Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.3144281.cx1/Gau-1680.inp -scrdir=/tmp/pbs.3144281.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 1681. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 17-Nov-2009 ****************************************** %chk=/work/lmt09/bchdt/oniom_nroot2_cas631gd_am1_con_alt3 %mem=800mb ---------------------------------------------------------------------- #p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read nosymm pop=full opt =conical ---------------------------------------------------------------------- 1/9=11,11=1,14=-1,18=20,19=9,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/9=11,11=1,14=-1,18=20,19=9,38=1,52=2,53=3172/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2032/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=1,17=6,18=6/1,5; 5/5=2,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 6/7=3/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1022/20; 3/5=2,16=1,25=1,41=700000,71=1,116=-2/1,2,3; 4/5=1,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3173/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=2033/20; 3/5=1,6=6,7=1,16=1,25=1,32=1,71=1,116=101/1,2,3; 4/5=5,16=3,17=6,18=6/1,5; 5/5=2,17=31000200,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/10=900005,28=2,31=1/3; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=1023/20; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,17=6,18=6,35=1/1; 5/5=2,17=30000000,35=1,38=5/2; 7/7=1,30=1,33=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2,53=3015/20; 7/9=1,44=-1/16; 1/9=11,11=1,14=-1,18=20,19=9,52=2/3(-21); 2/9=110,15=1/2; 99//99; Leave Link 1 at Tue Nov 17 18:26:21 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 0.27475 1.66325 3.33524 H H 0 1.44252 -0.31131 2.44694 H H 0 0.5502 3.71421 2.75062 H NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Tue Nov 17 18:26:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 estimate D2E/DX2 ! ! R2 R(1,3) 1.1247 estimate D2E/DX2 ! ! R3 R(1,4) 1.523 estimate D2E/DX2 ! ! R4 R(1,38) 1.7278 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) 1.7253 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) 111.3417 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3637 estimate D2E/DX2 ! ! A5 A(3,1,38) 85.2546 estimate D2E/DX2 ! ! A6 A(4,1,38) 131.1678 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) 114.0008 estimate D2E/DX2 ! ! A71 A(32,34,39) 119.6362 estimate D2E/DX2 ! ! A72 A(38,34,39) 121.0879 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) 92.5984 estimate D2E/DX2 ! ! A77 A(1,38,36) 105.2731 estimate D2E/DX2 ! ! A78 A(34,38,36) 100.785 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) -45.9366 estimate D2E/DX2 ! ! D8 D(38,1,4,6) -161.9163 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 76.8777 estimate D2E/DX2 ! ! D10 D(2,1,38,34) 50.3873 estimate D2E/DX2 ! ! D11 D(2,1,38,36) 152.3085 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 156.7746 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -101.3042 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -92.8995 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 9.0218 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) -28.3223 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.0425 estimate D2E/DX2 ! ! D104 D(35,32,34,38) 154.6926 estimate D2E/DX2 ! ! D105 D(35,32,34,39) 0.0574 estimate D2E/DX2 ! ! D106 D(31,33,36,38) 35.66 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -141.3195 estimate D2E/DX2 ! ! D108 D(37,33,36,38) -146.629 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 36.3915 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 156.0656 estimate D2E/DX2 ! ! D111 D(32,34,38,36) 49.9797 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -49.7061 estimate D2E/DX2 ! ! D113 D(39,34,38,36) -155.792 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -149.1105 estimate D2E/DX2 ! ! D115 D(33,36,38,34) -53.3796 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 27.8704 estimate D2E/DX2 ! ! D117 D(40,36,38,34) 123.6013 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 18:26:22 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 0.274750 1.663250 3.335243 39 1 0 1.442518 -0.311313 2.446944 40 1 0 0.550195 3.714215 2.750625 --------------------------------------------------------------------- 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 1.727837 2.379564 1.982146 2.961276 3.170858 39 H 2.708733 2.323798 3.535620 3.743205 4.506541 40 H 2.572879 3.654399 2.751935 2.694871 2.130814 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 3.806904 3.678323 3.565763 4.734862 3.981255 39 H 4.426254 3.684526 2.859914 4.596782 4.272340 40 H 3.681664 3.362368 3.840717 4.331730 3.045315 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 3.222393 4.610612 5.085523 6.039925 5.116704 39 H 3.846069 5.275957 4.782759 5.775157 4.274401 40 H 2.219342 3.209982 4.367960 5.149200 4.867261 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 5.465382 6.567071 5.475671 4.969751 3.939550 39 H 5.288486 6.208848 5.783584 4.515980 3.408382 40 H 4.626201 5.730521 4.244444 4.618748 3.910395 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 5.723328 5.341666 6.451983 5.016154 5.276561 39 H 4.806763 5.298542 6.341342 5.487408 5.052375 40 H 5.629970 4.845193 5.826620 4.160130 5.291590 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 5.355085 6.305162 4.370605 4.815412 4.813788 39 H 4.608461 6.117127 4.631050 4.856795 5.517404 40 H 5.713444 6.249946 4.561714 5.378259 4.623196 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 2.909254 2.622602 2.427372 1.725314 3.596920 39 H 3.398498 2.141466 3.868465 1.076005 2.461069 40 H 3.325644 3.748571 2.143090 3.256351 4.813695 36 37 38 39 40 36 C 0.000000 37 H 2.141468 0.000000 38 C 1.403024 3.343588 0.000000 39 H 3.396238 4.944349 2.460012 0.000000 40 H 1.075942 2.529324 2.150373 4.134409 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): 0.6775155 0.4777045 0.3239964 Leave Link 202 at Tue Nov 17 18:26:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 18:26:22 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= 552.581865714 ECS= 6.335099012 EG= 0.715724276 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.632689002 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 647.0725405105 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:26:22 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 18:26:22 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:26:22 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_alt3.chk B after Tr= -0.081422 -0.005735 0.109552 Rot= 0.999988 0.003222 -0.002928 0.002412 Ang= 0.57 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:26:23 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=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= 0.505473901992332 DIIS: error= 5.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.505473901992332 IErMin= 1 ErrMin= 5.48D-02 ErrMax= 5.48D-02 EMaxC= 1.00D-01 BMatC= 5.91D-02 BMatP= 5.91D-02 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-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=6.31D-03 MaxDP=1.16D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.242648176609805 Delta-E= -0.262825725383 Rises=F Damp=F DIIS: error= 2.10D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.242648176609805 IErMin= 2 ErrMin= 2.10D-02 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 5.91D-02 IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01 Coeff-Com: -0.528D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.417D+00 0.142D+01 RMSDP=4.18D-03 MaxDP=8.29D-02 DE=-2.63D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.172004398866307 Delta-E= -0.070643777743 Rises=F Damp=F DIIS: error= 6.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.172004398866307 IErMin= 3 ErrMin= 6.46D-03 ErrMax= 6.46D-03 EMaxC= 1.00D-01 BMatC= 1.27D-03 BMatP= 1.11D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.46D-02 Coeff-Com: 0.284D+00-0.110D+01 0.181D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.103D+01 0.176D+01 RMSDP=2.24D-03 MaxDP=3.69D-02 DE=-7.06D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.160466296502932 Delta-E= -0.011538102363 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.160466296502932 IErMin= 4 ErrMin= 1.02D-03 ErrMax= 1.02D-03 EMaxC= 1.00D-01 BMatC= 7.57D-05 BMatP= 1.27D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.841D-01 0.339D+00-0.735D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.832D-01 0.336D+00-0.727D+00 0.147D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.95D-04 MaxDP=7.53D-03 DE=-1.15D-02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.159661775382119 Delta-E= -0.000804521121 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.159661775382119 IErMin= 5 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 7.57D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: -0.661D-02 0.235D-01 0.311D-01-0.584D+00 0.154D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.659D-02 0.234D-01 0.310D-01-0.582D+00 0.153D+01 Gap= 0.301 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=3.70D-03 DE=-8.05D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.159504811006741 Delta-E= -0.000156964375 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.159504811006741 IErMin= 6 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 1.32D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.727D-02-0.295D-01 0.496D-01-0.500D-02-0.432D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.726D-02-0.295D-01 0.495D-01-0.499D-02-0.431D+00 0.141D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=1.73D-03 DE=-1.57D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.159478031507888 Delta-E= -0.000026779499 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.159478031507888 IErMin= 7 ErrMin= 5.89D-05 ErrMax= 5.89D-05 EMaxC= 1.00D-01 BMatC= 3.85D-07 BMatP= 2.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-03 0.200D-02-0.651D-02 0.323D-01-0.128D-01-0.426D+00 Coeff-Com: 0.141D+01 Coeff: -0.552D-03 0.200D-02-0.651D-02 0.323D-01-0.128D-01-0.426D+00 Coeff: 0.141D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=8.08D-04 DE=-2.68D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.159473082367867 Delta-E= -0.000004949140 Rises=F Damp=F DIIS: error= 2.77D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.159473082367867 IErMin= 8 ErrMin= 2.77D-05 ErrMax= 2.77D-05 EMaxC= 1.00D-01 BMatC= 8.00D-08 BMatP= 3.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-03 0.144D-02-0.313D-02 0.465D-02 0.637D-03 0.419D-01 Coeff-Com: -0.539D+00 0.149D+01 Coeff: -0.299D-03 0.144D-02-0.313D-02 0.465D-02 0.637D-03 0.419D-01 Coeff: -0.539D+00 0.149D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.57D-05 MaxDP=4.16D-04 DE=-4.95D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.159471903945132 Delta-E= -0.000001178423 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.159471903945132 IErMin= 9 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 8.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.126D-02-0.264D-02 0.636D-02-0.101D-01 0.126D-01 Coeff-Com: 0.658D-01-0.651D+00 0.158D+01 Coeff: -0.350D-03 0.126D-02-0.264D-02 0.636D-02-0.101D-01 0.126D-01 Coeff: 0.658D-01-0.651D+00 0.158D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=2.22D-04 DE=-1.18D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.159471593809599 Delta-E= -0.000000310136 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.159471593809599 IErMin=10 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03 0.470D-03-0.925D-03 0.124D-02-0.136D-02 0.542D-03 Coeff-Com: 0.201D-01 0.409D-01-0.659D+00 0.160D+01 Coeff: -0.113D-03 0.470D-03-0.925D-03 0.124D-02-0.136D-02 0.542D-03 Coeff: 0.201D-01 0.409D-01-0.659D+00 0.160D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=7.44D-06 MaxDP=1.18D-04 DE=-3.10D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.159471518578357 Delta-E= -0.000000075231 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.159471518578357 IErMin=11 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-04 0.140D-03-0.393D-03 0.129D-02-0.220D-02 0.138D-02 Coeff-Com: 0.302D-02 0.184D-01-0.352D-01-0.380D+00 0.139D+01 Coeff: -0.299D-04 0.140D-03-0.393D-03 0.129D-02-0.220D-02 0.138D-02 Coeff: 0.302D-02 0.184D-01-0.352D-01-0.380D+00 0.139D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.98D-06 MaxDP=4.38D-05 DE=-7.52D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.159471506347359 Delta-E= -0.000000012231 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.159471506347359 IErMin=12 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-06-0.104D-04 0.365D-04-0.565D-04-0.271D-04 0.145D-03 Coeff-Com: -0.108D-02 0.458D-02 0.134D-01-0.470D-01-0.273D+00 0.130D+01 Coeff: 0.194D-06-0.104D-04 0.365D-04-0.565D-04-0.271D-04 0.145D-03 Coeff: -0.108D-02 0.458D-02 0.134D-01-0.470D-01-0.273D+00 0.130D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=9.89D-07 MaxDP=1.51D-05 DE=-1.22D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.159471504980161 Delta-E= -0.000000001367 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.159471504980161 IErMin=13 ErrMin= 3.69D-07 ErrMax= 3.69D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-05-0.325D-05-0.151D-05 0.217D-04-0.946D-04 0.184D-03 Coeff-Com: -0.355D-03 0.302D-03 0.158D-02 0.687D-02-0.702D-02-0.269D+00 Coeff-Com: 0.127D+01 Coeff: 0.137D-05-0.325D-05-0.151D-05 0.217D-04-0.946D-04 0.184D-03 Coeff: -0.355D-03 0.302D-03 0.158D-02 0.687D-02-0.702D-02-0.269D+00 Coeff: 0.127D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=4.11D-06 DE=-1.37D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.159471504865792 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.159471504865792 IErMin=14 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-06-0.197D-05 0.353D-05 0.499D-05-0.217D-05-0.559D-04 Coeff-Com: 0.361D-04-0.185D-03 0.348D-03-0.609D-03 0.526D-02 0.336D-01 Coeff-Com: -0.428D+00 0.139D+01 Coeff: 0.282D-06-0.197D-05 0.353D-05 0.499D-05-0.217D-05-0.559D-04 Coeff: 0.361D-04-0.185D-03 0.348D-03-0.609D-03 0.526D-02 0.336D-01 Coeff: -0.428D+00 0.139D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.00D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.159471504847716 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.159471504847716 IErMin=15 ErrMin= 5.47D-08 ErrMax= 5.47D-08 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 1.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-06-0.633D-06 0.564D-06-0.847D-06-0.569D-05 0.266D-04 Coeff-Com: -0.257D-04 0.549D-05 0.667D-05 0.228D-03-0.152D-02-0.106D-01 Coeff-Com: 0.128D+00-0.690D+00 0.157D+01 Coeff: 0.252D-06-0.633D-06 0.564D-06-0.847D-06-0.569D-05 0.266D-04 Coeff: -0.257D-04 0.549D-05 0.667D-05 0.228D-03-0.152D-02-0.106D-01 Coeff: 0.128D+00-0.690D+00 0.157D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=5.20D-07 DE=-1.81D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.159471504845669 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.159471504845669 IErMin=16 ErrMin= 1.57D-08 ErrMax= 1.57D-08 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 2.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-06 0.582D-06-0.960D-06 0.216D-05 0.282D-06-0.693D-05 Coeff-Com: 0.760D-05-0.459D-05 0.542D-04-0.286D-03 0.424D-03 0.377D-02 Coeff-Com: -0.375D-01 0.221D+00-0.758D+00 0.157D+01 Coeff: -0.192D-06 0.582D-06-0.960D-06 0.216D-05 0.282D-06-0.693D-05 Coeff: 0.760D-05-0.459D-05 0.542D-04-0.286D-03 0.424D-03 0.377D-02 Coeff: -0.375D-01 0.221D+00-0.758D+00 0.157D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.29D-07 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.159471504848170 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.159471504845669 IErMin=17 ErrMin= 5.66D-09 ErrMax= 5.66D-09 EMaxC= 1.00D-01 BMatC= 3.11D-15 BMatP= 2.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.10D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.174D-07-0.366D-06 0.645D-06-0.388D-05 0.121D-04-0.246D-04 Coeff-Com: 0.232D-04 0.281D-04-0.523D-04-0.196D-03 0.361D-02-0.214D-01 Coeff-Com: 0.124D+00-0.555D+00 0.145D+01 Coeff: 0.174D-07-0.366D-06 0.645D-06-0.388D-05 0.121D-04-0.246D-04 Coeff: 0.232D-04 0.281D-04-0.523D-04-0.196D-03 0.361D-02-0.214D-01 Coeff: 0.124D+00-0.555D+00 0.145D+01 Gap= 0.302 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=7.38D-08 DE= 2.50D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.05D-09 MaxDP=7.38D-08 DE= 2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.159471504848 A.U. after 18 cycles Convg = 0.4050D-08 -V/T = 1.0011 KE=-1.433231618521D+02 PE=-1.091431081255D+03 EE= 5.878411741016D+02 Leave Link 502 at Tue Nov 17 18:26:23 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 -- -1.46004 -1.37530 -1.35155 -1.24387 -1.20444 Alpha occ. eigenvalues -- -1.15028 -1.06246 -1.05543 -0.90530 -0.89160 Alpha occ. eigenvalues -- -0.83945 -0.80534 -0.78315 -0.77327 -0.73500 Alpha occ. eigenvalues -- -0.62496 -0.61729 -0.60050 -0.59312 -0.57539 Alpha occ. eigenvalues -- -0.55275 -0.54920 -0.54281 -0.53229 -0.51641 Alpha occ. eigenvalues -- -0.51140 -0.49615 -0.48591 -0.48080 -0.47502 Alpha occ. eigenvalues -- -0.45767 -0.45415 -0.44764 -0.44111 -0.43147 Alpha occ. eigenvalues -- -0.42552 -0.42097 -0.41877 -0.41472 -0.40403 Alpha occ. eigenvalues -- -0.40058 -0.35984 -0.34084 -0.32816 Alpha virt. eigenvalues -- -0.02636 0.00912 0.07716 0.10665 0.12769 Alpha virt. eigenvalues -- 0.13393 0.13511 0.13712 0.13989 0.14232 Alpha virt. eigenvalues -- 0.14411 0.14808 0.15134 0.15357 0.15607 Alpha virt. eigenvalues -- 0.15816 0.16059 0.16189 0.16709 0.16767 Alpha virt. eigenvalues -- 0.16979 0.17061 0.17066 0.17349 0.17418 Alpha virt. eigenvalues -- 0.17763 0.17887 0.18111 0.18208 0.18462 Alpha virt. eigenvalues -- 0.18623 0.18752 0.19056 0.19163 0.19340 Alpha virt. eigenvalues -- 0.19426 0.19464 0.19698 0.19854 0.19948 Alpha virt. eigenvalues -- 0.20066 0.20233 0.20420 0.21556 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.46004 -1.37530 -1.35155 -1.24387 -1.20444 1 1 C 1S 0.11143 0.06584 -0.26190 0.21268 0.28430 2 1PX 0.02230 0.00205 -0.02813 -0.00396 0.01030 3 1PY 0.01520 0.01783 -0.03946 0.03905 0.02562 4 1PZ 0.01171 -0.04548 0.01821 -0.08798 0.03226 5 2 H 1S 0.03667 0.02359 -0.08781 0.07629 0.09397 6 3 H 1S 0.03996 0.01699 -0.09234 0.06894 0.11722 7 4 C 1S 0.09746 0.18442 -0.30093 0.37088 0.11374 8 1PX 0.01834 0.05117 -0.04515 0.04015 -0.04582 9 1PY -0.00799 -0.00546 0.02552 -0.03181 -0.03466 10 1PZ 0.01247 -0.01778 -0.01917 -0.00162 0.07467 11 5 H 1S 0.03869 0.06617 -0.10929 0.12367 0.04040 12 6 H 1S 0.02875 0.05859 -0.09664 0.13065 0.04143 13 7 C 1S 0.10083 0.28829 -0.27532 0.28060 -0.15322 14 1PX 0.00277 0.02989 0.02633 -0.08093 -0.07977 15 1PY 0.01287 0.04680 -0.02658 0.00934 -0.04646 16 1PZ 0.01816 0.02861 -0.04352 0.04209 0.01507 17 8 H 1S 0.03917 0.09976 -0.09662 0.09152 -0.04736 18 9 H 1S 0.03106 0.09707 -0.08817 0.09299 -0.06105 19 10 C 1S 0.11638 0.36559 -0.18377 0.01081 -0.28733 20 1PX 0.00651 0.03535 0.04907 -0.12095 -0.02438 21 1PY -0.01536 -0.04511 0.03719 -0.03414 0.02881 22 1PZ 0.00082 -0.02985 0.01016 -0.00083 0.04280 23 11 H 1S 0.06231 0.12635 -0.06986 -0.00885 -0.07439 24 12 H 1S 0.03774 0.12124 -0.06380 0.00768 -0.09938 25 13 C 1S 0.11106 0.38469 -0.03846 -0.24699 -0.22497 26 1PX -0.00294 -0.01677 0.05692 -0.06537 0.07649 27 1PY 0.00585 0.02352 0.00265 -0.02685 -0.01110 28 1PZ 0.02561 0.06862 0.00879 -0.04806 -0.00315 29 14 H 1S 0.03344 0.12308 -0.01571 -0.08129 -0.08344 30 15 H 1S 0.04056 0.13527 -0.01422 -0.08068 -0.07546 31 16 C 1S 0.12766 0.35775 0.11372 -0.32419 0.04790 32 1PX -0.01167 -0.05118 0.02507 0.03229 0.06864 33 1PY -0.02201 -0.05222 -0.02191 0.04010 -0.01732 34 1PZ 0.01783 0.00480 0.04720 0.01064 0.08655 35 17 H 1S 0.03928 0.11329 0.04028 -0.11075 0.02244 36 18 H 1S 0.04709 0.12545 0.04042 -0.10753 0.01785 37 19 C 1S 0.17138 0.28532 0.24469 -0.16193 0.27084 38 1PX -0.00487 -0.01364 0.02228 0.03020 0.04185 39 1PY 0.02051 0.05292 0.03443 -0.03685 0.03953 40 1PZ 0.02143 -0.03734 0.04984 0.09463 0.05622 41 20 H 1S 0.08535 0.09651 0.07795 -0.05729 0.06787 42 21 H 1S 0.05581 0.09383 0.08397 -0.05251 0.09634 43 22 C 1S 0.19405 0.16921 0.32744 0.10915 0.30844 44 1PX -0.02274 -0.01446 -0.01698 0.01275 -0.00184 45 1PY -0.03747 -0.02000 -0.05772 -0.03321 -0.03457 46 1PZ 0.01194 -0.05085 0.01436 0.10219 -0.04764 47 23 H 1S 0.05810 0.05987 0.10652 0.03129 0.11414 48 24 H 1S 0.07674 0.05602 0.11260 0.03559 0.09597 49 25 C 1S 0.22471 0.04643 0.33141 0.31130 0.08825 50 1PX -0.05696 0.01491 -0.04435 -0.04520 0.04771 51 1PY 0.01578 0.01748 0.03514 0.01786 0.04321 52 1PZ -0.00496 -0.03952 -0.02666 0.02840 -0.09261 53 26 H 1S 0.08134 0.01794 0.11465 0.10093 0.03186 54 27 H 1S 0.06626 0.01533 0.10701 0.11007 0.03296 55 28 C 1S 0.28707 -0.07663 0.25124 0.28673 -0.20882 56 1PX -0.03988 0.04551 0.03983 0.05446 0.08098 57 1PY -0.01087 0.00966 -0.00003 -0.00179 0.02640 58 1PZ -0.06740 0.00770 -0.05539 -0.04124 0.00827 59 29 H 1S 0.08971 -0.02735 0.07896 0.09763 -0.07975 60 30 H 1S 0.09475 -0.02502 0.08326 0.09715 -0.06619 61 31 C 1S 0.42795 -0.21057 0.06576 0.01063 -0.28872 62 1PX -0.01994 0.03807 0.10157 0.12303 -0.04139 63 1PY 0.00101 0.00439 0.00542 0.00924 0.03058 64 1PZ -0.02936 0.01304 0.03284 0.05502 -0.02343 65 32 C 1S 0.31998 -0.17186 -0.03604 -0.10074 -0.18857 66 1PX -0.02394 0.02282 0.05877 0.05696 -0.03931 67 1PY 0.09144 -0.04448 0.00656 -0.00591 -0.05184 68 1PZ 0.00948 -0.00895 0.02689 0.02788 -0.04334 69 33 C 1S 0.33972 -0.18700 -0.10291 -0.15331 -0.02197 70 1PX 0.01646 -0.00271 0.07130 0.05700 -0.11417 71 1PY -0.08972 0.05053 0.01558 0.02549 0.03811 72 1PZ -0.03040 0.01088 0.04148 0.03830 -0.05298 73 34 C 1S 0.22304 -0.11232 -0.14116 -0.12127 0.03876 74 1PX 0.03579 -0.02591 0.02543 -0.02460 -0.08661 75 1PY 0.05311 -0.02312 -0.03480 -0.02170 0.02870 76 1PZ 0.05079 -0.03794 -0.00879 -0.03578 -0.02715 77 35 H 1S 0.09501 -0.04735 0.00494 -0.01646 -0.07047 78 36 C 1S 0.28309 -0.13356 -0.24941 -0.18031 0.26802 79 1PX 0.05548 -0.03706 0.00674 -0.04153 -0.05722 80 1PY -0.05147 0.02502 0.05061 0.02167 -0.05981 81 1PZ 0.02908 -0.03443 0.00808 -0.03906 -0.02324 82 37 H 1S 0.09860 -0.05263 -0.01995 -0.03688 -0.01212 83 38 C 1S 0.20481 -0.08033 -0.23608 -0.08207 0.29403 84 1PX 0.07060 -0.04316 -0.03815 -0.06204 0.01417 85 1PY 0.04140 -0.01815 -0.04679 -0.02987 0.06851 86 1PZ -0.01356 -0.01463 0.04544 -0.03617 -0.05966 87 39 H 1S 0.05987 -0.02623 -0.04639 -0.02882 0.01825 88 40 H 1S 0.08461 -0.02324 -0.09392 -0.03840 0.10184 6 7 8 9 10 O O O O O Eigenvalues -- -1.15028 -1.06246 -1.05543 -0.90530 -0.89160 1 1 C 1S 0.10725 -0.16881 0.32789 -0.26471 -0.23219 2 1PX 0.00481 0.04116 -0.01628 0.07363 0.01535 3 1PY -0.01515 -0.03766 -0.00137 0.00348 0.05098 4 1PZ -0.01524 0.12345 0.05870 0.06994 -0.13351 5 2 H 1S 0.05502 -0.06340 0.12045 -0.11861 -0.09822 6 3 H 1S 0.03266 -0.05844 0.14853 -0.11982 -0.12680 7 4 C 1S 0.07520 -0.30607 -0.02584 -0.06852 0.25779 8 1PX -0.01018 0.04276 -0.09258 0.12087 0.00143 9 1PY -0.02326 0.03956 -0.04386 0.04705 0.02727 10 1PZ 0.01369 -0.02476 0.12113 -0.12001 -0.09936 11 5 H 1S 0.01470 -0.09753 -0.01094 -0.02298 0.09859 12 6 H 1S 0.03080 -0.13017 -0.00746 -0.04191 0.13199 13 7 C 1S -0.00853 0.03388 -0.29809 0.27301 0.06246 14 1PX -0.03478 0.14142 -0.00007 -0.01401 -0.16355 15 1PY -0.02021 0.05005 -0.03272 -0.00516 -0.05678 16 1PZ 0.00794 -0.02516 0.00386 -0.02157 -0.00552 17 8 H 1S 0.00614 0.01387 -0.09302 0.10155 0.01997 18 9 H 1S -0.00499 0.01576 -0.11606 0.11888 0.04108 19 10 C 1S -0.09094 0.28655 -0.09449 -0.05900 -0.28626 20 1PX -0.01105 0.02089 0.13771 -0.14900 0.00837 21 1PY 0.00075 -0.01363 0.04610 -0.05346 -0.01104 22 1PZ 0.00575 -0.03159 -0.00231 0.02616 -0.00843 23 11 H 1S -0.03955 0.09120 -0.03542 -0.00765 -0.11331 24 12 H 1S -0.03358 0.10427 -0.03537 -0.03024 -0.11669 25 13 C 1S -0.06022 0.11062 0.26938 -0.27589 0.09556 26 1PX 0.02886 -0.13538 0.08253 0.05306 0.17483 27 1PY -0.00527 -0.00152 0.03359 -0.01871 0.02022 28 1PZ 0.00166 -0.02417 0.01441 0.04802 -0.01293 29 14 H 1S -0.02355 0.04720 0.10725 -0.13411 0.05741 30 15 H 1S -0.01741 0.03572 0.08575 -0.09212 0.03743 31 16 C 1S 0.03427 -0.24610 0.20361 0.15426 0.24214 32 1PX 0.02115 -0.05371 -0.06582 0.09844 -0.00868 33 1PY -0.01092 0.03142 0.00306 -0.03374 0.03418 34 1PZ 0.02639 -0.05285 -0.10919 0.11205 -0.11457 35 17 H 1S 0.01404 -0.10029 0.08009 0.07006 0.12840 36 18 H 1S 0.00896 -0.07911 0.06460 0.04755 0.08641 37 19 C 1S 0.09417 -0.20962 -0.18401 0.22766 -0.20120 38 1PX 0.00141 0.01663 -0.04639 -0.02212 -0.01664 39 1PY 0.00395 -0.03653 -0.00494 0.00076 0.02126 40 1PZ 0.00111 0.09081 -0.11454 -0.11577 -0.09851 41 20 H 1S 0.04637 -0.06221 -0.06503 0.07868 -0.09115 42 21 H 1S 0.03491 -0.07440 -0.06723 0.09922 -0.07549 43 22 C 1S 0.02815 0.13009 -0.27129 -0.24635 -0.11061 44 1PX -0.00259 0.03997 0.00247 -0.05120 0.04937 45 1PY -0.00618 -0.03177 0.01289 -0.01378 -0.01624 46 1PZ -0.03866 0.12734 0.07073 -0.10763 0.13275 47 23 H 1S 0.01186 0.04927 -0.10601 -0.11428 -0.03448 48 24 H 1S -0.00121 0.03357 -0.08975 -0.09869 -0.05110 49 25 C 1S -0.05630 0.31041 0.10081 -0.09698 0.28718 50 1PX 0.01502 0.03224 -0.06167 -0.08777 0.06149 51 1PY -0.01028 0.02758 -0.04409 -0.07388 -0.02222 52 1PZ -0.03006 -0.01343 0.13973 0.13752 0.05872 53 26 H 1S -0.00449 0.10754 0.02897 -0.02811 0.11616 54 27 H 1S -0.02456 0.13166 0.04627 -0.04609 0.15603 55 28 C 1S -0.11703 -0.02957 0.32756 0.29925 -0.06473 56 1PX 0.00304 0.15851 0.03766 0.01317 0.17736 57 1PY -0.03839 0.00680 -0.01653 -0.02957 0.00723 58 1PZ -0.00152 -0.01482 0.01220 0.06683 -0.01085 59 29 H 1S -0.02996 -0.00795 0.13669 0.15496 -0.01877 60 30 H 1S -0.06471 -0.01477 0.11663 0.11484 -0.02509 61 31 C 1S -0.01619 -0.28275 -0.03054 -0.09381 -0.20600 62 1PX 0.01521 0.01403 0.14013 0.14502 -0.07057 63 1PY -0.21184 -0.05267 -0.00969 -0.04335 -0.00500 64 1PZ -0.06567 -0.02744 0.08164 0.07959 -0.05391 65 32 C 1S 0.48180 0.01317 -0.10302 -0.05815 0.07839 66 1PX -0.08302 -0.07909 0.02354 -0.00018 -0.07175 67 1PY -0.04885 -0.08491 -0.01816 -0.04055 -0.09219 68 1PZ -0.07564 -0.07778 0.01645 -0.01009 -0.07963 69 33 C 1S -0.38543 -0.16433 -0.20566 -0.20454 0.12410 70 1PX 0.06032 -0.11873 0.01194 -0.07983 -0.12615 71 1PY -0.02751 0.03505 0.01356 0.01657 0.06523 72 1PZ 0.03139 -0.05506 0.02271 -0.02628 -0.05716 73 34 C 1S 0.44854 0.22972 0.00834 0.05726 0.11847 74 1PX 0.11760 -0.01836 -0.08501 -0.04373 0.10054 75 1PY -0.03090 0.00934 0.01005 0.01719 -0.04793 76 1PZ 0.07041 0.01594 -0.03010 -0.00334 0.03046 77 35 H 1S 0.17830 0.00906 -0.02389 -0.00687 0.04179 78 36 C 1S -0.33587 0.18060 -0.00935 0.17223 0.11806 79 1PX -0.06779 -0.06403 -0.11339 -0.10600 0.09939 80 1PY -0.05700 -0.07026 -0.07172 -0.07232 0.09927 81 1PZ -0.06618 -0.02878 -0.06472 -0.04290 0.06546 82 37 H 1S -0.15406 -0.07086 -0.06908 -0.08849 0.05812 83 38 C 1S 0.00247 0.22813 0.22464 0.18259 -0.19879 84 1PX 0.01083 0.07199 -0.04153 0.06862 0.06763 85 1PY -0.12846 0.03419 0.00540 0.07679 0.01313 86 1PZ -0.03954 0.00525 -0.08518 0.03502 0.08561 87 39 H 1S 0.17161 0.08681 0.01529 0.01929 0.05358 88 40 H 1S -0.12397 0.06107 0.00727 0.07187 0.05059 11 12 13 14 15 O O O O O Eigenvalues -- -0.83945 -0.80534 -0.78315 -0.77327 -0.73500 1 1 C 1S 0.06638 -0.07147 -0.13144 -0.15335 0.24228 2 1PX 0.02230 0.05368 0.01416 0.02137 -0.07962 3 1PY -0.10240 -0.03412 0.08235 0.06362 -0.09807 4 1PZ 0.02224 0.09247 -0.04347 -0.06807 -0.00619 5 2 H 1S 0.08922 -0.02727 -0.09577 -0.08781 0.16756 6 3 H 1S 0.00499 -0.03481 -0.06145 -0.08307 0.12956 7 4 C 1S -0.10468 -0.08741 0.16418 0.17912 -0.24346 8 1PX 0.03985 0.09800 -0.05054 -0.06128 0.05215 9 1PY -0.05329 -0.03756 0.10673 0.03623 -0.15289 10 1PZ -0.01869 -0.10623 0.00823 -0.04967 0.07031 11 5 H 1S -0.08457 -0.08906 0.14299 0.08761 -0.18161 12 6 H 1S -0.04630 -0.03573 0.07401 0.11588 -0.13483 13 7 C 1S 0.09781 0.27237 -0.18599 -0.06768 0.16954 14 1PX 0.03110 -0.03608 -0.05498 -0.08658 0.11331 15 1PY -0.03826 -0.11252 0.12071 -0.04934 -0.11607 16 1PZ -0.02069 -0.09165 0.07550 -0.02437 -0.06310 17 8 H 1S 0.07247 0.15242 -0.15140 -0.01675 0.15725 18 9 H 1S 0.04706 0.16571 -0.11361 -0.00421 0.09597 19 10 C 1S -0.02160 -0.26485 0.16816 -0.17961 -0.07321 20 1PX -0.02382 -0.01942 -0.01932 0.13688 -0.01827 21 1PY -0.03544 -0.10956 0.14205 -0.04973 -0.10230 22 1PZ -0.01572 -0.09821 0.08308 -0.09102 -0.03837 23 11 H 1S -0.02587 -0.18041 0.12480 -0.12173 -0.04884 24 12 H 1S -0.02172 -0.14615 0.13789 -0.10840 -0.08043 25 13 C 1S -0.03680 0.11947 -0.12716 0.33898 -0.00731 26 1PX 0.00703 0.11708 -0.01738 -0.02352 0.01126 27 1PY -0.00755 -0.01527 0.13408 -0.11932 -0.03067 28 1PZ 0.00231 -0.08149 0.06565 -0.14537 -0.02372 29 14 H 1S -0.01749 0.09414 -0.05514 0.18804 0.00258 30 15 H 1S -0.00778 0.07295 -0.14971 0.22300 0.02283 31 16 C 1S 0.03612 0.11215 0.14939 -0.32507 0.03609 32 1PX 0.02080 0.00705 0.00723 -0.08933 0.02819 33 1PY 0.00792 0.07532 0.16932 -0.14630 0.03765 34 1PZ 0.01516 -0.11297 0.01173 -0.04989 -0.00090 35 17 H 1S 0.02034 0.09080 0.07506 -0.17525 0.03317 36 18 H 1S 0.01922 0.06049 0.16684 -0.21211 0.03305 37 19 C 1S -0.00227 -0.24474 -0.22885 0.14162 -0.06916 38 1PX 0.00551 0.04463 0.02454 0.01450 0.01613 39 1PY 0.03113 0.11031 0.19787 -0.10244 0.07623 40 1PZ -0.01716 0.03431 0.04457 0.12395 0.01525 41 20 H 1S -0.02400 -0.15595 -0.16213 0.09515 -0.05483 42 21 H 1S -0.00899 -0.13246 -0.17602 0.08331 -0.05820 43 22 C 1S 0.01696 0.23447 0.25795 0.11816 0.10299 44 1PX -0.01074 0.04710 0.00289 -0.04462 -0.00319 45 1PY 0.04036 0.10985 0.20105 0.01080 0.10150 46 1PZ -0.00606 0.06214 -0.00291 -0.08995 -0.02600 47 23 H 1S 0.01132 0.14116 0.15739 0.03445 0.07018 48 24 H 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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 4.151060 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.916272 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.919497 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.139303 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.903018 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909618 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 3.966974 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 4.208151 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 4.201017 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 4.071820 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.871793 0.000000 36 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.050976 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 0.868330 0.000000 0.000000 0.000000 38 C 0.000000 4.079893 0.000000 0.000000 39 H 0.000000 0.000000 0.866703 0.000000 40 H 0.000000 0.000000 0.000000 0.867168 Mulliken atomic charges: 1 1 C -0.192442 2 H 0.087299 3 H 0.065478 4 C -0.135396 5 H 0.072645 6 H 0.084706 7 C -0.155514 8 H 0.083900 9 H 0.073518 10 C -0.161742 11 H 0.086174 12 H 0.074104 13 C -0.154775 14 H 0.075471 15 H 0.080623 16 C -0.154371 17 H 0.075082 18 H 0.079371 19 C -0.165856 20 H 0.092800 21 H 0.075802 22 C -0.155608 23 H 0.077594 24 H 0.082730 25 C -0.151060 26 H 0.083728 27 H 0.080503 28 C -0.139303 29 H 0.096982 30 H 0.090382 31 C 0.033026 32 C -0.208151 33 C -0.201017 34 C -0.071820 35 H 0.128207 36 C -0.050976 37 H 0.131670 38 C -0.079893 39 H 0.133297 40 H 0.132832 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039665 2 H 0.000000 3 H 0.000000 4 C 0.021955 5 H 0.000000 6 H 0.000000 7 C 0.001904 8 H 0.000000 9 H 0.000000 10 C -0.001463 11 H 0.000000 12 H 0.000000 13 C 0.001319 14 H 0.000000 15 H 0.000000 16 C 0.000082 17 H 0.000000 18 H 0.000000 19 C 0.002745 20 H 0.000000 21 H 0.000000 22 C 0.004715 23 H 0.000000 24 H 0.000000 25 C 0.013172 26 H 0.000000 27 H 0.000000 28 C 0.048061 29 H 0.000000 30 H 0.000000 31 C 0.033026 32 C -0.079945 33 C -0.069346 34 C 0.061477 35 H 0.000000 36 C 0.081856 37 H 0.000000 38 C -0.079893 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= 1.6985 Y= 0.5107 Z= -0.3724 Tot= 1.8123 N-N= 6.470725405105D+02 E-N=-1.091431081257D+03 KE=-1.433231618521D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.460036 -2.567934 2 O -1.375298 -2.432129 3 O -1.351547 -2.405911 4 O -1.243873 -2.298141 5 O -1.204444 -2.292864 6 O -1.150276 -2.238402 7 O -1.062460 -2.142425 8 O -1.055427 -2.106969 9 O -0.905296 -1.934059 10 O -0.891601 -1.925986 11 O -0.839450 -1.840067 12 O -0.805341 -1.752888 13 O -0.783154 -1.621003 14 O -0.773273 -1.674373 15 O -0.735003 -1.675709 16 O -0.624958 -1.531766 17 O -0.617293 -1.508489 18 O -0.600501 -1.484391 19 O -0.593118 -1.479636 20 O -0.575387 -1.462275 21 O -0.552753 -1.501543 22 O -0.549197 -1.488794 23 O -0.542805 -1.494678 24 O -0.532291 -1.491629 25 O -0.516411 -1.408056 26 O -0.511403 -1.466310 27 O -0.496146 -1.416561 28 O -0.485911 -1.499726 29 O -0.480801 -1.352626 30 O -0.475022 -1.353467 31 O -0.457670 -1.466848 32 O -0.454146 -1.346544 33 O -0.447636 -1.317184 34 O -0.441115 -1.386988 35 O -0.431468 -1.307372 36 O -0.425518 -1.333847 37 O -0.420973 -1.239733 38 O -0.418770 -1.219168 39 O -0.414724 -1.267174 40 O -0.404032 -1.188431 41 O -0.400581 -1.167721 42 O -0.359840 -1.441863 43 O -0.340837 -1.569778 44 O -0.328160 -1.560124 45 V -0.026360 -1.544414 46 V 0.009124 -1.507418 47 V 0.077157 -1.463666 48 V 0.106645 -1.354630 49 V 0.127694 -1.057831 50 V 0.133930 -1.251103 51 V 0.135113 -1.122899 52 V 0.137117 -1.142250 53 V 0.139894 -1.103416 54 V 0.142320 -0.961668 55 V 0.144107 -1.080736 56 V 0.148076 -1.138837 57 V 0.151345 -1.114045 58 V 0.153573 -1.107456 59 V 0.156071 -1.106295 60 V 0.158165 -1.036133 61 V 0.160592 -1.029620 62 V 0.161893 -1.165083 63 V 0.167093 -0.984494 64 V 0.167668 -1.107830 65 V 0.169789 -0.968505 66 V 0.170610 -1.205748 67 V 0.170665 -0.972058 68 V 0.173488 -1.040523 69 V 0.174179 -1.068851 70 V 0.177632 -0.924650 71 V 0.178866 -1.072047 72 V 0.181109 -1.017849 73 V 0.182076 -1.095217 74 V 0.184616 -1.009516 75 V 0.186235 -1.115531 76 V 0.187523 -1.128068 77 V 0.190561 -1.170194 78 V 0.191632 -1.268485 79 V 0.193401 -1.151857 80 V 0.194255 -1.055801 81 V 0.194638 -1.203705 82 V 0.196981 -1.034189 83 V 0.198539 -1.054259 84 V 0.199484 -1.026320 85 V 0.200658 -1.106217 86 V 0.202326 -1.263207 87 V 0.204200 -1.280761 88 V 0.215560 -1.274363 Total kinetic energy from orbitals=-1.433231618521D+02 Leave Link 601 at Tue Nov 17 18:26:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.68246070D-01 2.00933107D-01-1.46526967D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:26:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 18:26:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.2816282537 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 18:26:24 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 1.734D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 18:26:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:26:24 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_alt3.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:26:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 18:26:26 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.039680 CU -0.060469 UV -0.076996 TOTAL -230.392881 WARNING! : large rotation I J = 21 20 Step scaled by 0.3708225382190054 ITN= 1 MaxIt= 64 E= -230.2157364063 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.2996845801 DE=-8.39D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.3870898444 DE=-8.74D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.4404463496 DE=-5.34D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.4615190244 DE=-2.11D-02 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.4754448950 DE=-1.39D-02 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.4820154439 DE=-6.57D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.4860773939 DE=-4.06D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.4879751345 DE=-1.90D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.4894728432 DE=-1.50D-03 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.4899331975 DE=-4.60D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.4900793867 DE=-1.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.4901404504 DE=-6.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.4901660914 DE=-2.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.4901781978 DE=-1.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.4901823840 DE=-4.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.4901871353 DE=-4.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.4901891650 DE=-2.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.4901905318 DE=-1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.4901912265 DE=-6.95D-07 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.4901916201 DE=-3.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.4901918190 DE=-1.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.4901919209 DE=-1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.4901919669 DE=-4.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.4901919851 DE=-1.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.4901919889 DE=-3.80D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6145004753 ( 1) 0.8840613 ( 3)-0.2213661 ( 31)-0.1708039 ( 13)-0.1342006 ( 17) 0.1230507 ( 64)-0.1226162 ( 2)-0.1084866 ( 36)-0.0951844 ( 20) 0.0888497 ( 4)-0.0850032 ( 5) 0.0832336 ( 7)-0.0759266 ( 101)-0.0624266 ( 67) 0.0534114 ( 47) 0.0531871 ( 62)-0.0435545 ( 78) 0.0426095 ( 41)-0.0419232 ( 69)-0.0410775 ( 6) 0.0409540 ( 11)-0.0398429 ( 105) 0.0393258 ( 60)-0.0387962 ( 42) 0.0351184 ( 29)-0.0348414 ( 43)-0.0310236 ( 15) 0.0298389 ( 142) 0.0285783 ( 73)-0.0280272 ( 21) 0.0263313 ( 24) 0.0249681 ( 14)-0.0238410 ( 45)-0.0237081 ( 10) 0.0228507 ( 9) 0.0224362 ( 171) 0.0222195 ( 57) 0.0219520 ( 135) 0.0217417 ( 84) 0.0203289 ( 58)-0.0202056 ( 88) 0.0197498 ( 19) 0.0196005 ( 8) 0.0190443 ( 40)-0.0183753 ( 49)-0.0183303 ( 23)-0.0173056 ( 30) 0.0172106 ( 160) 0.0167698 ( 22)-0.0166721 ( 25) 0.0154641 ( ( 2) EIGENVALUE -230.4901919863 ( 4) 0.7257533 ( 5)-0.3664064 ( 6) 0.2426289 ( 7) 0.1649767 ( 24)-0.1507251 ( 21)-0.1388271 ( 9) 0.1220685 ( 22)-0.1152144 ( 2) 0.1137725 ( 19)-0.1106207 ( 13)-0.1061676 ( 1) 0.1042723 ( 47)-0.1020356 ( 20)-0.0998331 ( 49) 0.0962771 ( 45) 0.0958915 ( 16)-0.0801218 ( 52)-0.0653383 ( 71) 0.0643580 ( 37) 0.0639214 ( 25)-0.0636521 ( 99)-0.0627317 ( 70)-0.0626221 ( 76) 0.0609185 ( 44)-0.0576803 ( 106)-0.0559468 ( 61)-0.0549447 ( 17) 0.0521696 ( 3)-0.0507979 ( 36)-0.0506767 ( 113)-0.0489220 ( 38) 0.0467008 ( 18) 0.0456981 ( 11)-0.0447549 ( 137)-0.0426925 ( 112) 0.0421943 ( 26) 0.0411321 ( 39)-0.0385834 ( 56)-0.0368020 ( 72) 0.0350202 ( 15)-0.0348854 ( 103) 0.0341607 ( 35) 0.0333969 ( 33) 0.0317228 ( 108) 0.0316466 ( 30) 0.0308176 ( 58) 0.0306742 ( 42) 0.0294553 ( 154)-0.0266657 ( 150)-0.0258211 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187068D+01 2 0.476188D-02 0.120511D+01 3 0.199537D-01 0.107236D-01 0.158296D+01 4 -0.529742D-01 -0.255271D+00 0.232581D+00 0.868266D+00 5 -0.402549D-01 0.275541D-01 -0.268678D+00 0.455298D-01 0.356991D+00 6 -0.133411D-01 -0.515219D-01 -0.520592D-01 -0.778865D-02 -0.597483D-02 6 6 0.115990D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193624D+01 2 -0.474637D-02 0.183332D+01 3 -0.199560D-01 -0.107446D-01 0.180014D+01 4 0.529733D-01 0.255290D+00 -0.232605D+00 0.212254D+00 5 0.402602D-01 -0.275627D-01 0.268660D+00 -0.455190D-01 0.157636D+00 6 0.133424D-01 0.515171D-01 0.520547D-01 0.779310D-02 0.598700D-02 6 6 0.604078D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190346D+01 2 0.775851D-05 0.151922D+01 3 -0.113162D-05 -0.104753D-04 0.169155D+01 4 -0.454164D-06 0.963576D-05 -0.119795D-04 0.540260D+00 5 0.267769D-05 -0.432132D-05 -0.879247D-05 0.540966D-05 0.257314D+00 6 0.643601D-06 -0.240768D-05 -0.221026D-05 0.222923D-05 0.608675D-05 6 6 0.881989D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 18:31:56 2009, MaxMem= 104857600 cpu: 330.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 18:31:56 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 Tue Nov 17 18:31:57 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= -0.1243085 Derivative Coupling -0.0010629144 0.0057186495 0.0008208731 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003033101 0.0014823567 -0.0003452938 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0142520315 0.0743645364 0.0098996865 -0.0441811419 -0.0426234563 -0.0415410973 0.0675133568 -0.0239498670 0.0347466310 0.0592228783 -0.0143770357 0.0208837094 0.0002340922 0.0000697057 -0.0018730846 -0.0534028054 -0.0496617939 -0.0401841240 -0.0047666748 -0.0033930906 0.0082142666 -0.0111572995 0.0527423671 0.0146396009 -0.0030842214 0.0014390318 0.0003356621 0.0052400718 -0.0018114035 -0.0055968300 Unscaled Gradient Difference -0.0021701951 0.0049885619 0.0023791459 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009187036 0.0013977950 -0.0005955353 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0388596050 0.0515010038 0.0025890652 -0.0532700241 -0.0352371158 -0.0452069702 0.0346524442 -0.0255161821 0.0138489784 0.0531099764 -0.0110849517 0.0448529276 0.0055309322 0.0026256494 -0.0081623921 -0.0389887153 -0.0602393943 -0.0012069376 0.0009183970 0.0004909013 -0.0012345011 0.0496829659 0.0711692756 -0.0262125803 -0.0039737916 -0.0055658252 0.0104825371 -0.0075510881 0.0054702822 0.0084662624 Gradient of iOther State 0.0056015747 -0.0068591401 -0.0788917553 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0030833982 -0.0002910505 -0.0073865743 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0271847614 -0.0235027002 -0.0095516059 0.0060905101 0.0197634144 0.0240176431 -0.0431386769 0.0009454514 -0.0189920480 0.0549495101 -0.0232163201 -0.0829036457 -0.0079872303 -0.0035521743 0.0095521059 0.0368598996 0.0017931985 -0.0082549343 -0.0069013070 -0.0034738046 0.0083986501 -0.0905964277 0.0487501555 0.1847860209 0.0081905106 -0.0004283541 -0.0036552677 0.0128302737 -0.0099286759 -0.0171185891 Gradient of iVec State. 0.0034313796 -0.0018705782 -0.0765126094 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021646947 0.0011067445 -0.0079821096 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0116748437 0.0279983036 -0.0069625407 -0.0471795140 -0.0154737014 -0.0211893270 -0.0084862327 -0.0245707307 -0.0051430696 0.1080594864 -0.0343012718 -0.0380507181 -0.0024562981 -0.0009265249 0.0013897138 -0.0021288158 -0.0584461958 -0.0094618719 -0.0059829099 -0.0029829033 0.0071641491 -0.0409134618 0.1199194311 0.1585734406 0.0042167190 -0.0059941793 0.0068272694 0.0052791856 -0.0044583937 -0.0086523266 The angle between DerCp and UGrDif has cos= 0.813 and it is: 0.621 rad or : 35.58 degrees. The length**2 of DerCp is:0.0321 and GrDif is:0.0311 But the length of DerCp is:0.1791 and GrDif is:0.1764 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1791) and UGrDif(L=0.1764) is 35.58 degs Angle of Force (L=0.2643) and UGrDif(L=0.1764) is 69.62 degs Angle of Force (L=0.2643) and DerCp (L=0.1791) is 59.08 degs Projected Gradient of iVec State. 0.0038313334 -0.0060806928 -0.0766050722 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0015771950 0.0000476433 -0.0078184905 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0093162805 -0.0308644200 -0.0161118730 -0.0191865135 0.0165045717 0.0066329177 -0.0656513316 -0.0083618362 -0.0357904714 0.0649047996 -0.0232684645 -0.0452274638 -0.0009891463 -0.0001884198 0.0007593302 0.0395247744 -0.0270918620 0.0305396212 -0.0009111640 0.0005772260 -0.0014686832 -0.0144120012 0.0888341123 0.1357971719 0.0060923570 -0.0091530576 0.0097164090 -0.0023096323 -0.0009548006 -0.0004233960 Projected Ivec Gradient: RMS= 0.02050 MAX= 0.13580 Leave Link 1003 at Tue Nov 17 18:33:18 2009, MaxMem= 104857600 cpu: 80.7 (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 0.00000 0.00006 -0.00001 0.00003 0.00057 2 2S 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-0.00277 -0.00214 84 10 C 1S 0.00000 0.00000 -0.00044 -0.00051 -0.00196 85 2S 0.00002 -0.00045 0.01015 0.00738 0.03060 86 2PX 0.00014 -0.00049 0.00698 -0.00051 0.01971 87 2PY 0.00006 -0.00213 0.03192 0.02301 0.05497 88 2PZ 0.00000 -0.00001 0.00011 0.00012 0.00027 89 3S 0.00024 0.00013 -0.00070 0.00396 0.01286 90 3PX 0.00144 -0.00069 0.00587 -0.00546 0.00646 91 3PY 0.00050 -0.00168 0.01836 0.00733 0.01005 92 3PZ -0.00002 0.00000 -0.00002 0.00003 -0.00008 93 4XX 0.00000 0.00001 -0.00024 -0.00013 0.00005 94 4YY 0.00000 -0.00020 0.00287 0.00344 0.00218 95 4ZZ 0.00000 0.00000 -0.00058 -0.00039 -0.00109 96 4XY 0.00000 -0.00016 0.00185 0.00000 0.00391 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00002 99 11 H 1S -0.00051 0.00000 0.00000 0.00000 0.00000 100 2S -0.00164 0.00000 0.00007 -0.00001 0.00024 101 12 H 1S 0.00000 -0.00206 0.03128 0.01209 0.05409 102 2S 0.00001 -0.00125 0.01408 0.00703 0.02855 71 72 73 74 75 71 2PZ 0.36212 72 3S 0.00000 0.24922 73 3PX 0.00000 0.00000 0.14321 74 3PY 0.00000 0.00000 0.00000 0.12148 75 3PZ 0.13675 0.00000 0.00000 0.00000 0.18546 76 4XX 0.00000 0.00033 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00524 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00188 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 -0.00022 -0.00145 -0.00035 -0.00334 -0.00223 83 2S -0.00273 -0.00330 -0.00102 -0.00707 -0.00678 84 10 C 1S 0.00000 0.00053 0.00005 -0.00091 0.00002 85 2S 0.00005 0.00328 0.00060 0.01737 0.00001 86 2PX 0.00007 0.00779 -0.00232 0.00691 -0.00006 87 2PY 0.00010 0.03022 0.00942 0.01317 0.00011 88 2PZ 0.00232 0.00055 0.00000 0.00034 -0.00087 89 3S 0.00005 -0.03523 -0.00338 -0.00435 0.00001 90 3PX 0.00004 0.00543 -0.01098 0.00059 -0.00013 91 3PY 0.00005 0.01801 0.00436 -0.00167 0.00009 92 3PZ -0.00364 0.00080 -0.00010 0.00021 -0.01482 93 4XX 0.00001 -0.00024 -0.00069 0.00008 0.00002 94 4YY -0.00002 0.00360 0.00239 0.00081 -0.00006 95 4ZZ 0.00000 -0.00275 -0.00056 -0.00192 0.00000 96 4XY 0.00003 0.00081 0.00029 0.00044 0.00002 97 4XZ 0.00079 -0.00001 -0.00001 -0.00001 0.00062 98 4YZ 0.00178 -0.00001 0.00002 -0.00001 0.00140 99 11 H 1S 0.00000 0.00006 0.00000 0.00019 0.00001 100 2S 0.00001 0.00090 0.00002 0.00224 0.00027 101 12 H 1S 0.02944 0.04268 0.00885 0.04226 0.01898 102 2S 0.01282 0.02732 0.00875 0.03633 0.01058 76 77 78 79 80 76 4XX 0.00105 77 4YY -0.00029 0.00168 78 4ZZ -0.00008 -0.00012 0.00074 79 4XY 0.00000 0.00000 0.00000 0.00152 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00108 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00001 0.00001 0.00000 0.00005 -0.00001 83 2S -0.00024 0.00032 -0.00010 0.00015 -0.00011 84 10 C 1S 0.00000 -0.00016 0.00000 -0.00015 0.00000 85 2S -0.00007 0.00231 -0.00048 0.00167 -0.00002 86 2PX -0.00014 0.00258 -0.00023 -0.00001 0.00000 87 2PY -0.00018 0.00143 -0.00077 0.00270 -0.00001 88 2PZ 0.00000 0.00005 0.00000 0.00001 0.00046 89 3S 0.00027 0.00203 -0.00091 0.00064 -0.00001 90 3PX -0.00086 0.00173 -0.00010 0.00033 0.00000 91 3PY 0.00005 0.00012 -0.00088 0.00021 0.00000 92 3PZ 0.00000 0.00004 -0.00001 0.00000 0.00034 93 4XX -0.00001 0.00004 0.00000 -0.00001 0.00000 94 4YY -0.00013 0.00030 -0.00004 0.00007 0.00000 95 4ZZ 0.00003 -0.00011 0.00003 0.00000 0.00000 96 4XY 0.00000 0.00001 -0.00004 0.00003 0.00000 97 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 101 12 H 1S -0.00074 0.00324 0.00084 0.00173 0.00054 102 2S -0.00163 0.00276 0.00125 0.00034 0.00004 81 82 83 84 85 81 4YZ 0.00151 82 9 H 1S 0.00004 0.20927 83 2S 0.00010 0.08824 0.09614 84 10 C 1S 0.00000 0.00000 0.00000 2.06329 85 2S 0.00000 0.00000 0.00010 -0.02156 0.29883 86 2PX 0.00000 0.00000 0.00011 0.00000 0.00000 87 2PY 0.00003 0.00000 0.00021 0.00000 0.00000 88 2PZ 0.00137 0.00000 0.00002 0.00000 0.00000 89 3S 0.00000 0.00003 0.00038 -0.03846 0.27581 90 3PX 0.00000 0.00006 0.00064 0.00000 0.00000 91 3PY 0.00001 0.00011 0.00105 0.00000 0.00000 92 3PZ 0.00108 0.00001 0.00016 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00018 -0.00132 94 4YY -0.00001 0.00000 0.00001 -0.00027 0.00181 95 4ZZ 0.00000 0.00000 -0.00001 -0.00029 -0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 100 2S 0.00000 0.00000 0.00000 0.00003 -0.00029 101 12 H 1S 0.00389 -0.00001 -0.00028 0.00000 -0.00018 102 2S 0.00063 -0.00035 -0.00116 0.00014 -0.00233 86 87 88 89 90 86 2PX 0.32815 87 2PY 0.00000 0.36872 88 2PZ 0.00000 0.00000 0.32481 89 3S 0.00000 0.00000 0.00000 0.45029 90 3PX 0.11054 0.00000 0.00000 0.00000 0.12877 91 3PY 0.00000 0.08526 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.12974 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00138 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00290 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00517 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 -0.00003 -0.00012 -0.00002 -0.00103 -0.00070 100 2S -0.00050 -0.00257 -0.00058 -0.00351 -0.00214 101 12 H 1S 0.00000 -0.00058 -0.00003 -0.00136 0.00029 102 2S 0.00012 -0.00715 -0.00064 -0.00202 0.00081 91 92 93 94 95 91 3PY 0.06926 92 3PZ 0.00000 0.16802 93 4XX 0.00000 0.00000 0.00104 94 4YY 0.00000 0.00000 -0.00006 0.00172 95 4ZZ 0.00000 0.00000 -0.00020 -0.00049 0.00226 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 -0.00200 -0.00040 0.00000 0.00001 0.00000 100 2S -0.00550 -0.00190 -0.00013 0.00022 -0.00005 101 12 H 1S -0.00505 -0.00108 0.00000 0.00006 0.00000 102 2S -0.01479 -0.00313 0.00004 0.00024 -0.00014 96 97 98 99 100 96 4XY 0.00217 97 4XZ 0.00000 0.00162 98 4YZ 0.00000 0.00000 0.00066 99 11 H 1S 0.00000 0.00000 0.00000 0.20878 100 2S -0.00009 0.00001 0.00000 0.08930 0.09790 101 12 H 1S -0.00001 0.00000 0.00002 0.00000 0.00000 102 2S -0.00009 0.00001 0.00002 0.00000 -0.00010 101 102 101 12 H 1S 0.20926 102 2S 0.08927 0.10093 Gross orbital populations: 1 1 1 H 1S 0.46851 2 2S 0.41847 3 2 H 1S 0.53167 4 2S 0.27037 5 3 C 1S 1.99653 6 2S 0.66696 7 2PX 0.69408 8 2PY 0.72312 9 2PZ 0.61737 10 3S 0.49775 11 3PX 0.34611 12 3PY 0.20059 13 3PZ 0.41735 14 4XX 0.02156 15 4YY 0.01702 16 4ZZ -0.00680 17 4XY 0.01185 18 4XZ 0.00775 19 4YZ 0.00796 20 4 C 1S 1.99654 21 2S 0.66955 22 2PX 0.68955 23 2PY 0.71544 24 2PZ 0.59330 25 3S 0.49080 26 3PX 0.28953 27 3PY 0.29130 28 3PZ 0.33803 29 4XX 0.01328 30 4YY 0.02256 31 4ZZ -0.00437 32 4XY 0.01488 33 4XZ 0.00655 34 4YZ 0.00713 35 5 C 1S 1.99653 36 2S 0.66807 37 2PX 0.69260 38 2PY 0.71191 39 2PZ 0.59409 40 3S 0.49900 41 3PX 0.25219 42 3PY 0.32669 43 3PZ 0.34507 44 4XX 0.01254 45 4YY 0.02570 46 4ZZ -0.00400 47 4XY 0.01074 48 4XZ 0.00787 49 4YZ 0.00827 50 6 C 1S 1.99669 51 2S 0.65981 52 2PX 0.65000 53 2PY 0.63822 54 2PZ 0.57995 55 3S 0.62389 56 3PX 0.26818 57 3PY 0.36953 58 3PZ 0.36747 59 4XX 0.01325 60 4YY 0.02069 61 4ZZ -0.00192 62 4XY 0.00659 63 4XZ 0.00985 64 4YZ 0.00661 65 7 H 1S 0.52861 66 2S 0.27726 67 8 C 1S 1.99663 68 2S 0.67154 69 2PX 0.67787 70 2PY 0.72235 71 2PZ 0.62268 72 3S 0.51010 73 3PX 0.30929 74 3PY 0.26229 75 3PZ 0.37389 76 4XX 0.00772 77 4YY 0.02215 78 4ZZ -0.00025 79 4XY 0.01197 80 4XZ 0.00804 81 4YZ 0.01019 82 9 H 1S 0.52812 83 2S 0.27610 84 10 C 1S 1.99720 85 2S 0.65037 86 2PX 0.57211 87 2PY 0.66535 88 2PZ 0.55105 89 3S 0.75852 90 3PX 0.31621 91 3PY 0.22241 92 3PZ 0.39137 93 4XX 0.00168 94 4YY 0.01232 95 4ZZ 0.00919 96 4XY 0.01385 97 4XZ 0.00816 98 4YZ 0.00458 99 11 H 1S 0.52595 100 2S 0.28336 101 12 H 1S 0.52714 102 2S 0.27427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.637981 0.000002 -0.000875 0.005924 0.008154 -0.062230 2 H 0.000002 0.476039 0.389782 -0.034026 -0.032353 0.002968 3 C -0.000875 0.389782 5.040690 0.516182 0.455827 -0.056734 4 C 0.005924 -0.034026 0.516182 5.042795 -0.046118 0.376839 5 C 0.008154 -0.032353 0.455827 -0.046118 5.060115 -0.026048 6 C -0.062230 0.002968 -0.056734 0.376839 -0.026048 5.290255 7 H -0.000077 -0.001903 -0.034158 0.388861 0.003097 -0.036161 8 C -0.067510 0.003335 -0.059965 -0.025404 0.436646 -0.031897 9 H -0.000122 -0.001615 -0.033051 0.002722 0.389180 0.000194 10 C 0.378840 0.000024 -0.005124 -0.051865 -0.058825 0.359997 11 H -0.003403 -0.000092 0.003458 -0.041748 -0.000150 0.385931 12 H -0.009703 -0.000112 0.003149 -0.000081 -0.042271 0.005697 7 8 9 10 11 12 1 H -0.000077 -0.067510 -0.000122 0.378840 -0.003403 -0.009703 2 H -0.001903 0.003335 -0.001615 0.000024 -0.000092 -0.000112 3 C -0.034158 -0.059965 -0.033051 -0.005124 0.003458 0.003149 4 C 0.388861 -0.025404 0.002722 -0.051865 -0.041748 -0.000081 5 C 0.003097 0.436646 0.389180 -0.058825 -0.000150 -0.042271 6 C -0.036161 -0.031897 0.000194 0.359997 0.385931 0.005697 7 H 0.486546 -0.000229 -0.000093 0.002531 -0.002558 0.000015 8 C -0.000229 5.276630 -0.035967 0.312079 0.004001 0.394746 9 H -0.000093 -0.035967 0.481896 0.002864 0.000005 -0.001794 10 C 0.002531 0.312079 0.002864 5.292002 -0.021314 -0.036846 11 H -0.002558 0.004001 0.000005 -0.021314 0.485289 -0.000105 12 H 0.000015 0.394746 -0.001794 -0.036846 -0.000105 0.488717 Mulliken atomic charges: 1 1 H 0.113020 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 0.197953 29 H 0.000000 30 H 0.000000 31 C -0.219181 32 C -0.134079 33 C -0.147255 34 C -0.208810 35 H 0.194129 36 C -0.206467 37 H 0.195780 38 C -0.174364 39 H 0.190687 40 H 0.198588 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 -0.021229 32 C 0.060050 33 C 0.048525 34 C -0.018124 35 H 0.000000 36 C -0.007879 37 H 0.000000 38 C -0.061344 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3424.2823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1977 Y= 0.0073 Z= -0.2833 Tot= 1.2307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3514 YY= -32.4133 ZZ= -38.5370 XY= 0.7412 XZ= 5.9712 YZ= 0.9199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4158 YY= 2.3539 ZZ= -3.7698 XY= 0.7412 XZ= 5.9712 YZ= 0.9199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -177.2987 YYY= -182.9749 ZZZ= -407.3737 XYY= -55.8083 XXY= -66.8610 XXZ= -111.7485 XZZ= -36.8219 YZZ= -60.6748 YYZ= -114.3698 XYZ= 9.6878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.9144 YYYY= -939.5262 ZZZZ= -3038.2102 XXXY= -330.3585 XXXZ= -651.4397 YYYX= -303.1496 YYYZ= -677.8238 ZZZX= -622.5681 ZZZY= -722.3839 XXYY= -313.9621 XXZZ= -547.1520 YYZZ= -586.8814 XXYZ= -226.2297 YYXZ= -194.7299 ZZXY= -51.2822 N-N= 1.992816282537D+02 E-N=-9.352998080244D+02 KE= 2.304019999685D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.010185 2 O 0.000000 15.998671 3 O 0.000000 16.000381 4 O 0.000000 16.010131 5 O 0.000000 16.019260 6 O 0.000000 15.996240 7 O 0.000000 1.432489 8 O 0.000000 1.480311 9 O 0.000000 1.563117 10 O 0.000000 1.434370 11 O 0.000000 1.340609 12 O 0.000000 0.951357 13 O 0.000000 1.245195 14 O 0.000000 1.300290 15 O 0.000000 1.226193 16 O 0.000000 1.220824 17 O 0.000000 1.204317 18 O 0.000000 1.319739 19 O 0.000000 0.932204 20 O 0.000000 1.155993 21 O 0.000000 1.123073 22 V 0.000000 1.411071 23 V 0.000000 1.538708 24 V 0.000000 1.884808 25 V 0.000000 0.846391 26 V 0.000000 0.835041 27 V 0.000000 1.005268 28 V 0.000000 1.168962 29 V 0.000000 1.024128 30 V 0.000000 0.840243 31 V 0.000000 1.256197 32 V 0.000000 1.285844 33 V 0.000000 1.216259 34 V 0.000000 1.334020 35 V 0.000000 1.287558 36 V 0.000000 1.505640 37 V 0.000000 1.778568 38 V 0.000000 1.918950 39 V 0.000000 2.245525 40 V 0.000000 2.263448 41 V 0.000000 2.282061 42 V 0.000000 2.195825 43 V 0.000000 1.584045 44 V 0.000000 1.969571 45 V 0.000000 2.026595 46 V 0.000000 2.204980 47 V 0.000000 2.186174 48 V 0.000000 1.835232 49 V 0.000000 2.142250 50 V 0.000000 2.806217 51 V 0.000000 2.842481 52 V 0.000000 2.750846 53 V 0.000000 2.439472 54 V 0.000000 2.461263 55 V 0.000000 2.846393 56 V 0.000000 2.463575 57 V 0.000000 2.425169 58 V 0.000000 2.809635 59 V 0.000000 2.403107 60 V 0.000000 2.230368 61 V 0.000000 2.367922 62 V 0.000000 2.727038 63 V 0.000000 2.190929 64 V 0.000000 2.425212 65 V 0.000000 2.522571 66 V 0.000000 3.313538 67 V 0.000000 2.390038 68 V 0.000000 2.868643 69 V 0.000000 10.102833 70 V 0.000000 3.888186 71 V 0.000000 4.008617 72 V 0.000000 3.400056 73 V 0.000000 4.900382 74 V 0.000000 3.197441 75 V 0.000000 4.847688 76 V 0.000000 2.807593 77 V 0.000000 10.268325 78 V 0.000000 3.493068 79 V 0.000000 3.943070 80 V 0.000000 3.026256 81 V 0.000000 10.162820 82 V 0.000000 2.876608 83 V 0.000000 4.508309 84 V 0.000000 3.727791 85 V 0.000000 4.198741 86 V 0.000000 2.690784 87 V 0.000000 3.519411 88 V 0.000000 3.459303 89 V 0.000000 10.090484 90 V 0.000000 3.629205 91 V 0.000000 10.188736 92 V 0.000000 3.386313 93 V 0.000000 4.591403 94 V 0.000000 3.124455 95 V 0.000000 3.470731 96 V 0.000000 10.268379 97 V 0.000000 3.520527 98 V 0.000000 3.137154 99 V 0.000000 4.380415 100 V 0.000000 2.575639 101 V 0.000000 3.796198 102 V 0.000000 2.692543 Total kinetic energy from orbitals= 2.299298965145D+02 Leave Link 601 at Tue Nov 17 18:33:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.158573441 RMS 0.024128730 Leave Link 716 at Tue Nov 17 18:33:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 18:33:21 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= 84.924877349 ECS= 2.120367814 EG= 0.209700014 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.254945178 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 118.5393670124 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:33:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 18:33:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:33:21 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/lmt09/bchdt/oniom_nroot2_cas 631gd_am1_con_alt3.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:33:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.507293351542643 DIIS: error= 4.86D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.507293351542643 IErMin= 1 ErrMin= 4.86D-02 ErrMax= 4.86D-02 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 4.88D-02 IDIUse=3 WtCom= 5.14D-01 WtEn= 4.86D-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=1.72D-02 MaxDP=1.15D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.280450599628423 Delta-E= -0.226842751914 Rises=F Damp=F DIIS: error= 2.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.280450599628423 IErMin= 2 ErrMin= 2.14D-02 ErrMax= 2.14D-02 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 4.88D-02 IDIUse=3 WtCom= 7.86D-01 WtEn= 2.14D-01 Coeff-Com: -0.584D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.459D+00 0.146D+01 RMSDP=1.20D-02 MaxDP=9.21D-02 DE=-2.27D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.214514175349592 Delta-E= -0.065936424279 Rises=F Damp=F DIIS: error= 6.19D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.214514175349592 IErMin= 3 ErrMin= 6.19D-03 ErrMax= 6.19D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.01D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-02 Coeff-Com: 0.304D+00-0.111D+01 0.180D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D+00-0.104D+01 0.175D+01 RMSDP=6.04D-03 MaxDP=4.12D-02 DE=-6.59D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.204882598025336 Delta-E= -0.009631577324 Rises=F Damp=F DIIS: error= 8.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.204882598025336 IErMin= 4 ErrMin= 8.38D-04 ErrMax= 8.38D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.38D-03 Coeff-Com: -0.978D-01 0.367D+00-0.750D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.970D-01 0.364D+00-0.744D+00 0.148D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=6.44D-03 DE=-9.63D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.204341338578047 Delta-E= -0.000541259447 Rises=F Damp=F DIIS: error= 2.82D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.204341338578047 IErMin= 5 ErrMin= 2.82D-04 ErrMax= 2.82D-04 EMaxC= 1.00D-01 BMatC= 8.21D-06 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 Coeff-Com: 0.108D-01-0.410D-01 0.151D+00-0.786D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D-01-0.409D-01 0.151D+00-0.783D+00 0.166D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=7.31D-04 MaxDP=3.51D-03 DE=-5.41D-04 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.204226348632133 Delta-E= -0.000114989946 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.204226348632133 IErMin= 6 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 8.21D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.374D-02-0.154D-01-0.425D-02 0.279D+00-0.100D+01 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.373D-02-0.154D-01-0.424D-02 0.279D+00-0.100D+01 0.174D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=1.93D-03 DE=-1.15D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.204204061009648 Delta-E= -0.000022287622 Rises=F Damp=F DIIS: error= 5.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.204204061009648 IErMin= 7 ErrMin= 5.12D-05 ErrMax= 5.12D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-02 0.124D-01-0.176D-01-0.333D-01 0.302D+00-0.101D+01 Coeff-Com: 0.175D+01 Coeff: -0.297D-02 0.124D-01-0.176D-01-0.333D-01 0.302D+00-0.101D+01 Coeff: 0.175D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=8.82D-04 DE=-2.23D-05 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.204200232619741 Delta-E= -0.000003828390 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.204200232619741 IErMin= 8 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-03-0.266D-02 0.120D-02 0.394D-01-0.201D+00 0.616D+00 Coeff-Com: -0.131D+01 0.186D+01 Coeff: 0.457D-03-0.266D-02 0.120D-02 0.394D-01-0.201D+00 0.616D+00 Coeff: -0.131D+01 0.186D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=6.12D-05 MaxDP=3.35D-04 DE=-3.83D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.204199697876064 Delta-E= -0.000000534744 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.204199697876064 IErMin= 9 ErrMin= 6.83D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 3.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.999D-03-0.959D-03-0.112D-01 0.681D-01-0.233D+00 Coeff-Com: 0.575D+00-0.115D+01 0.175D+01 Coeff: -0.161D-03 0.999D-03-0.959D-03-0.112D-01 0.681D-01-0.233D+00 Coeff: 0.575D+00-0.115D+01 0.175D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.10D-04 DE=-5.35D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.204199637016572 Delta-E= -0.000000060859 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.204199637016572 IErMin=10 ErrMin= 2.41D-06 ErrMax= 2.41D-06 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 4.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-04-0.361D-03 0.173D-03 0.619D-02-0.309D-01 0.953D-01 Coeff-Com: -0.226D+00 0.462D+00-0.954D+00 0.165D+01 Coeff: 0.517D-04-0.361D-03 0.173D-03 0.619D-02-0.309D-01 0.953D-01 Coeff: -0.226D+00 0.462D+00-0.954D+00 0.165D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=3.33D-05 DE=-6.09D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.204199632199916 Delta-E= -0.000000004817 Rises=F Damp=F DIIS: error= 4.66D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.204199632199916 IErMin=11 ErrMin= 4.66D-07 ErrMax= 4.66D-07 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.975D-05 0.766D-04-0.238D-04-0.157D-02 0.702D-02-0.202D-01 Coeff-Com: 0.452D-01-0.879D-01 0.207D+00-0.530D+00 0.138D+01 Coeff: -0.975D-05 0.766D-04-0.238D-04-0.157D-02 0.702D-02-0.202D-01 Coeff: 0.452D-01-0.879D-01 0.207D+00-0.530D+00 0.138D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=8.71D-07 MaxDP=6.33D-06 DE=-4.82D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.204199632016724 Delta-E= -0.000000000183 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.204199632016724 IErMin=12 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 2.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-06-0.799D-05-0.183D-05 0.251D-03-0.753D-03 0.136D-02 Coeff-Com: -0.154D-02 0.471D-03-0.728D-02 0.505D-01-0.402D+00 0.136D+01 Coeff: 0.392D-06-0.799D-05-0.183D-05 0.251D-03-0.753D-03 0.136D-02 Coeff: -0.154D-02 0.471D-03-0.728D-02 0.505D-01-0.402D+00 0.136D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=1.55D-06 DE=-1.83D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.204199631999174 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.204199631999174 IErMin=13 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-06-0.354D-05-0.169D-05 0.912D-04-0.545D-03 0.190D-02 Coeff-Com: -0.499D-02 0.111D-01-0.219D-01 0.387D-01 0.558D-02-0.494D+00 Coeff-Com: 0.146D+01 Coeff: 0.454D-06-0.354D-05-0.169D-05 0.912D-04-0.545D-03 0.190D-02 Coeff: -0.499D-02 0.111D-01-0.219D-01 0.387D-01 0.558D-02-0.494D+00 Coeff: 0.146D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=9.23D-08 MaxDP=5.47D-07 DE=-1.76D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.204199631997142 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.204199631997142 IErMin=14 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 2.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-06 0.225D-05-0.273D-06-0.471D-04 0.297D-03-0.106D-02 Coeff-Com: 0.284D-02-0.645D-02 0.132D-01-0.249D-01 0.121D-01 0.252D+00 Coeff-Com: -0.101D+01 0.176D+01 Coeff: -0.300D-06 0.225D-05-0.273D-06-0.471D-04 0.297D-03-0.106D-02 Coeff: 0.284D-02-0.645D-02 0.132D-01-0.249D-01 0.121D-01 0.252D+00 Coeff: -0.101D+01 0.176D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=3.53D-08 MaxDP=2.01D-07 DE=-2.03D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.204199631996758 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.54D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.204199631996758 IErMin=15 ErrMin= 4.54D-09 ErrMax= 4.54D-09 EMaxC= 1.00D-01 BMatC= 1.46D-15 BMatP= 2.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-07-0.554D-06-0.309D-06 0.158D-04-0.961D-04 0.340D-03 Coeff-Com: -0.923D-03 0.216D-02-0.448D-02 0.847D-02-0.315D-02-0.933D-01 Coeff-Com: 0.396D+00-0.897D+00 0.159D+01 Coeff: 0.697D-07-0.554D-06-0.309D-06 0.158D-04-0.961D-04 0.340D-03 Coeff: -0.923D-03 0.216D-02-0.448D-02 0.847D-02-0.315D-02-0.933D-01 Coeff: 0.396D+00-0.897D+00 0.159D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=8.83D-09 MaxDP=5.78D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=8.83D-09 MaxDP=5.78D-08 DE=-3.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.204199631997 A.U. after 16 cycles Convg = 0.8827D-08 -V/T = 1.0041 KE=-4.929276418370D+01 PE=-1.670135422245D+02 EE= 9.797113902782D+01 Leave Link 502 at Tue Nov 17 18:33:21 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 -- -1.41131 -1.16462 -1.10530 -0.85538 -0.80674 Alpha occ. eigenvalues -- -0.64956 -0.60916 -0.54235 -0.53318 -0.50351 Alpha occ. eigenvalues -- -0.46863 -0.44069 -0.40975 -0.34769 -0.33413 Alpha virt. eigenvalues -- -0.02211 0.00629 0.08104 0.11834 0.14294 Alpha virt. eigenvalues -- 0.14976 0.15210 0.15398 0.16822 0.17539 Alpha virt. eigenvalues -- 0.18771 0.18964 0.19932 0.20122 0.21418 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.41131 -1.16462 -1.10530 -0.85538 -0.80674 1 1 H 1S 0.07715 0.08550 0.14980 -0.15474 -0.15068 2 2 H 1S 0.11938 -0.09978 -0.16919 -0.19630 -0.10987 3 3 C 1S 0.42776 -0.26219 -0.40828 -0.32347 -0.17264 4 1PX -0.10316 -0.04082 0.02819 -0.13904 0.03725 5 1PY -0.00970 0.16601 -0.13439 0.16546 -0.28593 6 1PZ -0.06296 0.03956 -0.02697 -0.02533 -0.09128 7 4 C 1S 0.38875 -0.50146 0.13175 -0.02409 0.36721 8 1PX -0.06014 0.01051 -0.13643 -0.19231 0.14224 9 1PY 0.09744 -0.02079 -0.13406 -0.18913 -0.06924 10 1PZ -0.00230 0.00948 -0.12650 -0.19622 0.04240 11 5 C 1S 0.43237 0.23971 -0.40401 0.36054 -0.11579 12 1PX -0.01567 -0.16168 -0.12659 -0.09546 -0.26879 13 1PY -0.10954 0.05480 0.03710 0.15048 0.08314 14 1PZ -0.05076 -0.07470 -0.04750 -0.02608 -0.15366 15 6 C 1S 0.30585 -0.25165 0.46208 0.34835 -0.28155 16 1PX 0.04471 -0.15850 -0.01885 0.11558 0.23245 17 1PY 0.06928 0.04790 0.00866 -0.14073 -0.00113 18 1PZ 0.07239 -0.06888 0.02946 -0.00976 0.08212 19 7 H 1S 0.10641 -0.18785 0.05080 -0.01485 0.24380 20 8 C 1S 0.39877 0.50441 0.11814 -0.02984 0.34595 21 1PX 0.07343 -0.00563 -0.14909 0.24264 0.00596 22 1PY -0.07203 -0.01996 -0.13853 0.20491 0.19333 23 1PZ 0.04735 0.02572 -0.08857 0.12411 -0.00608 24 9 H 1S 0.11922 0.09048 -0.16419 0.21160 -0.07036 25 10 C 1S 0.28118 0.27286 0.39803 -0.35980 -0.28080 26 1PX 0.10596 0.02640 0.07418 0.04318 -0.02511 27 1PY 0.06047 0.15851 0.00124 -0.12805 0.18783 28 1PZ -0.00366 -0.00813 -0.06011 0.04944 0.07867 29 11 H 1S 0.08099 -0.09449 0.18048 0.21020 -0.17075 30 12 H 1S 0.11236 0.18753 0.04636 -0.01315 0.23331 6 7 8 9 10 O O O O O Eigenvalues -- -0.64956 -0.60916 -0.54235 -0.53318 -0.50351 1 1 H 1S 0.10207 0.17334 0.03010 0.27338 -0.21214 2 2 H 1S 0.33313 -0.10649 -0.09581 -0.17431 0.30335 3 3 C 1S 0.10242 -0.20243 -0.01160 -0.02358 0.00277 4 1PX 0.36674 -0.03205 -0.15989 -0.05125 0.32287 5 1PY 0.08813 0.00923 0.28448 -0.26985 -0.16333 6 1PZ 0.19276 0.05756 -0.04867 -0.23512 0.22478 7 4 C 1S -0.05045 0.20899 0.06513 0.05467 -0.02198 8 1PX 0.19162 0.17301 -0.27442 0.00196 -0.30017 9 1PY -0.20610 -0.28530 -0.05413 0.35304 0.13087 10 1PZ 0.00498 0.05880 -0.25891 0.07239 -0.02923 11 5 C 1S -0.04292 0.21672 -0.01837 0.03817 -0.07775 12 1PX 0.09323 0.02574 0.39590 0.02116 -0.19311 13 1PY 0.27474 0.26839 -0.00841 0.28098 0.33381 14 1PZ 0.08914 0.22278 0.15571 -0.08581 0.15694 15 6 C 1S 0.10441 -0.20359 -0.04541 0.01939 0.10192 16 1PX -0.05423 0.00148 0.35324 -0.15164 0.06780 17 1PY -0.26003 0.04640 0.13653 0.20707 0.22671 18 1PZ -0.18532 0.11029 0.17237 -0.00922 0.25263 19 7 H 1S 0.15948 0.33995 -0.09432 -0.16418 -0.25983 20 8 C 1S 0.10096 -0.20529 -0.00405 -0.11692 0.01933 21 1PX -0.18500 -0.05742 -0.31604 0.11020 -0.06978 22 1PY 0.26466 -0.15895 0.04190 0.32944 -0.01527 23 1PZ -0.18772 0.15664 -0.31294 -0.19438 0.14958 24 9 H 1S 0.17427 0.34735 0.08402 0.19233 0.22478 25 10 C 1S -0.03789 0.30905 -0.04111 0.05039 0.01600 26 1PX -0.13670 -0.12972 -0.08266 -0.11657 0.17322 27 1PY 0.01068 -0.01987 0.18961 -0.32776 -0.01445 28 1PZ -0.11562 -0.00401 -0.06582 -0.26984 0.20653 29 11 H 1S 0.26544 -0.17253 -0.22796 -0.10256 -0.20575 30 12 H 1S 0.29596 -0.23601 0.24188 0.18226 -0.04485 11 12 13 14 15 O O O O O Eigenvalues -- -0.46863 -0.44069 -0.40975 -0.34769 -0.33413 1 1 H 1S -0.08826 0.09543 -0.38491 -0.20398 0.01672 2 2 H 1S -0.23094 0.08370 -0.12382 -0.04034 -0.01211 3 3 C 1S 0.05202 0.01602 -0.03989 0.02729 -0.00202 4 1PX -0.36261 -0.13683 -0.08101 0.10145 -0.12851 5 1PY -0.27093 0.10728 0.02467 0.17469 0.00193 6 1PZ 0.12590 0.35712 -0.04306 -0.34524 0.21333 7 4 C 1S 0.01092 0.00476 -0.01277 -0.01034 -0.02280 8 1PX -0.11857 -0.23252 0.17613 0.16123 0.27160 9 1PY 0.16375 -0.32370 -0.07562 0.05877 0.07489 10 1PZ 0.33137 0.25939 0.20236 -0.21185 -0.30399 11 5 C 1S -0.00466 -0.01179 -0.02427 -0.01897 -0.00072 12 1PX -0.04385 -0.09583 0.26696 0.10076 -0.24195 13 1PY -0.01849 -0.24825 0.08738 -0.02821 -0.20477 14 1PZ 0.39009 0.02916 0.03408 -0.09490 0.43946 15 6 C 1S -0.00915 -0.01628 0.08243 0.00915 0.12609 16 1PX -0.08402 -0.16901 -0.38395 -0.09610 0.03676 17 1PY -0.30700 0.03947 0.17982 -0.00341 0.41235 18 1PZ -0.00295 0.36767 0.02192 0.07464 -0.38518 19 7 H 1S -0.13844 0.11241 0.19484 0.04360 0.10822 20 8 C 1S 0.00310 -0.00539 0.03361 -0.04763 -0.00653 21 1PX -0.35519 0.10567 -0.04073 -0.23076 -0.12554 22 1PY 0.07198 0.30188 -0.11082 0.27961 0.14283 23 1PZ 0.11121 -0.00973 -0.30787 0.28827 0.15534 24 9 H 1S 0.12038 -0.22382 0.12359 -0.08194 -0.05724 25 10 C 1S -0.00231 0.04915 -0.08308 0.26286 -0.08152 26 1PX -0.11899 -0.05512 0.52591 -0.17481 0.10140 27 1PY 0.11838 -0.35090 -0.07353 -0.26245 -0.09260 28 1PZ 0.17486 -0.02239 0.10399 0.52082 -0.10623 29 11 H 1S 0.24501 -0.17786 -0.03815 -0.01588 -0.11931 30 12 H 1S 0.11239 0.19097 0.12690 0.14460 0.09821 16 17 18 19 20 V V V V V Eigenvalues -- -0.02211 0.00629 0.08104 0.11834 0.14294 1 1 H 1S -0.18961 0.04648 0.09512 0.35947 0.52262 2 2 H 1S 0.00548 -0.01092 -0.05435 -0.07224 -0.16397 3 3 C 1S -0.01655 0.01295 0.04952 0.02317 0.08559 4 1PX -0.20012 -0.04058 -0.24004 0.04800 0.07872 5 1PY -0.17411 0.04656 -0.12349 -0.00815 0.01270 6 1PZ 0.43571 0.03525 0.44669 0.00714 0.03424 7 4 C 1S -0.00492 -0.01293 -0.00445 0.06185 -0.18262 8 1PX 0.02449 -0.21017 0.24401 -0.01115 0.05280 9 1PY 0.01627 -0.12847 0.14978 -0.10546 0.10173 10 1PZ -0.02776 0.39647 -0.40139 0.08585 0.02890 11 5 C 1S 0.00230 -0.00241 -0.02054 -0.08479 -0.17245 12 1PX 0.12795 0.21326 0.21940 0.15991 0.08444 13 1PY 0.07271 0.14257 0.16538 0.01895 -0.04031 14 1PZ -0.21465 -0.36535 -0.34066 0.01896 0.09207 15 6 C 1S -0.01938 0.16861 -0.01373 -0.24434 0.23881 16 1PX 0.25313 0.01251 -0.14491 0.37013 -0.10041 17 1PY 0.10273 0.33794 -0.14255 -0.12136 0.09314 18 1PZ -0.32655 -0.35416 0.29475 -0.16154 0.12895 19 7 H 1S -0.01243 0.07462 -0.01069 -0.16268 0.20264 20 8 C 1S -0.04284 -0.00456 0.04607 -0.01809 0.12072 21 1PX 0.27508 -0.27430 -0.17435 0.06107 0.20294 22 1PY -0.04831 0.15353 0.10360 -0.03998 -0.06080 23 1PZ -0.30788 0.36684 0.21135 0.23168 -0.02964 24 9 H 1S 0.03295 -0.06224 -0.04470 0.02363 0.14033 25 10 C 1S 0.24775 -0.09163 -0.06163 0.03737 -0.29848 26 1PX -0.24535 -0.04971 0.16618 0.55982 -0.10493 27 1PY -0.10622 0.18628 0.05275 -0.28877 0.18129 28 1PZ 0.37614 -0.05228 -0.11436 0.15148 0.48343 29 11 H 1S 0.02493 -0.08638 0.00415 0.11838 -0.10286 30 12 H 1S 0.04086 -0.09134 -0.11120 0.21834 -0.00856 21 22 23 24 25 V V V V V Eigenvalues -- 0.14976 0.15210 0.15398 0.16822 0.17539 1 1 H 1S -0.17054 0.06143 0.00134 -0.08944 -0.18419 2 2 H 1S -0.41445 0.34687 -0.16400 -0.22552 -0.22717 3 3 C 1S 0.41674 -0.06811 -0.14863 0.25432 -0.02057 4 1PX 0.11040 -0.20448 0.32637 0.05347 0.22996 5 1PY -0.11165 -0.33256 -0.18477 -0.04579 0.07364 6 1PZ -0.01715 -0.16042 0.11806 0.00664 0.16924 7 4 C 1S -0.19893 -0.16856 0.09211 -0.35928 0.08680 8 1PX 0.06185 -0.05482 0.30206 -0.10676 0.01163 9 1PY -0.28987 -0.16644 -0.09792 0.09839 0.04933 10 1PZ -0.02177 -0.13049 0.11963 -0.01799 0.00763 11 5 C 1S -0.18686 0.01786 0.37164 0.07614 -0.21591 12 1PX -0.03925 -0.09724 0.17442 -0.20209 0.15229 13 1PY -0.01410 -0.29033 -0.08445 0.18712 -0.29302 14 1PZ -0.00743 -0.26382 0.04950 -0.05655 -0.08182 15 6 C 1S 0.18725 0.08733 0.24805 0.01131 -0.10940 16 1PX 0.15212 -0.06178 -0.00596 0.19972 -0.04023 17 1PY -0.23664 -0.13560 -0.06318 0.05150 0.24916 18 1PZ -0.07822 -0.06731 0.05868 0.15440 0.13387 19 7 H 1S -0.07669 0.07145 -0.35240 0.40370 -0.03984 20 8 C 1S 0.19220 -0.21018 -0.19305 -0.37317 0.05676 21 1PX -0.01491 -0.16622 0.02346 0.08799 0.13418 22 1PY 0.05547 -0.23528 -0.12883 -0.01311 -0.20298 23 1PZ 0.00265 0.05371 0.05534 0.06411 0.28576 24 9 H 1S 0.18408 0.36067 -0.28518 -0.15199 0.38718 25 10 C 1S 0.06620 -0.08689 -0.01750 0.17017 -0.04401 26 1PX -0.02664 -0.00224 -0.07215 0.11568 -0.23508 27 1PY -0.17562 -0.03812 0.16340 0.23102 -0.06721 28 1PZ -0.15459 0.01750 0.00963 -0.09379 -0.21226 29 11 H 1S -0.36999 -0.22883 -0.23393 0.12295 0.31012 30 12 H 1S -0.19713 0.30338 0.27505 0.33561 0.24992 26 27 28 29 30 V V V V V Eigenvalues -- 0.18771 0.18964 0.19932 0.20122 0.21418 1 1 H 1S 0.06966 0.06758 -0.12145 -0.02765 -0.01925 2 2 H 1S -0.01842 -0.06988 0.24888 0.09835 0.17812 3 3 C 1S -0.04659 0.22106 -0.17689 -0.08980 0.15175 4 1PX 0.13094 -0.09243 -0.09169 -0.19018 -0.34685 5 1PY -0.21709 0.02555 -0.24073 0.46766 -0.06094 6 1PZ -0.02353 -0.05216 -0.14502 0.05654 -0.19541 7 4 C 1S -0.22004 0.18452 -0.17288 0.05983 -0.15283 8 1PX 0.20595 0.03827 0.07471 0.39078 0.26548 9 1PY -0.10450 -0.40730 0.00714 0.24146 -0.29551 10 1PZ 0.12081 -0.14972 0.04943 0.33209 0.04950 11 5 C 1S 0.21022 -0.12935 -0.13447 -0.19528 -0.10462 12 1PX -0.07119 -0.20074 0.39969 -0.25955 0.02675 13 1PY -0.28235 -0.01006 -0.14887 -0.01389 0.36625 14 1PZ -0.12677 -0.06529 0.22805 -0.15371 0.11296 15 6 C 1S 0.00705 -0.10961 0.08728 0.23078 0.07553 16 1PX 0.30445 -0.25419 0.13866 0.25291 0.12202 17 1PY 0.28500 0.16200 -0.04475 -0.11512 0.24051 18 1PZ 0.26459 -0.03286 0.08551 0.11692 0.20734 19 7 H 1S -0.03131 -0.36818 0.07485 -0.12373 -0.18128 20 8 C 1S -0.00474 -0.24230 0.07103 -0.13492 0.14290 21 1PX -0.31646 0.15033 0.37898 0.00746 0.06500 22 1PY 0.19023 0.26220 0.37213 0.04695 -0.28088 23 1PZ -0.25530 -0.06237 0.19299 -0.01241 0.12121 24 9 H 1S 0.10575 0.14468 0.06507 0.21385 -0.19462 25 10 C 1S -0.01370 0.10844 0.22013 0.08119 -0.13806 26 1PX 0.07386 0.10415 0.07840 0.05972 -0.21034 27 1PY -0.06544 0.41607 0.25974 0.08159 -0.14838 28 1PZ 0.06499 0.12367 -0.12372 -0.03638 -0.04269 29 11 H 1S 0.32536 0.13676 -0.03750 -0.14919 0.17250 30 12 H 1S -0.29787 0.02106 -0.07406 0.05507 0.11491 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.90080 2 2 H 1S 0.01395 0.86956 3 3 C 1S 0.00032 0.56740 1.22065 4 1PX -0.03895 0.67550 0.05364 0.97071 5 1PY -0.04024 0.12797 0.00842 0.00690 0.91832 6 1PZ 0.08383 0.39502 0.03323 0.02406 0.01273 7 4 C 1S 0.02806 -0.04562 0.27943 -0.09220 -0.42694 8 1PX -0.03644 -0.01280 0.07742 0.17511 -0.04540 9 1PY -0.00996 -0.06527 0.42422 -0.07102 -0.44252 10 1PZ -0.01940 -0.02976 0.20461 -0.20226 -0.41595 11 5 C 1S 0.05408 -0.04796 0.28254 -0.32718 0.34826 12 1PX -0.07741 -0.04003 0.30428 -0.07352 0.44722 13 1PY -0.01414 0.05766 -0.35996 0.47242 -0.24907 14 1PZ -0.02528 -0.01662 0.06567 -0.30746 -0.06323 15 6 C 1S -0.02946 0.04600 -0.01538 0.00082 0.01686 16 1PX 0.08595 0.05455 -0.01957 0.03476 0.06492 17 1PY -0.00791 0.00978 -0.01208 -0.01482 -0.00270 18 1PZ -0.10446 0.04413 -0.01747 -0.02075 0.01367 19 7 H 1S -0.02243 -0.02213 -0.04738 0.01204 0.05618 20 8 C 1S -0.04301 0.04786 -0.01554 0.01604 -0.02909 21 1PX 0.10614 0.05480 -0.02683 0.04329 -0.00449 22 1PY 0.03128 0.00749 0.00530 0.01655 0.00256 23 1PZ -0.12089 0.04503 -0.01254 0.00749 -0.05245 24 9 H 1S -0.01636 -0.02196 -0.04743 0.05081 -0.04618 25 10 C 1S 0.48675 0.00056 -0.00939 0.06797 0.06210 26 1PX -0.49746 0.00875 -0.03619 -0.02079 -0.03386 27 1PY -0.07383 0.00010 -0.00021 -0.01037 -0.04277 28 1PZ -0.65430 -0.00951 0.02245 0.08311 0.09230 29 11 H 1S 0.00335 -0.02898 0.05010 -0.00907 -0.05661 30 12 H 1S -0.02789 -0.02745 0.04479 -0.05785 0.04882 6 7 8 9 10 6 1PZ 0.94763 7 4 C 1S -0.19421 1.22047 8 1PX -0.22236 0.02611 1.02105 9 1PY -0.39075 -0.05532 -0.00302 0.96681 10 1PZ 0.26462 0.01830 -0.05666 -0.02314 0.97667 11 5 C 1S -0.04824 -0.01217 -0.00137 -0.02767 -0.01245 12 1PX -0.32176 -0.01221 -0.01330 -0.03773 -0.00931 13 1PY -0.10847 0.02779 0.00374 0.02573 0.03075 14 1PZ 0.55732 -0.01068 0.02911 -0.00475 -0.00663 15 6 C 1S 0.03480 0.27607 -0.33865 -0.01315 -0.34789 16 1PX -0.04554 0.39312 -0.28509 -0.02742 -0.51367 17 1PY 0.01198 0.06049 0.09098 0.24212 -0.35704 18 1PZ 0.05582 0.28793 -0.61795 -0.23543 0.30770 19 7 H 1S 0.04016 0.55871 0.55235 -0.57289 0.05258 20 8 C 1S 0.02518 -0.01891 -0.00719 -0.02024 0.01680 21 1PX -0.05007 -0.01046 -0.05676 -0.05982 0.09469 22 1PY -0.00168 0.00361 0.02737 0.02449 -0.06403 23 1PZ 0.04525 -0.00978 0.08003 0.05602 -0.15737 24 9 H 1S 0.00470 0.04815 -0.00081 0.05614 0.05069 25 10 C 1S -0.13193 -0.00577 0.01629 -0.00612 0.01272 26 1PX 0.10959 -0.03419 0.02528 0.00097 0.07916 27 1PY 0.03530 0.02337 -0.02678 0.01084 -0.04428 28 1PZ -0.21856 0.00272 0.00123 0.00809 -0.02607 29 11 H 1S -0.04848 -0.05059 0.04111 -0.01569 0.08671 30 12 H 1S 0.00961 0.00193 0.00507 0.00346 -0.00087 11 12 13 14 15 11 5 C 1S 1.21757 12 1PX 0.01112 0.95733 13 1PY 0.05658 0.03350 0.99247 14 1PZ 0.02468 -0.04088 -0.00905 1.00967 15 6 C 1S -0.02711 -0.03710 -0.00381 0.08004 1.31862 16 1PX 0.00461 -0.05774 -0.01974 0.04074 -0.04549 17 1PY -0.01463 -0.09401 -0.04987 0.18325 0.03542 18 1PZ -0.01487 0.12282 0.08237 -0.20600 -0.09907 19 7 H 1S 0.04611 0.03332 -0.06151 0.03411 -0.03785 20 8 C 1S 0.28042 -0.38089 -0.06843 -0.27273 -0.00876 21 1PX 0.38845 -0.26495 -0.04758 -0.54500 0.03963 22 1PY 0.06421 -0.14119 0.08528 0.02011 0.00942 23 1PZ 0.27612 -0.53787 -0.13392 0.16136 -0.03557 24 9 H 1S 0.56161 0.15373 0.71889 0.30465 0.01282 25 10 C 1S -0.00895 0.03292 0.00736 -0.01368 0.15414 26 1PX -0.01263 0.02266 -0.00720 0.01229 0.33993 27 1PY -0.02699 0.02234 0.00481 0.05813 -0.29020 28 1PZ -0.00894 0.00200 -0.01797 -0.00124 -0.05103 29 11 H 1S 0.00953 0.01599 0.00458 -0.04093 0.57159 30 12 H 1S -0.04694 0.06370 0.01338 0.02908 0.05057 16 17 18 19 20 16 1PX 0.88763 17 1PY -0.01850 1.01570 18 1PZ 0.05909 -0.00854 0.89484 19 7 H 1S -0.05609 -0.00879 -0.04512 0.87318 20 8 C 1S 0.03306 0.00562 -0.02415 0.00413 1.23571 21 1PX -0.08306 0.06714 0.04881 0.01888 -0.01484 22 1PY -0.03149 -0.02818 0.02783 -0.00546 0.01319 23 1PZ 0.08129 -0.06702 -0.02786 -0.01768 -0.06668 24 9 H 1S -0.00993 0.01528 0.00244 -0.02499 -0.03810 25 10 C 1S -0.33615 0.14557 0.19723 0.03705 0.24527 26 1PX -0.31266 0.41581 -0.02666 0.07090 0.21953 27 1PY 0.44183 -0.24011 -0.15369 -0.06516 0.45668 28 1PZ -0.08120 -0.15563 0.28425 -0.00336 0.03616 29 11 H 1S -0.14502 -0.68203 -0.35823 -0.01736 0.02748 30 12 H 1S -0.07046 0.05460 0.01860 0.01922 0.55442 21 22 23 24 25 21 1PX 0.89795 22 1PY -0.04193 1.03430 23 1PZ 0.05076 0.04113 0.91707 24 9 H 1S -0.06986 -0.01442 -0.02831 0.86906 25 10 C 1S -0.32709 -0.33528 0.18214 0.01730 1.41349 26 1PX 0.16691 -0.38480 -0.24966 0.05193 -0.15384 27 1PY -0.25280 -0.53464 -0.12787 0.07229 -0.09971 28 1PZ -0.31217 0.06816 0.51380 -0.03321 0.12784 29 11 H 1S -0.04032 -0.02944 0.02760 0.00378 -0.04382 30 12 H 1S -0.33310 0.63399 -0.35772 -0.02510 -0.03322 26 27 28 29 30 26 1PX 0.88097 27 1PY 0.04933 0.88912 28 1PZ 0.03479 -0.05452 0.93988 29 11 H 1S -0.06928 0.08043 0.00806 0.86810 30 12 H 1S -0.03494 -0.06675 -0.00241 -0.02693 0.87467 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.90080 2 2 H 1S 0.00000 0.86956 3 3 C 1S 0.00000 0.00000 1.22065 4 1PX 0.00000 0.00000 0.00000 0.97071 5 1PY 0.00000 0.00000 0.00000 0.00000 0.91832 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 0.94763 7 4 C 1S 0.00000 1.22047 8 1PX 0.00000 0.00000 1.02105 9 1PY 0.00000 0.00000 0.00000 0.96681 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97667 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 1.21757 12 1PX 0.00000 0.95733 13 1PY 0.00000 0.00000 0.99247 14 1PZ 0.00000 0.00000 0.00000 1.00967 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.31862 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 0.88763 17 1PY 0.00000 1.01570 18 1PZ 0.00000 0.00000 0.89484 19 7 H 1S 0.00000 0.00000 0.00000 0.87318 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.23571 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 0.89795 22 1PY 0.00000 1.03430 23 1PZ 0.00000 0.00000 0.91707 24 9 H 1S 0.00000 0.00000 0.00000 0.86906 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.41349 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.88097 27 1PY 0.00000 0.88912 28 1PZ 0.00000 0.00000 0.93988 29 11 H 1S 0.00000 0.00000 0.00000 0.86810 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87467 Gross orbital populations: 1 1 1 H 1S 0.90080 2 2 H 1S 0.86956 3 3 C 1S 1.22065 4 1PX 0.97071 5 1PY 0.91832 6 1PZ 0.94763 7 4 C 1S 1.22047 8 1PX 1.02105 9 1PY 0.96681 10 1PZ 0.97667 11 5 C 1S 1.21757 12 1PX 0.95733 13 1PY 0.99247 14 1PZ 1.00967 15 6 C 1S 1.31862 16 1PX 0.88763 17 1PY 1.01570 18 1PZ 0.89484 19 7 H 1S 0.87318 20 8 C 1S 1.23571 21 1PX 0.89795 22 1PY 1.03430 23 1PZ 0.91707 24 9 H 1S 0.86906 25 10 C 1S 1.41349 26 1PX 0.88097 27 1PY 0.88912 28 1PZ 0.93988 29 11 H 1S 0.86810 30 12 H 1S 0.87467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.900800 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.057318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.185006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.177036 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116785 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 0.873176 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.085025 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869065 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.123456 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868097 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874673 Mulliken atomic charges: 1 1 H 0.099200 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 0.130437 29 H 0.000000 30 H 0.000000 31 C -0.057318 32 C -0.185006 33 C -0.177036 34 C -0.116785 35 H 0.126824 36 C -0.085025 37 H 0.130935 38 C -0.123456 39 H 0.131903 40 H 0.125327 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 0.073119 32 C -0.058182 33 C -0.046101 34 C 0.015118 35 H 0.000000 36 C 0.040302 37 H 0.000000 38 C -0.024256 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= 1.1709 Y= 0.4645 Z= -0.6697 Tot= 1.4266 N-N= 1.185393670124D+02 E-N=-1.670135421836D+02 KE=-4.929276418370D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.411314 -2.474494 2 O -1.164616 -2.190925 3 O -1.105300 -2.128365 4 O -0.855378 -1.832442 5 O -0.806741 -1.761976 6 O -0.649564 -1.411555 7 O -0.609160 -1.386690 8 O -0.542349 -1.506978 9 O -0.533184 -1.435862 10 O -0.503514 -1.315429 11 O -0.468633 -1.439370 12 O -0.440691 -1.441752 13 O -0.409754 -1.328211 14 O -0.347688 -1.491640 15 O -0.334128 -1.500693 16 V -0.022114 -1.443132 17 V 0.006291 -1.429422 18 V 0.081036 -1.384686 19 V 0.118340 -1.166084 20 V 0.142940 -1.017491 21 V 0.149755 -0.968380 22 V 0.152099 -0.939895 23 V 0.153982 -1.011901 24 V 0.168223 -1.007953 25 V 0.175390 -0.937893 26 V 0.187711 -1.121304 27 V 0.189639 -1.161233 28 V 0.199320 -1.235057 29 V 0.201218 -1.228557 30 V 0.214183 -1.180002 Total kinetic energy from orbitals=-4.929276418370D+01 Leave Link 601 at Tue Nov 17 18:33:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.60650413D-01 1.82756644D-01-2.63486382D-01 Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:33:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.204199631997 ONIOM: gridpoint 2 method: high system: model energy: -230.490191986296 ONIOM: gridpoint 3 method: low system: real energy: 0.159471504848 ONIOM: extrapolated energy = -230.534920113444 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=0.1798) and UGrDif(L=0.1767) is 35.33 degs Angle of Force (L=0.2463) and UGrDif(L=0.1767) is 66.69 degs Angle of Force (L=0.2463) and DerCp (L=0.1798) is 56.76 degs Conical Intersection: SCoef= 1.40687691 EDif= -0.12430849 (' Scaled Projected Gradient of iVec State. ') 0.0006467687 0.0006798194 -0.0531421773 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002858164 0.0014512655 -0.0062464474 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0616416766 0.0434081163 -0.0142869038 -0.0927726166 -0.0332619676 -0.0561445264 -0.0146267733 -0.0438362578 -0.0147662232 0.1395051154 -0.0390029471 0.0154031738 0.0062967935 0.0032669964 -0.0101174100 -0.0160483580 -0.1102809180 0.0256826270 -0.0000925546 0.0009459835 -0.0024219538 0.0502029980 0.1868936113 0.0822790076 0.0006202668 -0.0163486391 0.0235163443 -0.0118041469 0.0060849370 0.0102444892 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 18:33:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646769 -0.000679819 0.053142177 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 0.000285816 -0.001451266 0.006246447 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.061641677 -0.043408116 0.014286904 32 6 0.092772617 0.033261968 0.056144526 33 6 0.014626773 0.043836258 0.014766223 34 6 -0.139505115 0.039002947 -0.015403174 35 1 -0.006296793 -0.003266996 0.010117410 36 6 0.016048358 0.110280918 -0.025682627 37 1 0.000092555 -0.000945983 0.002421954 38 6 -0.050202998 -0.186893611 -0.082279008 39 1 -0.000620267 0.016348639 -0.023516344 40 1 0.011804147 -0.006084937 -0.010244489 ------------------------------------------------------------------- Cartesian Forces: Max 0.186893611 RMS 0.029404254 Leave Link 716 at Tue Nov 17 18:33:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.137283017 RMS 0.015485120 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 --- 0.00395 0.00518 0.00525 0.00541 0.00571 Eigenvalues --- 0.00799 0.00872 0.01086 0.01305 0.01807 Eigenvalues --- 0.01830 0.01908 0.02092 0.02109 0.02120 Eigenvalues --- 0.02267 0.02451 0.02977 0.03491 0.03620 Eigenvalues --- 0.03670 0.03704 0.03782 0.04117 0.04663 Eigenvalues --- 0.04760 0.04820 0.04867 0.04960 0.04976 Eigenvalues --- 0.04986 0.05004 0.05104 0.05461 0.05808 Eigenvalues --- 0.06527 0.06862 0.07671 0.08231 0.08232 Eigenvalues --- 0.08283 0.08284 0.08458 0.08459 0.08577 Eigenvalues --- 0.08578 0.09223 0.09516 0.10987 0.11916 Eigenvalues --- 0.11994 0.12124 0.12160 0.12212 0.12279 Eigenvalues --- 0.12323 0.12589 0.13647 0.14142 0.15090 Eigenvalues --- 0.15520 0.15979 0.15986 0.15990 0.16440 Eigenvalues --- 0.16947 0.17721 0.19775 0.20738 0.21905 Eigenvalues --- 0.21925 0.21932 0.21966 0.23198 0.24009 Eigenvalues --- 0.29786 0.29851 0.29929 0.30328 0.30397 Eigenvalues --- 0.30576 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 0.35008 Eigenvalues --- 0.36481 0.36481 0.36489 0.36489 0.40512 Eigenvalues --- 0.42024 0.44403 0.45399 0.463221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 66.58 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.110 Iteration 1 RMS(Cart)= 0.03308842 RMS(Int)= 0.00075334 Iteration 2 RMS(Cart)= 0.00083979 RMS(Int)= 0.00013644 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00013644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 0.00006 0.00000 0.00002 0.00002 2.12405 R2 2.12543 -0.00003 0.00000 -0.00001 -0.00001 2.12542 R3 2.87796 -0.00114 0.00000 -0.00060 -0.00062 2.87735 R4 3.26514 -0.05249 0.00000 -0.03443 -0.03439 3.23075 R5 2.12064 -0.00002 0.00000 -0.00001 -0.00001 2.12063 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86953 0.00137 0.00000 0.00049 0.00048 2.87001 R8 2.12103 -0.00002 0.00000 -0.00001 -0.00001 2.12102 R9 2.11955 -0.00001 0.00000 0.00000 0.00000 2.11954 R10 2.86453 0.00404 0.00000 0.00113 0.00107 2.86560 R11 2.12534 0.00002 0.00000 0.00001 0.00001 2.12535 R12 2.11988 0.00003 0.00000 0.00001 0.00001 2.11989 R13 2.86552 0.00192 0.00000 0.00070 0.00068 2.86621 R14 2.11928 0.00002 0.00000 0.00001 0.00001 2.11929 R15 2.12005 -0.00008 0.00000 -0.00003 -0.00003 2.12002 R16 2.87073 0.00461 0.00000 0.00145 0.00140 2.87213 R17 2.11926 -0.00003 0.00000 -0.00001 -0.00001 2.11926 R18 2.12005 0.00008 0.00000 0.00003 0.00003 2.12008 R19 2.86549 0.00212 0.00000 0.00094 0.00095 2.86643 R20 2.12535 -0.00003 0.00000 -0.00001 -0.00001 2.12534 R21 2.11988 -0.00004 0.00000 -0.00001 -0.00001 2.11987 R22 2.86453 0.00378 0.00000 0.00112 0.00107 2.86560 R23 2.11955 0.00001 0.00000 0.00000 0.00000 2.11955 R24 2.12103 0.00004 0.00000 0.00001 0.00001 2.12104 R25 2.86953 0.00196 0.00000 0.00090 0.00091 2.87044 R26 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R27 2.12123 0.00001 0.00000 0.00000 0.00000 2.12123 R28 2.87796 -0.00123 0.00000 -0.00042 -0.00041 2.87756 R29 2.12542 0.00002 0.00000 0.00001 0.00001 2.12542 R30 2.12402 -0.00004 0.00000 -0.00001 -0.00001 2.12400 R31 2.78501 -0.00162 0.00000 -0.00036 -0.00032 2.78469 R32 2.65133 -0.00999 0.00000 -0.00321 -0.00305 2.64829 R33 2.65047 0.05078 0.00000 0.01302 0.01304 2.66351 R34 2.63498 0.12466 0.00000 0.02816 0.02828 2.66325 R35 2.03323 -0.00041 0.00000 -0.00012 -0.00012 2.03311 R36 2.63497 0.06592 0.00000 0.01712 0.01703 2.65201 R37 2.03335 0.00016 0.00000 0.00005 0.00005 2.03340 R38 3.26037 -0.07175 0.00000 -0.05003 -0.04990 3.21047 R39 2.03335 -0.00373 0.00000 -0.00113 -0.00113 2.03223 R40 2.65133 0.13728 0.00000 0.03521 0.03493 2.68626 R41 2.03324 -0.00265 0.00000 -0.00080 -0.00080 2.03244 A1 1.86710 -0.00095 0.00000 0.00186 0.00184 1.86895 A2 1.89918 0.00398 0.00000 0.00072 0.00068 1.89987 A3 1.94328 0.00387 0.00000 0.00002 0.00004 1.94332 A4 1.89130 0.00105 0.00000 0.00464 0.00471 1.89601 A5 1.48797 0.00333 0.00000 0.00507 0.00509 1.49306 A6 2.28931 -0.01041 0.00000 -0.00797 -0.00808 2.28123 A7 1.90266 0.00135 0.00000 -0.00175 -0.00179 1.90087 A8 1.88035 0.00070 0.00000 0.00306 0.00314 1.88349 A9 1.98815 -0.00348 0.00000 -0.00307 -0.00316 1.98499 A10 1.87048 -0.00051 0.00000 0.00058 0.00057 1.87105 A11 1.91379 -0.00008 0.00000 -0.00200 -0.00194 1.91185 A12 1.90461 0.00219 0.00000 0.00349 0.00348 1.90808 A13 1.91096 -0.00077 0.00000 -0.00049 -0.00048 1.91048 A14 1.91028 -0.00059 0.00000 0.00069 0.00067 1.91095 A15 1.95353 0.00228 0.00000 -0.00047 -0.00045 1.95309 A16 1.87089 0.00036 0.00000 0.00010 0.00010 1.87099 A17 1.91201 -0.00040 0.00000 -0.00116 -0.00122 1.91079 A18 1.90431 -0.00097 0.00000 0.00136 0.00140 1.90571 A19 1.89575 0.00167 0.00000 0.00034 0.00030 1.89605 A20 1.91029 -0.00068 0.00000 -0.00075 -0.00069 1.90960 A21 1.97079 -0.00171 0.00000 0.00084 0.00080 1.97158 A22 1.86551 -0.00029 0.00000 -0.00018 -0.00018 1.86533 A23 1.90950 0.00037 0.00000 0.00011 0.00013 1.90963 A24 1.90902 0.00071 0.00000 -0.00040 -0.00040 1.90862 A25 1.90892 -0.00289 0.00000 -0.00198 -0.00196 1.90695 A26 1.92339 -0.00349 0.00000 0.00045 0.00049 1.92388 A27 1.94731 0.01073 0.00000 0.00332 0.00323 1.95054 A28 1.86691 0.00169 0.00000 -0.00053 -0.00054 1.86636 A29 1.90845 -0.00439 0.00000 -0.00177 -0.00169 1.90676 A30 1.90707 -0.00206 0.00000 0.00032 0.00029 1.90736 A31 1.90850 -0.00417 0.00000 -0.00216 -0.00209 1.90641 A32 1.90710 -0.00062 0.00000 0.00078 0.00081 1.90792 A33 1.94725 0.00791 0.00000 0.00306 0.00287 1.95012 A34 1.86692 0.00121 0.00000 -0.00057 -0.00060 1.86632 A35 1.90893 -0.00191 0.00000 -0.00194 -0.00190 1.90703 A36 1.92335 -0.00272 0.00000 0.00065 0.00071 1.92407 A37 1.90946 -0.00084 0.00000 0.00016 0.00014 1.90961 A38 1.90900 0.00055 0.00000 -0.00058 -0.00060 1.90840 A39 1.97075 0.00041 0.00000 0.00077 0.00084 1.97159 A40 1.86553 0.00008 0.00000 -0.00008 -0.00006 1.86547 A41 1.89577 0.00171 0.00000 0.00089 0.00085 1.89662 A42 1.91034 -0.00192 0.00000 -0.00119 -0.00120 1.90915 A43 1.90432 -0.00137 0.00000 0.00064 0.00066 1.90498 A44 1.91201 0.00031 0.00000 -0.00104 -0.00104 1.91096 A45 1.95357 0.00179 0.00000 0.00094 0.00092 1.95448 A46 1.87087 0.00026 0.00000 -0.00019 -0.00019 1.87068 A47 1.91025 0.00020 0.00000 0.00047 0.00047 1.91072 A48 1.91097 -0.00125 0.00000 -0.00087 -0.00086 1.91011 A49 1.91379 0.00070 0.00000 -0.00061 -0.00060 1.91319 A50 1.90461 0.00332 0.00000 0.00223 0.00220 1.90680 A51 1.98812 -0.00700 0.00000 -0.00377 -0.00373 1.98439 A52 1.87053 -0.00104 0.00000 0.00065 0.00066 1.87119 A53 1.90264 0.00308 0.00000 -0.00031 -0.00034 1.90230 A54 1.88036 0.00124 0.00000 0.00210 0.00210 1.88246 A55 1.89129 0.00440 0.00000 0.00411 0.00411 1.89540 A56 1.89921 0.00231 0.00000 -0.00054 -0.00060 1.89861 A57 1.96838 -0.01182 0.00000 -0.00801 -0.00791 1.96047 A58 1.86712 -0.00151 0.00000 0.00134 0.00135 1.86847 A59 1.91287 0.00484 0.00000 0.00378 0.00374 1.91661 A60 1.92197 0.00230 0.00000 -0.00018 -0.00021 1.92176 A61 2.10081 0.01316 0.00000 0.00723 0.00717 2.10797 A62 2.10171 0.00821 0.00000 0.00735 0.00718 2.10889 A63 2.07909 -0.02158 0.00000 -0.01602 -0.01612 2.06298 A64 2.10121 0.01285 0.00000 -0.00439 -0.00433 2.09688 A65 2.08997 -0.00740 0.00000 0.00155 0.00149 2.09146 A66 2.09081 -0.00538 0.00000 0.00247 0.00245 2.09326 A67 2.10087 0.00284 0.00000 -0.00052 -0.00075 2.10012 A68 2.09358 -0.00276 0.00000 -0.00061 -0.00051 2.09306 A69 2.08805 -0.00013 0.00000 0.00147 0.00155 2.08960 A70 1.98969 0.02544 0.00000 0.01065 0.00980 1.99949 A71 2.08805 0.00122 0.00000 0.01873 0.01824 2.10628 A72 2.11338 -0.02380 0.00000 -0.00153 -0.00243 2.11095 A73 2.10122 0.00445 0.00000 -0.00019 -0.00060 2.10061 A74 2.09080 -0.00361 0.00000 -0.00136 -0.00126 2.08954 A75 2.08997 -0.00111 0.00000 0.00050 0.00058 2.09055 A76 1.61615 0.01632 0.00000 0.00900 0.00923 1.62537 A77 1.83736 0.00855 0.00000 0.00949 0.00976 1.84712 A78 1.75903 -0.02643 0.00000 -0.02969 -0.02985 1.72918 D1 2.96874 0.00095 0.00000 -0.01209 -0.01206 2.95668 D2 0.94451 0.00048 0.00000 -0.01351 -0.01349 0.93103 D3 -1.17093 -0.00056 0.00000 -0.01814 -0.01809 -1.18902 D4 0.94443 -0.00062 0.00000 -0.01719 -0.01718 0.92725 D5 -1.07980 -0.00110 0.00000 -0.01860 -0.01860 -1.09840 D6 3.08794 -0.00213 0.00000 -0.02324 -0.02321 3.06473 D7 -0.80174 -0.00120 0.00000 -0.02485 -0.02479 -0.82654 D8 -2.82597 -0.00168 0.00000 -0.02626 -0.02622 -2.85219 D9 1.34177 -0.00272 0.00000 -0.03090 -0.03082 1.31095 D10 0.87942 0.00998 0.00000 0.02291 0.02298 0.90240 D11 2.65828 -0.01195 0.00000 -0.00444 -0.00443 2.65386 D12 2.73623 0.01035 0.00000 0.02684 0.02691 2.76314 D13 -1.76809 -0.01159 0.00000 -0.00051 -0.00049 -1.76859 D14 -1.62140 0.01231 0.00000 0.03580 0.03587 -1.58553 D15 0.15746 -0.00963 0.00000 0.00845 0.00846 0.16592 D16 0.42418 0.00035 0.00000 0.01411 0.01415 0.43834 D17 2.47021 0.00001 0.00000 0.01435 0.01439 2.48460 D18 -1.69949 -0.00012 0.00000 0.01622 0.01632 -1.68317 D19 2.56160 -0.00040 0.00000 0.00816 0.00816 2.56976 D20 -1.67556 -0.00075 0.00000 0.00839 0.00840 -1.66716 D21 0.43792 -0.00088 0.00000 0.01027 0.01033 0.44825 D22 -1.67771 0.00020 0.00000 0.00973 0.00975 -1.66796 D23 0.36832 -0.00015 0.00000 0.00997 0.00998 0.37830 D24 2.48180 -0.00028 0.00000 0.01184 0.01192 2.49372 D25 0.88432 -0.00012 0.00000 -0.00144 -0.00144 0.88288 D26 -1.14658 -0.00034 0.00000 -0.00100 -0.00101 -1.14759 D27 3.00559 0.00041 0.00000 -0.00052 -0.00055 3.00504 D28 -1.23875 -0.00039 0.00000 0.00028 0.00031 -1.23845 D29 3.01353 -0.00061 0.00000 0.00072 0.00074 3.01426 D30 0.88251 0.00014 0.00000 0.00121 0.00120 0.88371 D31 3.00125 -0.00004 0.00000 0.00004 0.00007 3.00132 D32 0.97035 -0.00026 0.00000 0.00048 0.00050 0.97085 D33 -1.16067 0.00049 0.00000 0.00097 0.00097 -1.15970 D34 1.55164 -0.00227 0.00000 -0.00533 -0.00526 1.54638 D35 -0.49600 -0.00055 0.00000 -0.00377 -0.00372 -0.49972 D36 -2.61784 -0.00277 0.00000 -0.00672 -0.00662 -2.62446 D37 -2.61807 -0.00102 0.00000 -0.00426 -0.00426 -2.62232 D38 1.61748 0.00070 0.00000 -0.00271 -0.00271 1.61476 D39 -0.50436 -0.00153 0.00000 -0.00566 -0.00561 -0.50997 D40 -0.58009 -0.00075 0.00000 -0.00465 -0.00463 -0.58472 D41 -2.62773 0.00097 0.00000 -0.00309 -0.00309 -2.63082 D42 1.53361 -0.00125 0.00000 -0.00604 -0.00599 1.52763 D43 -2.74565 0.00047 0.00000 0.00888 0.00886 -2.73678 D44 -0.70764 -0.00081 0.00000 0.00741 0.00742 -0.70022 D45 1.42356 0.00055 0.00000 0.01079 0.01079 1.43435 D46 -0.63167 0.00084 0.00000 0.00736 0.00735 -0.62432 D47 1.40634 -0.00044 0.00000 0.00589 0.00591 1.41224 D48 -2.74565 0.00092 0.00000 0.00927 0.00928 -2.73637 D49 1.40628 -0.00080 0.00000 0.00590 0.00590 1.41218 D50 -2.83890 -0.00208 0.00000 0.00443 0.00446 -2.83444 D51 -0.70771 -0.00072 0.00000 0.00781 0.00783 -0.69987 D52 -0.50643 -0.00215 0.00000 -0.01084 -0.01082 -0.51725 D53 1.53154 -0.00222 0.00000 -0.01117 -0.01116 1.52038 D54 -2.61989 -0.00401 0.00000 -0.01259 -0.01256 -2.63245 D55 -2.62016 -0.00076 0.00000 -0.00880 -0.00878 -2.62894 D56 -0.58220 -0.00082 0.00000 -0.00913 -0.00912 -0.59132 D57 1.54956 -0.00262 0.00000 -0.01056 -0.01052 1.53904 D58 1.61538 0.00051 0.00000 -0.00734 -0.00734 1.60804 D59 -2.62984 0.00044 0.00000 -0.00767 -0.00768 -2.63752 D60 -0.49809 -0.00135 0.00000 -0.00909 -0.00908 -0.50716 D61 -1.16030 0.00000 0.00000 -0.00079 -0.00080 -1.16110 D62 0.88286 -0.00030 0.00000 -0.00124 -0.00124 0.88162 D63 3.00596 -0.00048 0.00000 -0.00244 -0.00244 3.00352 D64 3.00166 -0.00041 0.00000 -0.00212 -0.00212 2.99954 D65 -1.23835 -0.00071 0.00000 -0.00257 -0.00257 -1.24092 D66 0.88475 -0.00089 0.00000 -0.00377 -0.00377 0.88098 D67 0.97070 -0.00040 0.00000 -0.00187 -0.00186 0.96884 D68 3.01387 -0.00070 0.00000 -0.00232 -0.00230 3.01156 D69 -1.14622 -0.00089 0.00000 -0.00352 -0.00350 -1.14972 D70 0.43884 -0.00153 0.00000 0.00513 0.00515 0.44400 D71 2.48278 -0.00046 0.00000 0.00687 0.00688 2.48966 D72 -1.69853 -0.00112 0.00000 0.00865 0.00866 -1.68987 D73 -1.67465 -0.00111 0.00000 0.00338 0.00339 -1.67125 D74 0.36929 -0.00004 0.00000 0.00511 0.00512 0.37441 D75 2.47117 -0.00070 0.00000 0.00690 0.00690 2.47807 D76 2.56254 -0.00081 0.00000 0.00384 0.00385 2.56639 D77 -1.67670 0.00025 0.00000 0.00557 0.00557 -1.67113 D78 0.42517 -0.00041 0.00000 0.00735 0.00735 0.43253 D79 3.08833 -0.00193 0.00000 -0.01274 -0.01270 3.07562 D80 -1.17052 -0.00011 0.00000 -0.00921 -0.00919 -1.17971 D81 0.96747 -0.00346 0.00000 -0.01519 -0.01515 0.95232 D82 0.94484 -0.00028 0.00000 -0.00910 -0.00909 0.93575 D83 2.96918 0.00155 0.00000 -0.00557 -0.00558 2.96361 D84 -1.17601 -0.00180 0.00000 -0.01156 -0.01153 -1.18755 D85 -1.07943 -0.00133 0.00000 -0.01084 -0.01083 -1.09026 D86 0.94491 0.00050 0.00000 -0.00731 -0.00731 0.93759 D87 3.08290 -0.00285 0.00000 -0.01330 -0.01327 3.06962 D88 1.13651 0.00013 0.00000 0.00071 0.00061 1.13711 D89 -1.94437 0.00503 0.00000 0.02917 0.02931 -1.91507 D90 -0.97208 -0.00099 0.00000 -0.00185 -0.00196 -0.97404 D91 2.23023 0.00391 0.00000 0.02660 0.02673 2.25696 D92 -3.02150 -0.00341 0.00000 -0.00564 -0.00573 -3.02723 D93 0.18080 0.00149 0.00000 0.02282 0.02297 0.20377 D94 -3.00869 -0.00655 0.00000 0.01393 0.01347 -2.99521 D95 0.08031 -0.00519 0.00000 0.00588 0.00549 0.08580 D96 0.07297 -0.01038 0.00000 -0.01336 -0.01370 0.05927 D97 -3.12121 -0.00902 0.00000 -0.02141 -0.02169 3.14028 D98 3.02043 -0.00617 0.00000 0.00290 0.00265 3.02308 D99 -0.08109 -0.00469 0.00000 -0.00700 -0.00710 -0.08819 D100 -0.06120 -0.00252 0.00000 0.03021 0.02985 -0.03136 D101 3.12047 -0.00104 0.00000 0.02031 0.02009 3.14056 D102 -0.49432 -0.01653 0.00000 -0.03921 -0.03931 -0.53363 D103 3.08998 -0.01702 0.00000 -0.10144 -0.10190 2.98807 D104 2.69989 -0.01783 0.00000 -0.03113 -0.03129 2.66861 D105 0.00100 -0.01832 0.00000 -0.09336 -0.09388 -0.09288 D106 0.62238 -0.00228 0.00000 -0.00478 -0.00485 0.61753 D107 -2.46649 0.00368 0.00000 0.01826 0.01826 -2.44823 D108 -2.55916 -0.00382 0.00000 0.00504 0.00484 -2.55432 D109 0.63515 0.00214 0.00000 0.02808 0.02795 0.66310 D110 2.72386 0.00586 0.00000 0.05776 0.05785 2.78171 D111 0.87231 -0.00364 0.00000 0.04918 0.04915 0.92146 D112 -0.86754 0.01362 0.00000 0.12673 0.12642 -0.74111 D113 -2.71908 0.00413 0.00000 0.11815 0.11773 -2.60135 D114 -2.60247 -0.01125 0.00000 -0.03216 -0.03211 -2.63458 D115 -0.93165 0.00016 0.00000 -0.02926 -0.02923 -0.96089 D116 0.48643 -0.01728 0.00000 -0.05524 -0.05529 0.43114 D117 2.15725 -0.00588 0.00000 -0.05235 -0.05242 2.10483 Item Value Threshold Converged? Maximum Force 0.137283 0.000450 NO RMS Force 0.015485 0.000300 NO Maximum Displacement 0.258565 0.001800 NO RMS Displacement 0.033130 0.001200 NO Predicted change in Energy=-2.679897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 18:33:26 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 -0.418566 1.538099 1.753873 2 1 0 -0.512051 0.464294 1.435160 3 1 0 -1.381337 1.816192 2.264504 4 6 0 -0.256799 2.407059 0.514063 5 1 0 -0.358126 3.484882 0.809589 6 1 0 -1.103870 2.173275 -0.184394 7 6 0 1.062599 2.200509 -0.209198 8 1 0 1.454554 1.172743 0.014050 9 1 0 0.895263 2.258317 -1.316751 10 6 0 2.096279 3.234414 0.193346 11 1 0 2.149238 3.271409 1.316174 12 1 0 1.762612 4.248738 -0.150525 13 6 0 3.475037 2.942025 -0.367018 14 1 0 3.571405 3.416332 -1.378680 15 1 0 3.609500 1.837441 -0.509829 16 6 0 4.575090 3.468453 0.540039 17 1 0 5.508096 3.623486 -0.062573 18 1 0 4.275639 4.471897 0.942639 19 6 0 4.868814 2.511969 1.680085 20 1 0 3.934491 1.942643 1.940502 21 1 0 5.627832 1.756821 1.345347 22 6 0 5.372751 3.213822 2.926259 23 1 0 6.379831 3.660241 2.715246 24 1 0 4.682341 4.060278 3.184415 25 6 0 5.476323 2.267029 4.109532 26 1 0 5.613559 1.216223 3.740380 27 1 0 6.385438 2.528117 4.713983 28 6 0 4.269765 2.312771 5.037355 29 1 0 4.403709 1.534918 5.838611 30 1 0 4.244919 3.312889 5.549668 31 6 0 3.003467 2.078946 4.320906 32 6 0 2.739005 0.842317 3.716946 33 6 0 2.075900 3.123536 4.133694 34 6 0 1.609627 0.686483 2.888428 35 1 0 3.429979 0.027138 3.841624 36 6 0 0.941887 2.928734 3.330237 37 1 0 2.250941 4.084236 4.585644 38 6 0 0.286807 1.667402 3.305838 39 1 0 1.472793 -0.209806 2.310118 40 1 0 0.609091 3.716203 2.677642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123999 0.000000 3 H 1.124726 1.808618 0.000000 4 C 1.522626 2.165158 2.162812 0.000000 5 H 2.164554 3.088525 2.438907 1.122188 0.000000 6 H 2.151737 2.427720 2.490301 1.122510 1.806779 7 C 2.546818 2.863194 3.498532 1.518742 2.169332 8 H 2.582450 2.527645 3.677071 2.168474 3.043794 9 H 3.416665 3.573804 4.266588 2.168237 2.756224 10 C 3.411331 4.002382 4.288924 2.514827 2.542950 11 H 3.128828 3.869950 3.934710 2.679458 2.566919 12 H 3.966338 4.691536 4.651244 2.812735 2.450067 13 C 4.650735 5.028307 5.637090 3.871575 4.046262 14 H 5.409299 5.771208 6.353180 4.388195 4.498271 15 H 4.630256 4.759801 5.710152 4.039937 4.494106 16 C 5.489651 5.975385 6.417381 4.947159 4.940603 17 H 6.540156 6.961744 7.493056 5.919985 5.932322 18 H 5.594715 6.263021 6.387603 4.999022 4.739586 19 C 5.376826 5.762523 6.315856 5.257616 5.387507 20 H 4.375796 4.713027 5.327193 4.451665 4.699365 21 H 6.064129 6.275098 7.069429 5.978521 6.253393 22 C 6.141815 6.664396 6.928852 6.177490 6.115286 23 H 7.186510 7.703943 7.989957 7.103557 7.004452 24 H 5.867460 6.555357 6.530723 5.853120 5.601534 25 C 6.389850 6.801672 7.115819 6.768729 6.812752 26 H 6.358957 6.588060 7.174032 6.803551 7.028326 27 H 7.485777 7.911094 8.174936 7.859599 7.850819 28 C 5.775969 6.265655 6.314288 6.399909 6.376929 29 H 6.319765 6.685904 6.805888 7.129640 7.195033 30 H 6.269452 6.904523 6.684845 6.814932 6.609535 31 C 4.311900 4.826333 4.850188 5.022851 5.060268 32 C 3.782594 3.989839 4.476073 4.656363 5.002809 33 C 3.794670 4.588153 4.141921 4.365381 4.135787 34 C 2.475082 2.581254 3.257512 3.475850 4.003082 35 H 4.631738 4.639156 5.369988 5.507178 5.958101 36 C 2.503921 3.432014 2.787634 3.104807 2.890156 37 H 4.650592 5.537478 4.870847 5.067490 4.628720 38 C 1.709639 2.363277 1.972110 2.938810 3.154431 39 H 2.634733 2.271468 3.500401 3.614593 4.388003 40 H 2.579450 3.657271 2.782539 2.672956 2.116280 6 7 8 9 10 6 H 0.000000 7 C 2.166782 0.000000 8 H 2.754266 1.122396 0.000000 9 H 2.299130 1.121614 1.806187 0.000000 10 C 3.392589 1.516409 2.166667 2.162314 0.000000 11 H 3.747041 2.157399 2.565641 3.087249 1.124685 12 H 3.539126 2.165341 3.095760 2.464580 1.121799 13 C 4.646582 2.528757 2.712550 2.832787 1.516731 14 H 4.982942 3.023247 3.384442 2.916603 2.163413 15 H 4.736513 2.590156 2.315182 2.862752 2.176195 16 C 5.869658 3.808758 3.909565 4.295722 2.513856 17 H 6.770233 4.669990 4.737427 4.971406 3.443453 18 H 5.957599 4.099946 4.439056 4.629441 2.615800 19 C 6.266096 4.260713 4.028197 4.983420 3.227889 20 H 5.472975 3.596591 3.233272 4.466123 2.846094 21 H 6.915877 4.843018 4.419247 5.453024 3.997780 22 C 7.259857 5.425432 5.291430 6.242118 4.266674 23 H 8.162400 6.241486 6.143489 6.950027 4.989000 24 H 6.956284 5.298856 5.367279 6.152196 4.039339 25 C 7.857833 6.175501 5.843377 7.101461 5.262798 26 H 7.838600 6.105671 5.584330 6.994487 5.387559 27 H 8.955990 7.257937 6.945504 8.159937 6.271515 28 C 7.494136 6.150189 5.870150 7.194782 5.388681 29 H 8.186423 6.941327 6.538669 8.001982 6.330998 30 H 7.923871 6.673012 6.558157 7.712330 5.771741 31 C 6.097281 4.929866 4.665762 6.021617 4.381192 32 C 5.635565 4.479914 3.933247 5.544597 4.307085 33 C 5.446084 4.554061 4.600341 5.643569 3.941961 34 C 4.360717 3.490960 2.919340 4.545824 3.740622 35 H 6.431991 5.170801 4.457020 6.165369 5.037391 36 C 4.136239 3.615589 3.787272 4.695331 3.356508 37 H 6.136758 5.286879 5.478184 6.325355 4.476427 38 C 3.790991 3.638891 3.527631 4.699758 3.926490 39 H 4.305910 3.510674 2.680242 4.424856 4.090490 40 H 3.675066 3.291936 3.778719 4.261749 2.935230 11 12 13 14 15 11 H 0.000000 12 H 1.804400 0.000000 13 C 2.167804 2.164894 0.000000 14 H 3.050541 2.339444 1.121478 0.000000 15 H 2.742794 3.058504 1.121865 1.802567 0.000000 16 C 2.554598 2.999293 1.519867 2.166006 2.166745 17 H 3.647853 3.798332 2.165734 2.350706 2.644742 18 H 2.470279 2.749565 2.167181 2.645503 3.081195 19 C 2.846977 4.001998 2.513602 3.443426 2.614686 20 H 2.311392 3.795725 2.556270 3.649734 2.474027 21 H 3.794133 4.836032 2.995234 3.795153 2.742597 22 C 3.603711 4.854973 3.810626 4.671013 4.100022 23 H 4.472864 5.466048 4.295814 4.970611 4.625845 24 H 3.244880 4.436458 3.914173 4.740324 4.442908 25 C 4.458825 5.988898 4.949775 5.922000 5.000807 26 H 4.701285 6.258201 4.941901 5.934277 4.739877 27 H 5.481148 6.927806 5.870122 6.769656 5.955760 28 C 4.388941 6.078477 5.498618 6.547599 5.606526 29 H 5.343265 7.085899 6.430569 7.504781 6.405074 30 H 4.723989 6.287278 5.978079 6.961776 6.268828 31 C 3.343664 5.122637 4.789981 5.881873 4.874587 32 C 3.465836 5.245415 4.650729 5.769215 4.428731 33 C 2.822351 4.440582 4.716667 5.719137 5.056509 34 C 3.073272 4.684901 4.377803 5.432205 4.107596 35 H 4.306215 6.044772 5.119694 6.225609 4.716415 36 C 2.373093 3.812048 4.481822 5.415350 4.801374 37 H 3.370529 4.764118 5.227994 6.145151 5.732156 38 C 3.162317 4.559357 5.027857 5.982645 5.062461 39 H 3.682983 5.100723 4.594571 5.582139 4.087645 40 H 2.103210 3.100442 4.252406 5.031797 4.763631 16 17 18 19 20 16 C 0.000000 17 H 1.121462 0.000000 18 H 1.121900 1.802555 0.000000 19 C 1.516852 2.163564 2.176465 0.000000 20 H 2.167893 3.051849 2.740299 1.124682 0.000000 21 H 2.164825 2.341156 3.059777 1.121787 1.804479 22 C 2.528863 3.019812 2.592520 1.516410 2.157824 23 H 2.832913 2.911623 2.868544 2.161772 3.087080 24 H 2.711915 3.378696 2.315252 2.166805 2.567290 25 C 3.872586 4.387192 4.041324 2.516203 2.680889 26 H 4.048844 4.502054 4.496309 2.545273 2.566420 27 H 4.645793 4.978459 4.738414 3.391894 3.747281 28 C 4.653458 5.409316 4.629099 3.416109 3.136861 29 H 5.642941 6.356552 5.710761 4.297009 3.947361 30 H 5.022907 5.761019 4.750679 4.000549 3.872986 31 C 4.323850 5.279551 4.330972 3.262049 2.559630 32 C 4.512265 5.448627 4.819945 3.387127 2.407417 33 C 4.390817 5.444133 4.103627 3.767570 3.107887 34 C 4.695557 5.703723 5.022257 3.926168 2.807399 35 H 4.904527 5.700442 5.373559 3.594006 2.745533 36 C 4.612664 5.730978 4.381310 4.279890 3.443750 37 H 4.706143 5.694495 4.185829 4.215158 3.797043 38 C 5.411358 6.514163 5.418549 4.934689 3.904547 39 H 5.127087 6.050410 5.625326 4.397495 3.290837 40 H 4.512193 5.614057 4.126122 4.537681 3.840205 21 22 23 24 25 21 H 0.000000 22 C 2.164994 0.000000 23 H 2.462749 1.121618 0.000000 24 H 3.095487 1.122408 1.805996 0.000000 25 C 2.814958 1.518973 2.168272 2.168408 0.000000 26 H 2.455328 2.170526 2.758858 3.043833 1.122186 27 H 3.537877 2.166029 2.297104 2.754567 1.122505 28 C 3.972952 2.546605 3.414710 2.580191 1.522737 29 H 4.662311 3.498507 4.263504 3.674213 2.162452 30 H 4.691493 2.857287 3.565452 2.518799 2.164294 31 C 3.980579 2.974305 4.059369 2.834768 2.488990 32 C 3.847873 3.631231 4.711657 3.796764 3.110762 33 C 4.717945 3.512161 4.563317 2.927823 3.506716 34 C 4.435391 4.533208 5.623884 4.572928 4.352075 35 H 3.748835 3.842813 4.813501 4.273939 3.045720 36 C 5.222188 4.458367 5.521282 3.910582 4.648254 37 H 5.226833 3.641000 4.552570 2.806372 3.732561 38 C 5.690172 5.329383 6.437790 5.006128 5.285503 39 H 4.697101 5.225948 6.262621 5.412875 5.039927 40 H 5.549950 4.796526 5.771134 4.119050 5.276397 26 27 28 29 30 26 H 0.000000 27 H 1.806867 0.000000 28 C 2.165720 2.151050 0.000000 29 H 2.442924 2.485655 1.124726 0.000000 30 H 3.089128 2.428180 1.123974 1.808282 0.000000 31 C 2.809605 3.434239 1.473596 2.135433 2.138615 32 C 2.898864 4.139140 2.499788 2.784313 3.424963 33 C 4.038263 4.389006 2.507386 3.293804 2.597206 34 C 4.127701 5.434394 3.786691 4.150941 4.574382 35 H 2.488412 3.968708 2.712772 2.685053 3.791794 36 C 4.992538 5.630941 3.790572 4.496541 3.997933 37 H 4.499686 4.419508 2.723561 3.564178 2.345265 38 C 5.363457 6.317990 4.390741 4.835429 4.838290 39 H 4.607076 6.116280 4.650190 4.907606 5.530710 40 H 5.694208 6.238944 4.575849 5.398968 4.650854 31 32 33 34 35 31 C 0.000000 32 C 1.401413 0.000000 33 C 1.409466 2.411918 0.000000 34 C 2.435926 1.409333 2.776207 0.000000 35 H 2.149777 1.075875 3.392126 2.158008 0.000000 36 C 2.440015 2.780703 1.403381 2.380916 3.856343 37 H 2.158140 3.391590 1.076031 3.851824 4.289958 38 C 2.929158 2.619742 2.450822 1.698907 3.585674 39 H 3.409490 2.165508 3.847122 1.075408 2.496444 40 H 3.333761 3.725037 2.150087 3.197609 4.787636 36 37 38 39 40 36 C 0.000000 37 H 2.150548 0.000000 38 C 1.421507 3.367018 0.000000 39 H 3.342595 4.921619 2.433501 0.000000 40 H 1.075518 2.543932 2.167044 4.036657 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): 0.6935031 0.4736934 0.3249975 Leave Link 202 at Tue Nov 17 18:33:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 18:33:26 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= 553.659015940 ECS= 6.315808576 EG= 0.717638740 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 560.692463255 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 648.1323147640 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:33:26 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 Tue Nov 17 18:33:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:33:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:33:27 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= 0.160647211575110 DIIS: error= 4.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.160647211575110 IErMin= 1 ErrMin= 4.92D-03 ErrMax= 4.92D-03 EMaxC= 1.00D-01 BMatC= 7.02D-04 BMatP= 7.02D-04 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=6.44D-04 MaxDP=1.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.157759705216336 Delta-E= -0.002887506359 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.157759705216336 IErMin= 2 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 7.02D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: -0.578D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.564D+00 0.156D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.91D-04 MaxDP=1.04D-02 DE=-2.89D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.156963367948720 Delta-E= -0.000796337268 Rises=F Damp=F DIIS: error= 5.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.156963367948720 IErMin= 3 ErrMin= 5.52D-04 ErrMax= 5.52D-04 EMaxC= 1.00D-01 BMatC= 6.94D-06 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 Coeff-Com: 0.202D+00-0.711D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D+00-0.707D+00 0.151D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=3.70D-03 DE=-7.96D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.156897855495572 Delta-E= -0.000065512453 Rises=F Damp=F DIIS: error= 8.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.156897855495572 IErMin= 4 ErrMin= 8.21D-05 ErrMax= 8.21D-05 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 6.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.109D+00-0.438D+00 0.135D+01 Coeff: -0.226D-01 0.109D+00-0.438D+00 0.135D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=9.49D-04 DE=-6.55D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.156888281534975 Delta-E= -0.000009573961 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.156888281534975 IErMin= 5 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 7.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.850D-01-0.878D-01-0.654D+00 0.168D+01 Coeff: -0.276D-01 0.850D-01-0.878D-01-0.654D+00 0.168D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=7.52D-04 DE=-9.57D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.156883863193002 Delta-E= -0.000004418342 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.156883863193002 IErMin= 6 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 7.89D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-02-0.212D-01 0.573D-01-0.125D-01-0.621D+00 0.159D+01 Coeff: 0.590D-02-0.212D-01 0.573D-01-0.125D-01-0.621D+00 0.159D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=4.94D-04 DE=-4.42D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.156882563761769 Delta-E= -0.000001299431 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.156882563761769 IErMin= 7 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 7.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.402D-02 0.807D-02 0.355D-01-0.101D+00-0.339D+00 Coeff-Com: 0.140D+01 Coeff: 0.120D-02-0.402D-02 0.807D-02 0.355D-01-0.101D+00-0.339D+00 Coeff: 0.140D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.37D-04 DE=-1.30D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.156882308883951 Delta-E= -0.000000254878 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.156882308883951 IErMin= 8 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.399D-03-0.161D-02 0.125D-01 0.854D-02-0.760D-01 Coeff-Com: -0.218D+00 0.127D+01 Coeff: 0.218D-03-0.399D-03-0.161D-02 0.125D-01 0.854D-02-0.760D-01 Coeff: -0.218D+00 0.127D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=7.48D-05 DE=-2.55D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.156882277524687 Delta-E= -0.000000031359 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.156882277524687 IErMin= 9 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 3.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.566D-03-0.113D-02-0.114D-02 0.105D-01 0.565D-02 Coeff-Com: -0.386D-01-0.239D+00 0.126D+01 Coeff: -0.164D-03 0.566D-03-0.113D-02-0.114D-02 0.105D-01 0.565D-02 Coeff: -0.386D-01-0.239D+00 0.126D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.69D-05 DE=-3.14D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.156882274366808 Delta-E= -0.000000003158 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.156882274366808 IErMin=10 ErrMin= 6.67D-07 ErrMax= 6.67D-07 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04-0.404D-04-0.974D-04 0.680D-03-0.193D-02 0.878D-03 Coeff-Com: 0.861D-02 0.237D-01-0.404D+00 0.137D+01 Coeff: 0.183D-04-0.404D-04-0.974D-04 0.680D-03-0.193D-02 0.878D-03 Coeff: 0.861D-02 0.237D-01-0.404D+00 0.137D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=4.65D-06 DE=-3.16D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.156882273984706 Delta-E= -0.000000000382 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.156882273984706 IErMin=11 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 4.60D-12 BMatP= 4.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-04 0.380D-04-0.406D-04-0.113D-03 0.603D-03-0.594D-03 Coeff-Com: -0.265D-02-0.681D-02 0.107D+00-0.606D+00 0.151D+01 Coeff: -0.114D-04 0.380D-04-0.406D-04-0.113D-03 0.603D-03-0.594D-03 Coeff: -0.265D-02-0.681D-02 0.107D+00-0.606D+00 0.151D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.99D-06 DE=-3.82D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.156882273936049 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.156882273936049 IErMin=12 ErrMin= 4.72D-08 ErrMax= 4.72D-08 EMaxC= 1.00D-01 BMatC= 4.05D-13 BMatP= 4.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.983D-05-0.343D-04 0.705D-04-0.570D-04-0.130D-03 0.138D-04 Coeff-Com: 0.785D-03 0.142D-02-0.228D-01 0.142D+00-0.546D+00 0.142D+01 Coeff: 0.983D-05-0.343D-04 0.705D-04-0.570D-04-0.130D-03 0.138D-04 Coeff: 0.785D-03 0.142D-02-0.228D-01 0.142D+00-0.546D+00 0.142D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=5.68D-07 DE=-4.87D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.156882273928204 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.156882273928204 IErMin=13 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 4.77D-14 BMatP= 4.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-05-0.431D-05 0.894D-05-0.905D-05 0.219D-04 0.240D-04 Coeff-Com: -0.214D-03-0.135D-03 0.473D-02-0.248D-01 0.110D+00-0.541D+00 Coeff-Com: 0.145D+01 Coeff: 0.134D-05-0.431D-05 0.894D-05-0.905D-05 0.219D-04 0.240D-04 Coeff: -0.214D-03-0.135D-03 0.473D-02-0.248D-01 0.110D+00-0.541D+00 Coeff: 0.145D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=2.00D-07 DE=-7.84D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.156882273928545 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.50D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.156882273928204 IErMin=14 ErrMin= 8.50D-09 ErrMax= 8.50D-09 EMaxC= 1.00D-01 BMatC= 5.94D-15 BMatP= 4.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-05-0.479D-05 0.945D-05-0.134D-04 0.603D-05-0.258D-04 Coeff-Com: 0.101D-03 0.548D-04-0.142D-02 0.786D-02-0.301D-01 0.156D+00 Coeff-Com: -0.690D+00 0.156D+01 Coeff: 0.144D-05-0.479D-05 0.945D-05-0.134D-04 0.603D-05-0.258D-04 Coeff: 0.101D-03 0.548D-04-0.142D-02 0.786D-02-0.301D-01 0.156D+00 Coeff: -0.690D+00 0.156D+01 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=9.79D-08 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.90D-09 MaxDP=9.79D-08 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.156882273929 A.U. after 15 cycles Convg = 0.5895D-08 -V/T = 1.0011 KE=-1.433413444410D+02 PE=-1.093553165799D+03 EE= 5.889190777503D+02 Leave Link 502 at Tue Nov 17 18:33:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:33:27 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 Tue Nov 17 18:33:28 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 199.0280649766 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 18:33:28 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 1.786D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 18:33:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:33:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.912207362470 Leave Link 401 at Tue Nov 17 18:33:29 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 18:33:30 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000564 CU -0.000710 UV -0.000548 TOTAL -230.499487 ITN= 1 MaxIt= 64 E= -230.4976641571 DE=-2.30D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5003139066 DE=-2.65D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5009753103 DE=-6.61D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5012339988 DE=-2.59D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5013626973 DE=-1.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5014323847 DE=-6.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5014724511 DE=-4.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5014958861 DE=-2.34D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5015099449 DE=-1.41D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5015184165 DE=-8.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5015235786 DE=-5.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5015267301 DE=-3.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5015286649 DE=-1.93D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5015298548 DE=-1.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5015305893 DE=-7.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5015310439 DE=-4.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5015313262 DE=-2.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5015315021 DE=-1.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5015316122 DE=-1.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5015316815 DE=-6.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5015317254 DE=-4.39D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5015317533 DE=-2.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5015317713 DE=-1.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5015317829 DE=-1.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5015317905 DE=-7.60D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6132795624 ( 1) 0.8783333 ( 3)-0.2299337 ( 31)-0.1766919 ( 13)-0.1556524 ( 64) 0.1246069 ( 17) 0.1221637 ( 2) 0.1198244 ( 36) 0.0962701 ( 4)-0.0868968 ( 20)-0.0749151 ( 5) 0.0702739 ( 101)-0.0655872 ( 7) 0.0616975 ( 67) 0.0557892 ( 9)-0.0460584 ( 41) 0.0456606 ( 78)-0.0455881 ( 47) 0.0454148 ( 62)-0.0454032 ( 69)-0.0415239 ( 105)-0.0408563 ( 60)-0.0371839 ( 42)-0.0365547 ( 11)-0.0348698 ( 43)-0.0338849 ( 29)-0.0329055 ( 73) 0.0303748 ( 142)-0.0295331 ( 10)-0.0259297 ( 6)-0.0257898 ( 15) 0.0251055 ( 171) 0.0235931 ( 23) 0.0231586 ( 24)-0.0230294 ( 135) 0.0229722 ( 57)-0.0225963 ( 14)-0.0225609 ( 88) 0.0222292 ( 84) 0.0218202 ( 21) 0.0209931 ( 30)-0.0209656 ( 8) 0.0198735 ( 160) 0.0197602 ( 45)-0.0195502 ( 48)-0.0195500 ( 58)-0.0180658 ( 40)-0.0168264 ( 93) 0.0165538 ( 19) 0.0159244 ( 116) 0.0158829 ( ( 2) EIGENVALUE -230.5015317955 ( 4) 0.7531290 ( 5)-0.3389443 ( 6)-0.2446492 ( 7)-0.1723062 ( 24) 0.1465562 ( 20) 0.1287878 ( 21)-0.1281581 ( 22) 0.1218845 ( 47)-0.1147654 ( 19)-0.1023162 ( 1) 0.0974722 ( 49)-0.0929769 ( 9)-0.0902068 ( 45) 0.0871933 ( 13)-0.0794094 ( 37) 0.0756241 ( 16) 0.0742248 ( 2)-0.0710484 ( 71)-0.0685207 ( 70)-0.0669596 ( 52)-0.0620517 ( 106) 0.0611385 ( 76) 0.0590522 ( 99)-0.0584236 ( 25) 0.0579267 ( 3)-0.0558494 ( 44) 0.0539785 ( 113) 0.0536469 ( 137)-0.0495430 ( 61)-0.0493108 ( 26) 0.0447335 ( 17) 0.0445837 ( 36) 0.0433594 ( 18) 0.0427894 ( 58) 0.0406736 ( 39)-0.0393917 ( 112) 0.0379909 ( 72)-0.0377596 ( 56) 0.0360835 ( 103) 0.0353958 ( 35)-0.0319357 ( 108)-0.0319199 ( 38) 0.0296620 ( 154)-0.0262751 ( 125)-0.0257513 ( 166)-0.0255864 ( 150) 0.0255614 ( 31)-0.0255483 ( 42)-0.0246557 ( 123)-0.0238426 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187734D+01 2 0.323414D-02 0.116725D+01 3 -0.222456D-01 -0.182093D-02 0.161492D+01 4 -0.585637D-01 -0.250459D+00 -0.244359D+00 0.897450D+00 5 0.383674D-01 -0.851542D-01 -0.235737D+00 -0.477996D-01 0.329163D+00 6 -0.138158D-01 -0.471494D-01 0.629204D-01 -0.105139D-01 0.533866D-02 6 6 0.113876D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193464D+01 2 -0.323487D-02 0.182608D+01 3 0.222455D-01 0.181974D-02 0.178952D+01 4 0.585638D-01 0.250457D+00 0.244358D+00 0.222815D+00 5 -0.383671D-01 0.851538D-01 0.235738D+00 0.478001D-01 0.164534D+00 6 0.138158D-01 0.471496D-01 -0.629206D-01 0.105137D-01 -0.533811D-02 6 6 0.624136D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190599D+01 2 -0.362527D-06 0.149666D+01 3 -0.360344D-07 -0.597292D-06 0.170222D+01 4 0.280307D-07 -0.665418D-06 -0.623936D-06 0.560133D+00 5 0.130806D-06 -0.218726D-06 0.492466D-06 0.238885D-06 0.246849D+00 6 -0.281713D-07 0.994158D-07 -0.998169D-07 -0.113144D-06 0.276491D-06 6 6 0.881450D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 18:38:58 2009, MaxMem= 104857600 cpu: 326.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 18:38:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 18:38:58 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.1117478 Derivative Coupling -0.0009584039 0.0056800412 0.0004601851 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002552782 0.0015195591 -0.0003987700 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0136029738 0.0704456106 0.0094873053 -0.0424960928 -0.0399562724 -0.0408538680 0.0639519964 -0.0235604385 0.0346199162 0.0601393744 -0.0148238668 0.0200378614 0.0008668830 0.0004079264 -0.0022754211 -0.0510828418 -0.0501597680 -0.0411230528 -0.0049154310 -0.0031615387 0.0080031335 -0.0131606857 0.0535045112 0.0163287119 -0.0035027017 0.0014460974 0.0005337955 0.0050161552 -0.0013418615 -0.0048197970 Unscaled Gradient Difference -0.0022033416 0.0045995778 0.0020538566 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010442774 0.0012967443 -0.0008592383 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0358182594 0.0449437196 0.0026264671 -0.0483831800 -0.0326633094 -0.0429522474 0.0261740622 -0.0223361086 0.0109812300 0.0498772672 -0.0166768733 0.0423841949 0.0060968644 0.0030109042 -0.0083598447 -0.0364060102 -0.0493553454 0.0049965945 0.0013639202 0.0007729858 -0.0021837416 0.0525205967 0.0677228354 -0.0308028866 -0.0051102281 -0.0083105227 0.0121059636 -0.0091559688 0.0069953924 0.0100096519 Gradient of iOther State 0.0046348218 -0.0082775844 -0.0757519850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0026557278 -0.0001982687 -0.0076865270 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0327796158 -0.0240868575 -0.0056216820 0.0110393813 0.0206771539 0.0284427145 -0.0368304036 0.0047919224 -0.0159355413 0.0471021151 -0.0187599117 -0.0864922859 -0.0080751678 -0.0035486864 0.0102992623 0.0349326716 0.0069730434 -0.0138035846 -0.0067075353 -0.0035203888 0.0090905463 -0.0982867932 0.0344599325 0.1819894132 0.0077005687 0.0027302094 -0.0068922933 0.0143664534 -0.0112405639 -0.0176380371 Gradient of iVec State. 0.0024314802 -0.0036780066 -0.0736981284 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016114504 0.0010984756 -0.0085457653 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0030386436 0.0208568620 -0.0029952149 -0.0373437987 -0.0119861555 -0.0145095329 -0.0106563414 -0.0175441861 -0.0049543113 0.0969793823 -0.0354367850 -0.0441080910 -0.0019783034 -0.0005377822 0.0019394176 -0.0014733386 -0.0423823021 -0.0088069901 -0.0053436151 -0.0027474030 0.0069068047 -0.0457661964 0.1021827679 0.1511865266 0.0025903406 -0.0055803133 0.0052136703 0.0052104846 -0.0042451716 -0.0076283852 The angle between DerCp and UGrDif has cos= 0.761 and it is: 0.706 rad or : 40.46 degrees. The length**2 of DerCp is:0.0307 and GrDif is:0.0271 But the length of DerCp is:0.1753 and GrDif is:0.1647 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1753) and UGrDif(L=0.1647) is 40.46 degs Angle of Force (L=0.2415) and UGrDif(L=0.1647) is 76.69 degs Angle of Force (L=0.2415) and DerCp (L=0.1753) is 61.24 degs Projected Gradient of iVec State. 0.0023489662 -0.0071897441 -0.0731874677 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008619287 0.0001903231 -0.0085528909 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0063596839 -0.0284205956 -0.0112522768 -0.0176780511 0.0125717059 0.0060806209 -0.0623095925 -0.0045183895 -0.0344242013 0.0603546746 -0.0284819334 -0.0441245469 0.0000373976 0.0004778657 0.0002636992 0.0324549714 -0.0155029844 0.0347314317 0.0002231464 0.0007837457 -0.0021393278 -0.0077477589 0.0806418870 0.1202680469 0.0036804542 -0.0109589361 0.0104050518 -0.0041425954 0.0004070556 0.0019318611 Projected Ivec Gradient: RMS= 0.01876 MAX= 0.12027 Leave Link 1003 at Tue Nov 17 18:40:19 2009, MaxMem= 104857600 cpu: 80.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.151186527 RMS 0.022043751 Leave Link 716 at Tue Nov 17 18:40:19 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 18:40:20 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= 84.883322665 ECS= 2.097906904 EG= 0.212101492 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.193331061 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 118.4777528954 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:40:22 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 Tue Nov 17 18:40:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:40:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:40:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.206459334991422 DIIS: error= 4.92D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.206459334991422 IErMin= 1 ErrMin= 4.92D-03 ErrMax= 4.92D-03 EMaxC= 1.00D-01 BMatC= 5.47D-04 BMatP= 5.47D-04 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=1.73D-03 MaxDP=1.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.204075631148299 Delta-E= -0.002383703843 Rises=F Damp=F DIIS: error= 2.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.204075631148299 IErMin= 2 ErrMin= 2.41D-03 ErrMax= 2.41D-03 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 5.47D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 Coeff-Com: -0.645D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.630D+00 0.163D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.43D-03 MaxDP=1.08D-02 DE=-2.38D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.203343192483544 Delta-E= -0.000732438665 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.203343192483544 IErMin= 3 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 5.60D-06 BMatP= 1.07D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.255D+00-0.803D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D+00-0.799D+00 0.155D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.66D-04 MaxDP=3.50D-03 DE=-7.32D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.203286502944067 Delta-E= -0.000056689539 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.203286502944067 IErMin= 4 ErrMin= 9.15D-05 ErrMax= 9.15D-05 EMaxC= 1.00D-01 BMatC= 6.28D-07 BMatP= 5.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-01 0.333D+00-0.811D+00 0.158D+01 Coeff: -0.993D-01 0.333D+00-0.811D+00 0.158D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=9.56D-04 DE=-5.67D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.203277182418361 Delta-E= -0.000009320526 Rises=F Damp=F DIIS: error= 5.26D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.203277182418361 IErMin= 5 ErrMin= 5.26D-05 ErrMax= 5.26D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 6.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-02 0.113D-01 0.908D-01-0.961D+00 0.187D+01 Coeff: -0.834D-02 0.113D-01 0.908D-01-0.961D+00 0.187D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=8.36D-04 DE=-9.32D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.203273387412651 Delta-E= -0.000003795006 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.203273387412651 IErMin= 6 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-01-0.638D-01 0.795D-01 0.421D+00-0.145D+01 0.199D+01 Coeff: 0.221D-01-0.638D-01 0.795D-01 0.421D+00-0.145D+01 0.199D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=7.98D-05 MaxDP=4.45D-04 DE=-3.80D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.203272715436029 Delta-E= -0.000000671977 Rises=F Damp=F DIIS: error= 4.54D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.203272715436029 IErMin= 7 ErrMin= 4.54D-06 ErrMax= 4.54D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 3.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.868D-02 0.260D-01-0.405D-01-0.101D+00 0.461D+00-0.876D+00 Coeff-Com: 0.154D+01 Coeff: -0.868D-02 0.260D-01-0.405D-01-0.101D+00 0.461D+00-0.876D+00 Coeff: 0.154D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=8.22D-05 DE=-6.72D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.203272681565437 Delta-E= -0.000000033871 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.203272681565437 IErMin= 8 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-02-0.938D-02 0.139D-01 0.399D-01-0.171D+00 0.326D+00 Coeff-Com: -0.746D+00 0.154D+01 Coeff: 0.317D-02-0.938D-02 0.139D-01 0.399D-01-0.171D+00 0.326D+00 Coeff: -0.746D+00 0.154D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=1.66D-05 DE=-3.39D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.203272679260394 Delta-E= -0.000000002305 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.203272679260394 IErMin= 9 ErrMin= 4.91D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-02 0.405D-02-0.593D-02-0.184D-01 0.780D-01-0.147D+00 Coeff-Com: 0.336D+00-0.877D+00 0.163D+01 Coeff: -0.136D-02 0.405D-02-0.593D-02-0.184D-01 0.780D-01-0.147D+00 Coeff: 0.336D+00-0.877D+00 0.163D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=4.83D-06 DE=-2.31D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.203272679084236 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.203272679084236 IErMin=10 ErrMin= 8.83D-08 ErrMax= 8.83D-08 EMaxC= 1.00D-01 BMatC= 8.94D-13 BMatP= 1.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-03-0.187D-02 0.283D-02 0.771D-02-0.341D-01 0.642D-01 Coeff-Com: -0.147D+00 0.396D+00-0.877D+00 0.159D+01 Coeff: 0.627D-03-0.187D-02 0.283D-02 0.771D-02-0.341D-01 0.642D-01 Coeff: -0.147D+00 0.396D+00-0.877D+00 0.159D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.33D-06 DE=-1.76D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.203272679075482 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.203272679075482 IErMin=11 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 7.08D-14 BMatP= 8.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03 0.807D-03-0.121D-02-0.352D-02 0.154D-01-0.290D-01 Coeff-Com: 0.666D-01-0.182D+00 0.419D+00-0.937D+00 0.165D+01 Coeff: -0.270D-03 0.807D-03-0.121D-02-0.352D-02 0.154D-01-0.290D-01 Coeff: 0.666D-01-0.182D+00 0.419D+00-0.937D+00 0.165D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.80D-08 MaxDP=3.79D-07 DE=-8.75D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.203272679074757 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.203272679074757 IErMin=12 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 7.40D-15 BMatP= 7.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-04-0.296D-03 0.450D-03 0.121D-02-0.540D-02 0.102D-01 Coeff-Com: -0.231D-01 0.625D-01-0.144D+00 0.333D+00-0.814D+00 0.158D+01 Coeff: 0.987D-04-0.296D-03 0.450D-03 0.121D-02-0.540D-02 0.102D-01 Coeff: -0.231D-01 0.625D-01-0.144D+00 0.333D+00-0.814D+00 0.158D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=1.16D-07 DE=-7.25D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.203272679074715 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.82D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.203272679074715 IErMin=13 ErrMin= 3.82D-09 ErrMax= 3.82D-09 EMaxC= 1.00D-01 BMatC= 8.14D-16 BMatP= 7.40D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-05 0.180D-04-0.251D-04-0.108D-03 0.408D-03-0.727D-03 Coeff-Com: 0.152D-02-0.387D-02 0.859D-02-0.215D-01 0.117D+00-0.573D+00 Coeff-Com: 0.147D+01 Coeff: -0.608D-05 0.180D-04-0.251D-04-0.108D-03 0.408D-03-0.727D-03 Coeff: 0.152D-02-0.387D-02 0.859D-02-0.215D-01 0.117D+00-0.573D+00 Coeff: 0.147D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=6.40D-09 MaxDP=3.54D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.40D-09 MaxDP=3.54D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.203272679075 A.U. after 14 cycles Convg = 0.6396D-08 -V/T = 1.0041 KE=-4.927818027826D+01 PE=-1.669453687110D+02 EE= 9.794906877289D+01 Leave Link 502 at Tue Nov 17 18:40:23 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 Tue Nov 17 18:40:23 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: 0.203272679075 ONIOM: gridpoint 2 method: high system: model energy: -230.501531795510 ONIOM: gridpoint 3 method: low system: real energy: 0.156882273929 ONIOM: extrapolated energy = -230.547922200656 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=0.1759) and UGrDif(L=0.1650) is 40.17 degs Angle of Force (L=0.2230) and UGrDif(L=0.1650) is 74.07 degs Angle of Force (L=0.2230) and DerCp (L=0.1759) is 59.01 degs Conical Intersection: SCoef= 1.35486588 EDif= -0.11174777 (' Scaled Projected Gradient of iVec State. ') -0.0003723813 -0.0006870106 -0.0510696647 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003217068 0.0014071524 -0.0070009292 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0526436866 0.0341647363 -0.0099123772 -0.0820898014 -0.0317185394 -0.0513247974 -0.0245338576 -0.0345361252 -0.0180182716 0.1279238600 -0.0506961911 0.0110710719 0.0078329569 0.0043262177 -0.0105030991 -0.0173787222 -0.0816961618 0.0381272400 0.0016015362 0.0015380475 -0.0043367102 0.0577881434 0.1701104682 0.0628848118 -0.0030521874 -0.0213969206 0.0257989947 -0.0153975667 0.0091843266 0.0142837310 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 18:40:23 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 0.000372381 0.000687011 0.051069665 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 -0.000321707 -0.001407152 0.007000929 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.052643687 -0.034164736 0.009912377 32 6 0.082089801 0.031718539 0.051324797 33 6 0.024533858 0.034536125 0.018018272 34 6 -0.127923860 0.050696191 -0.011071072 35 1 -0.007832957 -0.004326218 0.010503099 36 6 0.017378722 0.081696162 -0.038127240 37 1 -0.001601536 -0.001538048 0.004336710 38 6 -0.057788143 -0.170110468 -0.062884812 39 1 0.003052187 0.021396921 -0.025798995 40 1 0.015397567 -0.009184327 -0.014283731 ------------------------------------------------------------------- Cartesian Forces: Max 0.170110468 RMS 0.026581012 Leave Link 716 at Tue Nov 17 18:40:23 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114101311 RMS 0.014415553 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 --- -0.72833 0.00285 0.00411 0.00522 0.00526 Eigenvalues --- 0.00541 0.00616 0.00818 0.00892 0.01087 Eigenvalues --- 0.01763 0.01828 0.01873 0.01984 0.02100 Eigenvalues --- 0.02158 0.02314 0.02564 0.03109 0.03551 Eigenvalues --- 0.03638 0.03683 0.03705 0.03832 0.04221 Eigenvalues --- 0.04660 0.04808 0.04864 0.04920 0.04958 Eigenvalues --- 0.04975 0.04984 0.05005 0.05260 0.05703 Eigenvalues --- 0.06341 0.06641 0.06931 0.07879 0.08259 Eigenvalues --- 0.08263 0.08279 0.08292 0.08466 0.08466 Eigenvalues --- 0.08542 0.08548 0.09252 0.09454 0.10917 Eigenvalues --- 0.11567 0.11922 0.12138 0.12171 0.12206 Eigenvalues --- 0.12252 0.12316 0.12542 0.13632 0.14172 Eigenvalues --- 0.15018 0.15425 0.15581 0.15976 0.15988 Eigenvalues --- 0.16026 0.16803 0.19391 0.20201 0.20708 Eigenvalues --- 0.21908 0.21927 0.21932 0.21966 0.23141 Eigenvalues --- 0.23967 0.29778 0.29859 0.29937 0.30328 Eigenvalues --- 0.30400 0.30576 0.30638 0.30665 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 --- 0.35014 0.36466 0.36481 0.36488 0.36489 Eigenvalues --- 0.40350 0.41716 0.44623 0.450891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -7.28D-01 should be greater than 0.000000 Eigenvector: R40 R33 R34 A78 D106 1 0.48992 0.35879 0.30635 0.27136 -0.20048 D115 D108 D111 D15 D11 1 0.19442 -0.18758 -0.17629 0.15584 0.15008 Angle between quadratic step and forces= 59.60 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.009 Iteration 1 RMS(Cart)= 0.03149402 RMS(Int)= 0.00070394 Iteration 2 RMS(Cart)= 0.00076830 RMS(Int)= 0.00016258 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00016258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 0.00006 0.00000 0.00002 0.00002 2.12407 R2 2.12542 -0.00003 0.00000 -0.00001 -0.00001 2.12541 R3 2.87735 -0.00103 0.00000 -0.00068 -0.00070 2.87665 R4 3.23075 -0.05042 0.00000 -0.04497 -0.04495 3.18580 R5 2.12063 -0.00003 0.00000 -0.00001 -0.00001 2.12062 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.87001 0.00136 0.00000 0.00041 0.00039 2.87040 R8 2.12102 -0.00002 0.00000 -0.00001 -0.00001 2.12101 R9 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R10 2.86560 0.00389 0.00000 0.00108 0.00104 2.86663 R11 2.12535 0.00002 0.00000 0.00001 0.00001 2.12536 R12 2.11989 0.00003 0.00000 0.00001 0.00001 2.11991 R13 2.86621 0.00187 0.00000 0.00065 0.00063 2.86684 R14 2.11929 0.00002 0.00000 0.00001 0.00001 2.11930 R15 2.12002 -0.00008 0.00000 -0.00003 -0.00003 2.11998 R16 2.87213 0.00438 0.00000 0.00145 0.00141 2.87355 R17 2.11926 -0.00002 0.00000 -0.00001 -0.00001 2.11924 R18 2.12008 0.00008 0.00000 0.00004 0.00004 2.12012 R19 2.86643 0.00196 0.00000 0.00103 0.00104 2.86748 R20 2.12534 -0.00003 0.00000 -0.00001 -0.00001 2.12533 R21 2.11987 -0.00004 0.00000 -0.00002 -0.00002 2.11985 R22 2.86560 0.00358 0.00000 0.00110 0.00107 2.86667 R23 2.11955 0.00001 0.00000 0.00000 0.00000 2.11955 R24 2.12104 0.00004 0.00000 0.00001 0.00001 2.12106 R25 2.87044 0.00181 0.00000 0.00102 0.00103 2.87148 R26 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R27 2.12123 0.00001 0.00000 0.00000 0.00000 2.12123 R28 2.87756 -0.00123 0.00000 -0.00037 -0.00035 2.87720 R29 2.12542 0.00002 0.00000 0.00001 0.00001 2.12543 R30 2.12400 -0.00004 0.00000 -0.00002 -0.00002 2.12399 R31 2.78469 -0.00146 0.00000 -0.00007 -0.00004 2.78466 R32 2.64829 -0.01454 0.00000 -0.00221 -0.00212 2.64616 R33 2.66351 0.03358 0.00000 0.02273 0.02266 2.68616 R34 2.66325 0.11103 0.00000 0.04101 0.04115 2.70440 R35 2.03311 -0.00048 0.00000 -0.00013 -0.00013 2.03298 R36 2.65201 0.06665 0.00000 0.02154 0.02142 2.67343 R37 2.03340 0.00014 0.00000 0.00007 0.00007 2.03348 R38 3.21047 -0.07239 0.00000 -0.06304 -0.06281 3.14766 R39 2.03223 -0.00430 0.00000 -0.00119 -0.00119 2.03103 R40 2.68626 0.11410 0.00000 0.05307 0.05285 2.73911 R41 2.03244 -0.00289 0.00000 -0.00091 -0.00091 2.03152 A1 1.86895 -0.00089 0.00000 0.00186 0.00184 1.87078 A2 1.89987 0.00365 0.00000 0.00080 0.00080 1.90067 A3 1.94332 0.00338 0.00000 0.00016 0.00020 1.94353 A4 1.89601 0.00089 0.00000 0.00485 0.00491 1.90093 A5 1.49306 0.00321 0.00000 0.00519 0.00524 1.49830 A6 2.28123 -0.00946 0.00000 -0.00857 -0.00874 2.27249 A7 1.90087 0.00131 0.00000 -0.00202 -0.00206 1.89881 A8 1.88349 0.00045 0.00000 0.00342 0.00350 1.88699 A9 1.98499 -0.00301 0.00000 -0.00337 -0.00347 1.98152 A10 1.87105 -0.00044 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-1.17971 -0.00005 0.00000 -0.00701 -0.00702 -1.18674 D81 0.95232 -0.00318 0.00000 -0.01338 -0.01336 0.93896 D82 0.93575 -0.00026 0.00000 -0.00736 -0.00736 0.92839 D83 2.96361 0.00152 0.00000 -0.00384 -0.00386 2.95975 D84 -1.18755 -0.00162 0.00000 -0.01020 -0.01019 -1.19774 D85 -1.09026 -0.00130 0.00000 -0.00919 -0.00918 -1.09945 D86 0.93759 0.00049 0.00000 -0.00567 -0.00568 0.93191 D87 3.06962 -0.00265 0.00000 -0.01203 -0.01202 3.05761 D88 1.13711 -0.00088 0.00000 0.00543 0.00530 1.14242 D89 -1.91507 0.00575 0.00000 0.03227 0.03238 -1.88269 D90 -0.97404 -0.00188 0.00000 0.00227 0.00214 -0.97190 D91 2.25696 0.00475 0.00000 0.02911 0.02922 2.28618 D92 -3.02723 -0.00423 0.00000 -0.00153 -0.00164 -3.02887 D93 0.20377 0.00240 0.00000 0.02531 0.02544 0.22921 D94 -2.99521 -0.00712 0.00000 0.01180 0.01147 -2.98374 D95 0.08580 -0.00674 0.00000 0.00929 0.00892 0.09472 D96 0.05927 -0.01191 0.00000 -0.01326 -0.01353 0.04574 D97 3.14028 -0.01153 0.00000 -0.01578 -0.01608 3.12420 D98 3.02308 -0.00474 0.00000 0.00496 0.00479 3.02787 D99 -0.08819 -0.00257 0.00000 -0.00824 -0.00831 -0.09650 D100 -0.03136 -0.00023 0.00000 0.03008 0.02984 -0.00151 D101 3.14056 0.00193 0.00000 0.01688 0.01675 -3.12588 D102 -0.53363 -0.02107 0.00000 -0.03081 -0.03086 -0.56448 D103 2.98807 -0.02090 0.00000 -0.10401 -0.10471 2.88337 D104 2.66861 -0.02144 0.00000 -0.02819 -0.02820 2.64041 D105 -0.09288 -0.02127 0.00000 -0.10140 -0.10205 -0.19493 D106 0.61753 0.00465 0.00000 -0.02876 -0.02875 0.58879 D107 -2.44823 0.00768 0.00000 0.00623 0.00617 -2.44206 D108 -2.55432 0.00246 0.00000 -0.01564 -0.01571 -2.57003 D109 0.66310 0.00548 0.00000 0.01935 0.01921 0.68232 D110 2.78171 0.00750 0.00000 0.04954 0.04969 2.83140 D111 0.92146 0.00220 0.00000 0.02876 0.02889 0.95035 D112 -0.74111 0.01270 0.00000 0.12982 0.12930 -0.61181 D113 -2.60135 0.00741 0.00000 0.10904 0.10850 -2.49285 D114 -2.63458 -0.01448 0.00000 -0.02021 -0.02021 -2.65479 D115 -0.96089 -0.00598 0.00000 -0.00252 -0.00269 -0.96357 D116 0.43114 -0.01756 0.00000 -0.05537 -0.05538 0.37575 D117 2.10483 -0.00906 0.00000 -0.03768 -0.03786 2.06697 Item Value Threshold Converged? Maximum Force 0.114101 0.000450 NO RMS Force 0.014416 0.000300 NO Maximum Displacement 0.225538 0.001800 NO RMS Displacement 0.031532 0.001200 NO Predicted change in Energy=-3.346348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 18:40:24 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 -0.430126 1.528335 1.752216 2 1 0 -0.528548 0.451945 1.443832 3 1 0 -1.383966 1.812540 2.276059 4 6 0 -0.277768 2.386814 0.504391 5 1 0 -0.387602 3.465860 0.792304 6 1 0 -1.121958 2.141177 -0.193486 7 6 0 1.047181 2.187166 -0.211049 8 1 0 1.441058 1.160156 0.012272 9 1 0 0.887579 2.247501 -1.319607 10 6 0 2.075375 3.222341 0.204149 11 1 0 2.119420 3.255067 1.327500 12 1 0 1.741271 4.237053 -0.138173 13 6 0 3.459681 2.936828 -0.346908 14 1 0 3.558573 3.412742 -1.357577 15 1 0 3.600307 1.833192 -0.490963 16 6 0 4.555103 3.468166 0.564138 17 1 0 5.485869 3.633736 -0.039123 18 1 0 4.248374 4.467602 0.971260 19 6 0 4.861680 2.509191 1.699431 20 1 0 3.931080 1.937398 1.967634 21 1 0 5.618598 1.756415 1.354773 22 6 0 5.379289 3.207866 2.942476 23 1 0 6.384525 3.654179 2.722622 24 1 0 4.691991 4.054415 3.208547 25 6 0 5.492809 2.259735 4.124465 26 1 0 5.628672 1.209587 3.752936 27 1 0 6.404517 2.520971 4.724936 28 6 0 4.288776 2.304056 5.055324 29 1 0 4.416325 1.520698 5.852253 30 1 0 4.268898 3.301973 5.572105 31 6 0 3.025264 2.084693 4.329482 32 6 0 2.747442 0.857984 3.714009 33 6 0 2.108422 3.148158 4.108162 34 6 0 1.609982 0.727029 2.855458 35 1 0 3.423566 0.031020 3.841879 36 6 0 0.967944 2.954727 3.293721 37 1 0 2.291445 4.111909 4.550443 38 6 0 0.299031 1.669137 3.265687 39 1 0 1.493634 -0.109509 2.190768 40 1 0 0.660122 3.732625 2.618577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124012 0.000000 3 H 1.124720 1.809851 0.000000 4 C 1.522256 2.165446 2.166166 0.000000 5 H 2.162692 3.086751 2.434695 1.122184 0.000000 6 H 2.154057 2.426200 2.505056 1.122509 1.807165 7 C 2.543797 2.869241 3.498075 1.518948 2.168035 8 H 2.581528 2.535798 3.678464 2.168232 3.044456 9 H 3.419011 3.586925 4.275269 2.168965 2.751482 10 C 3.397602 3.999040 4.271697 2.515061 2.543911 11 H 3.108403 3.857817 3.905683 2.679156 2.572163 12 H 3.952934 4.688481 4.633993 2.812968 2.447984 13 C 4.639048 5.028654 5.621824 3.872435 4.047130 14 H 5.397362 5.772240 6.339767 4.385996 4.494118 15 H 4.622680 4.764317 5.700861 4.041867 4.496197 16 C 5.479687 5.976199 6.398774 4.952729 4.947968 17 H 6.529977 6.963918 7.474721 5.921970 5.934400 18 H 5.580102 6.258419 6.362005 5.003359 4.746344 19 C 5.382199 5.775132 6.310778 5.277975 5.412305 20 H 4.385642 4.729611 5.325451 4.478555 4.729546 21 H 6.066056 6.284662 7.063131 5.990633 6.270008 22 C 6.163346 6.689063 6.937771 6.214553 6.160099 23 H 7.204191 7.725295 7.996281 7.135328 7.044380 24 H 5.893900 6.583771 6.543149 5.898462 5.655695 25 C 6.422124 6.834518 7.134888 6.813270 6.865658 26 H 6.388546 6.619467 7.191788 6.842875 7.074720 27 H 7.518958 7.944426 8.195080 7.904677 7.905143 28 C 5.812082 6.299190 6.336079 6.447570 6.433633 29 H 6.348106 6.710304 6.820389 7.168284 7.243235 30 H 6.310164 6.941239 6.710977 6.869601 6.675054 31 C 4.346442 4.860291 4.871542 5.062866 5.105575 32 C 3.794067 4.006330 4.477433 4.668068 5.016560 33 C 3.823420 4.617557 4.163803 4.388703 4.162449 34 C 2.453829 2.577144 3.236937 3.441802 3.968392 35 H 4.632449 4.641876 5.360780 5.512573 5.968502 36 C 2.522980 3.453331 2.805656 3.107198 2.890648 37 H 4.681013 5.567650 4.895771 5.093854 4.660288 38 C 1.685850 2.342136 1.957653 2.910758 3.133257 39 H 2.564316 2.227637 3.461521 3.494762 4.275279 40 H 2.607319 3.681823 2.825304 2.675934 2.122301 6 7 8 9 10 6 H 0.000000 7 C 2.169698 0.000000 8 H 2.752052 1.122391 0.000000 9 H 2.306013 1.121612 1.806256 0.000000 10 C 3.398525 1.516957 2.166052 2.164025 0.000000 11 H 3.749757 2.158064 2.564888 3.088656 1.124691 12 H 3.548780 2.165435 3.095167 2.466352 1.121807 13 C 4.652743 2.529942 2.713008 2.834965 1.517064 14 H 4.987921 3.020538 3.381494 2.914350 2.162201 15 H 4.741638 2.592701 2.317019 2.866565 2.176771 16 C 5.879108 3.814104 3.915194 4.299912 2.517751 17 H 6.776056 4.671624 4.741491 4.970468 3.443820 18 H 5.967357 4.104373 4.442958 4.633774 2.619362 19 C 6.286692 4.278321 4.045622 4.997654 3.241596 20 H 5.499560 3.622971 3.260024 4.490547 2.864367 21 H 6.926777 4.851309 4.428281 5.456740 4.003411 22 C 7.296458 5.454695 5.318728 6.266028 4.291211 23 H 8.193909 6.264646 6.164740 6.966690 5.009787 24 H 7.002593 5.335250 5.400136 6.184065 4.070066 25 C 7.900247 6.210117 5.876725 7.130653 5.289078 26 H 7.874841 6.136685 5.615258 7.020393 5.410267 27 H 8.999052 7.292216 6.978320 8.188278 6.298484 28 C 7.540065 6.185166 5.903421 7.225723 5.410757 29 H 8.222441 6.968425 6.564113 8.025950 6.346394 30 H 7.978147 6.713205 6.595135 7.748608 5.799383 31 C 6.136765 4.953759 4.690712 6.042219 4.383481 32 C 5.646889 4.479251 3.937106 5.543207 4.284971 33 C 5.472983 4.550310 4.601504 5.635807 3.904858 34 C 4.331209 3.442704 2.880944 4.501652 3.670506 35 H 6.434183 5.169371 4.457709 6.163193 5.023468 36 C 4.146102 3.588710 3.769911 4.667914 3.292943 37 H 6.167655 5.284376 5.480054 6.316988 4.441654 38 C 3.769338 3.593853 3.485398 4.658950 3.865341 39 H 4.194231 3.353023 2.522034 4.271479 3.922538 40 H 3.690015 3.247312 3.744366 4.215047 2.844783 11 12 13 14 15 11 H 0.000000 12 H 1.804298 0.000000 13 C 2.168229 2.164969 0.000000 14 H 3.050518 2.338594 1.121483 0.000000 15 H 2.742546 3.059252 1.121847 1.802148 0.000000 16 C 2.561383 3.000346 1.520616 2.165440 2.167490 17 H 3.652948 3.794182 2.164682 2.345555 2.646027 18 H 2.475802 2.751284 2.168610 2.648024 3.081915 19 C 2.866122 4.012387 2.517137 3.443805 2.616460 20 H 2.329836 3.810263 2.564797 3.656833 2.482936 21 H 3.806698 4.839020 2.991657 3.787343 2.736080 22 C 3.638285 4.876966 3.818167 4.674123 4.104023 23 H 4.505195 5.484861 4.300153 4.969137 4.625472 24 H 3.285638 4.465495 3.925410 4.748249 4.451065 25 C 4.493713 6.012812 4.958351 5.926506 5.006564 26 H 4.730918 6.278389 4.949404 5.937722 4.744874 27 H 5.517565 6.952743 5.879506 6.774335 5.961731 28 C 4.416695 6.099071 5.501991 6.548868 5.608654 29 H 5.362574 7.100684 6.430411 7.503147 6.403119 30 H 4.758060 6.314313 5.985222 6.966873 6.274164 31 C 3.346972 5.122620 4.773204 5.864364 4.861133 32 C 3.440326 5.222049 4.617351 5.736350 4.400023 33 C 2.782738 4.399074 4.660280 5.661028 5.010669 34 C 2.997525 4.615120 4.308103 5.362809 4.047657 35 H 4.291547 6.030061 5.098133 6.203919 4.696017 36 C 2.298287 3.744367 4.411717 5.343753 4.744576 37 H 3.339331 4.722443 5.170071 6.082692 5.685195 38 C 3.096055 4.501168 4.964634 5.919404 5.003774 39 H 3.529477 4.937397 4.425529 5.409341 3.924772 40 H 2.006113 3.003830 4.155108 4.930835 4.682069 16 17 18 19 20 16 C 0.000000 17 H 1.121456 0.000000 18 H 1.121919 1.802110 0.000000 19 C 1.517403 2.162587 2.177556 0.000000 20 H 2.168515 3.053196 2.737767 1.124676 0.000000 21 H 2.164767 2.341985 3.061883 1.121778 1.804458 22 C 2.530519 3.013744 2.598383 1.516979 2.159100 23 H 2.835567 2.904348 2.879595 2.162632 3.088161 24 H 2.712070 3.369655 2.317968 2.166551 2.569165 25 C 3.874988 4.384449 4.045491 2.518202 2.682316 26 H 4.052427 4.502955 4.500845 2.548358 2.568819 27 H 4.650780 4.977793 4.746410 3.396199 3.749822 28 C 4.647239 5.399488 4.621920 3.410618 3.129890 29 H 5.637025 6.349580 5.704082 4.292015 3.936924 30 H 5.018891 5.751258 4.746250 3.997186 3.868902 31 C 4.293276 5.247744 4.295568 3.235705 2.533875 32 C 4.472402 5.412004 4.775439 3.354849 2.369802 33 C 4.318420 5.370559 4.020010 3.713582 3.061026 34 C 4.630088 5.643584 4.950071 3.884075 2.764185 35 H 4.882410 5.682854 5.348272 3.577651 2.721147 36 C 4.536733 5.655135 4.294629 4.231009 3.402005 37 H 4.629166 5.612228 4.094709 4.159697 3.753372 38 C 5.352478 6.456370 5.356595 4.896592 3.866353 39 H 4.981794 5.909503 5.479574 4.294500 3.190730 40 H 4.411522 5.510080 4.016142 4.471544 3.787576 21 22 23 24 25 21 H 0.000000 22 C 2.164434 0.000000 23 H 2.461537 1.121620 0.000000 24 H 3.094492 1.122416 1.805819 0.000000 25 C 2.817862 1.519519 2.169054 2.168200 0.000000 26 H 2.459737 2.170750 2.758422 3.044138 1.122187 27 H 3.544039 2.167967 2.300831 2.753839 1.122506 28 C 3.970191 2.543662 3.414161 2.576222 1.522550 29 H 4.661368 3.498663 4.268507 3.672179 2.165698 30 H 4.690024 2.856007 3.566438 2.516264 2.163303 31 C 3.960055 2.954105 4.041029 2.813233 2.482227 32 C 3.823181 3.611624 4.693606 3.775439 3.109730 33 C 4.673268 3.472889 4.523365 2.881915 3.499091 34 C 4.402351 4.513291 5.601974 4.549170 4.363017 35 H 3.739097 3.837464 4.811164 4.265878 3.054307 36 C 5.179194 4.432541 5.491333 3.883954 4.652694 37 H 5.179826 3.596892 4.505968 2.750747 3.723001 38 C 5.653053 5.318005 6.424060 4.999091 5.297324 39 H 4.603899 5.164141 6.194274 5.348235 5.034471 40 H 5.485352 4.759287 5.725886 4.087491 5.271809 26 27 28 29 30 26 H 0.000000 27 H 1.807332 0.000000 28 C 2.165503 2.152340 0.000000 29 H 2.444118 2.494854 1.124730 0.000000 30 H 3.088114 2.426629 1.123965 1.809188 0.000000 31 C 2.806412 3.430171 1.473577 2.138217 2.138343 32 C 2.902866 4.142668 2.503190 2.792212 3.426432 33 C 4.034403 4.385225 2.522610 3.319171 2.614277 34 C 4.145866 5.449839 3.808196 4.181657 4.591334 35 H 2.501884 3.983179 2.718038 2.691898 3.795708 36 C 4.997878 5.638515 3.815042 4.527015 4.025906 37 H 4.494060 4.413489 2.740905 3.595024 2.368567 38 C 5.371562 6.334981 4.418595 4.864614 4.872942 39 H 4.612908 6.120311 4.673734 4.960461 5.547409 40 H 5.686738 6.237221 4.598442 5.427555 4.683167 31 32 33 34 35 31 C 0.000000 32 C 1.400288 0.000000 33 C 1.421457 2.410104 0.000000 34 C 2.453369 1.431109 2.771205 0.000000 35 H 2.148016 1.075808 3.393679 2.178655 0.000000 36 C 2.462180 2.782012 1.414716 2.359434 3.857281 37 H 2.167237 3.390514 1.076069 3.846398 4.293880 38 C 2.955790 2.617953 2.484183 1.665668 3.574653 39 H 3.425567 2.197348 3.829721 1.074777 2.543728 40 H 3.352130 3.717585 2.158249 3.161005 4.778594 36 37 38 39 40 36 C 0.000000 37 H 2.161036 0.000000 38 C 1.449473 3.404034 0.000000 39 H 3.298848 4.901524 2.397105 0.000000 40 H 1.075034 2.556791 2.192515 3.954713 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): 0.7084350 0.4689444 0.3255352 Leave Link 202 at Tue Nov 17 18:40:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 18:40:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 554.373380427 ECS= 6.285101402 EG= 0.720550498 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 561.379032327 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 648.8188838360 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:40:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 18:40:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:40:26 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 Tue Nov 17 18:40:26 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= 0.156749763146081 DIIS: error= 4.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.156749763146081 IErMin= 1 ErrMin= 4.28D-03 ErrMax= 4.28D-03 EMaxC= 1.00D-01 BMatC= 7.16D-04 BMatP= 7.16D-04 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.28D-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=6.43D-04 MaxDP=1.20D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.153886980278685 Delta-E= -0.002862782867 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.153886980278685 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 7.16D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.531D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.520D+00 0.152D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.84D-04 MaxDP=1.02D-02 DE=-2.86D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.153097790708330 Delta-E= -0.000789189570 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.153097790708330 IErMin= 3 ErrMin= 5.43D-04 ErrMax= 5.43D-04 EMaxC= 1.00D-01 BMatC= 9.31D-06 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 Coeff-Com: 0.192D+00-0.723D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.191D+00-0.719D+00 0.153D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.13D-04 MaxDP=4.33D-03 DE=-7.89D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.152990049455525 Delta-E= -0.000107741253 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.152990049455525 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 9.31D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.220D-02 0.599D-01-0.460D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.220D-02 0.598D-01-0.459D+00 0.140D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.59D-03 DE=-1.08D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.152961346321035 Delta-E= -0.000028703134 Rises=F Damp=F DIIS: error= 9.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.152961346321035 IErMin= 5 ErrMin= 9.39D-05 ErrMax= 9.39D-05 EMaxC= 1.00D-01 BMatC= 7.74D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01 0.111D+00-0.826D-01-0.908D+00 0.191D+01 Coeff: -0.342D-01 0.111D+00-0.826D-01-0.908D+00 0.191D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.64D-03 DE=-2.87D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.152945640270104 Delta-E= -0.000015706051 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.152945640270104 IErMin= 6 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 7.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-02-0.247D-01 0.789D-01-0.662D-01-0.488D+00 0.149D+01 Coeff: 0.625D-02-0.247D-01 0.789D-01-0.662D-01-0.488D+00 0.149D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=8.67D-04 DE=-1.57D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.152942046429303 Delta-E= -0.000003593841 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.152942046429303 IErMin= 7 ErrMin= 1.60D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 5.15D-08 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.376D-02 0.111D-01 0.554D-02-0.699D-01-0.269D+00 Coeff-Com: 0.132D+01 Coeff: 0.105D-02-0.376D-02 0.111D-01 0.554D-02-0.699D-01-0.269D+00 Coeff: 0.132D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=3.67D-04 DE=-3.59D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.152941472963335 Delta-E= -0.000000573466 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.152941472963335 IErMin= 8 ErrMin= 7.14D-06 ErrMax= 7.14D-06 EMaxC= 1.00D-01 BMatC= 7.12D-09 BMatP= 5.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-03-0.221D-02 0.172D-02 0.125D-01-0.152D-03-0.610D-01 Coeff-Com: -0.195D+00 0.124D+01 Coeff: 0.803D-03-0.221D-02 0.172D-02 0.125D-01-0.152D-03-0.610D-01 Coeff: -0.195D+00 0.124D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=6.52D-06 MaxDP=9.26D-05 DE=-5.73D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.152941419063495 Delta-E= -0.000000053900 Rises=F Damp=F DIIS: error= 2.79D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.152941419063495 IErMin= 9 ErrMin= 2.79D-06 ErrMax= 2.79D-06 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 7.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-04 0.246D-03-0.519D-03 0.324D-03 0.121D-02 0.110D-01 Coeff-Com: -0.263D-02-0.287D+00 0.128D+01 Coeff: -0.970D-04 0.246D-03-0.519D-03 0.324D-03 0.121D-02 0.110D-01 Coeff: -0.263D-02-0.287D+00 0.128D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.95D-05 DE=-5.39D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.152941414464749 Delta-E= -0.000000004599 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.152941414464749 IErMin=10 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 7.56D-11 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-04 0.260D-03-0.617D-03 0.555D-03 0.387D-03-0.350D-02 Coeff-Com: 0.765D-03 0.680D-01-0.527D+00 0.146D+01 Coeff: -0.620D-04 0.260D-03-0.617D-03 0.555D-03 0.387D-03-0.350D-02 Coeff: 0.765D-03 0.680D-01-0.527D+00 0.146D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=8.14D-06 DE=-4.60D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.152941413779672 Delta-E= -0.000000000685 Rises=F Damp=F DIIS: error= 3.65D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.152941413779672 IErMin=11 ErrMin= 3.65D-07 ErrMax= 3.65D-07 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 7.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-05 0.132D-04-0.122D-04 0.157D-03-0.269D-03 0.965D-03 Coeff-Com: -0.848D-03-0.220D-01 0.178D+00-0.738D+00 0.158D+01 Coeff: -0.796D-05 0.132D-04-0.122D-04 0.157D-03-0.269D-03 0.965D-03 Coeff: -0.848D-03-0.220D-01 0.178D+00-0.738D+00 0.158D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.22D-07 MaxDP=3.52D-06 DE=-6.85D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.152941413689632 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.152941413689632 IErMin=12 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 7.15D-13 BMatP= 8.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.962D-05-0.285D-04 0.535D-04-0.687D-04-0.296D-03 Coeff-Com: 0.204D-03 0.659D-02-0.514D-01 0.236D+00-0.696D+00 0.151D+01 Coeff: -0.159D-05 0.962D-05-0.285D-04 0.535D-04-0.687D-04-0.296D-03 Coeff: 0.204D-03 0.659D-02-0.514D-01 0.236D+00-0.696D+00 0.151D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=9.95D-07 DE=-9.00D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.152941413684289 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.28D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.152941413684289 IErMin=13 ErrMin= 4.28D-08 ErrMax= 4.28D-08 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 7.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-05 0.751D-05-0.115D-04-0.348D-05 0.296D-04 0.678D-04 Coeff-Com: -0.138D-04-0.132D-02 0.104D-01-0.462D-01 0.167D+00-0.669D+00 Coeff-Com: 0.154D+01 Coeff: -0.235D-05 0.751D-05-0.115D-04-0.348D-05 0.296D-04 0.678D-04 Coeff: -0.138D-04-0.132D-02 0.104D-01-0.462D-01 0.167D+00-0.669D+00 Coeff: 0.154D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.25D-08 MaxDP=4.08D-07 DE=-5.34D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.152941413681106 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.152941413681106 IErMin=14 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 9.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-06-0.706D-06 0.591D-06 0.128D-05 0.531D-06-0.237D-04 Coeff-Com: -0.171D-04 0.304D-03-0.232D-02 0.958D-02-0.352D-01 0.175D+00 Coeff-Com: -0.683D+00 0.154D+01 Coeff: 0.258D-06-0.706D-06 0.591D-06 0.128D-05 0.531D-06-0.237D-04 Coeff: -0.171D-04 0.304D-03-0.232D-02 0.958D-02-0.352D-01 0.175D+00 Coeff: -0.683D+00 0.154D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=8.06D-09 MaxDP=1.61D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.06D-09 MaxDP=1.61D-07 DE=-3.18D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.152941413681 A.U. after 15 cycles Convg = 0.8063D-08 -V/T = 1.0011 KE=-1.433473059604D+02 PE=-1.094970378179D+03 EE= 5.896517417174D+02 Leave Link 502 at Tue Nov 17 18:40:26 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 Tue Nov 17 18:40:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 18:40:27 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 198.3266453384 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 18:40:27 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 1.853D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 18:40:27 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:40:27 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= -230.908212022434 Leave Link 401 at Tue Nov 17 18:40:28 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 18:40:30 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 -0.000471 CU -0.000819 UV -0.000492 TOTAL -230.514021 ITN= 1 MaxIt= 64 E= -230.5122391420 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5145387638 DE=-2.30D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5151976193 DE=-6.59D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5154373844 DE=-2.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5155737194 DE=-1.36D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5156345654 DE=-6.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5156741614 DE=-3.96D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5156946651 DE=-2.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5157084655 DE=-1.38D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5157165758 DE=-8.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5157215723 DE=-5.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5157245909 DE=-3.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5157264572 DE=-1.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5157276084 DE=-1.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5157283289 DE=-7.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5157287816 DE=-4.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5157290693 DE=-2.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5157292536 DE=-1.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5157293729 DE=-1.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5157294509 DE=-7.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5157295025 DE=-5.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5157295371 DE=-3.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5157295604 DE=-2.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5157295764 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5157295875 DE=-1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5157295952 DE=-7.72D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6144321522 ( 1) 0.8730670 ( 3)-0.2379401 ( 31)-0.1819512 ( 13)-0.1742434 ( 2) 0.1281836 ( 64) 0.1264901 ( 17) 0.1235599 ( 36) 0.0981567 ( 4)-0.0751724 ( 101)-0.0690600 ( 9)-0.0675106 ( 20)-0.0593766 ( 67) 0.0586992 ( 41) 0.0488301 ( 78)-0.0486596 ( 62)-0.0470662 ( 7) 0.0457171 ( 5) 0.0446699 ( 105)-0.0426009 ( 69)-0.0417582 ( 42)-0.0385523 ( 43)-0.0361713 ( 47) 0.0357961 ( 60)-0.0356578 ( 73) 0.0325939 ( 11)-0.0319302 ( 29)-0.0309618 ( 142)-0.0308115 ( 23) 0.0290505 ( 10)-0.0278873 ( 171) 0.0249865 ( 88) 0.0246477 ( 135) 0.0243959 ( 30)-0.0241684 ( 57)-0.0233577 ( 48)-0.0232433 ( 84) 0.0229470 ( 160) 0.0226072 ( 14)-0.0224693 ( 6)-0.0215733 ( 15) 0.0205394 ( 8) 0.0194906 ( 93) 0.0176782 ( 50)-0.0171351 ( 116) 0.0170053 ( 24)-0.0163517 ( 40)-0.0156278 ( 58)-0.0154874 ( 51)-0.0150419 ( 34)-0.0148472 ( ( 2) EIGENVALUE -230.5157296006 ( 4) 0.7688908 ( 5)-0.3205887 ( 6)-0.2451448 ( 7)-0.1778211 ( 20) 0.1543009 ( 24) 0.1417746 ( 22) 0.1279637 ( 47)-0.1259813 ( 21)-0.1201898 ( 19)-0.0954085 ( 49)-0.0888068 ( 37) 0.0854058 ( 45) 0.0813769 ( 1) 0.0778075 ( 71)-0.0713360 ( 70)-0.0699455 ( 16) 0.0686436 ( 9)-0.0666339 ( 106) 0.0644909 ( 52)-0.0598259 ( 113) 0.0572655 ( 76) 0.0571672 ( 137)-0.0558017 ( 99)-0.0543872 ( 25) 0.0530457 ( 3)-0.0513912 ( 44) 0.0505333 ( 58) 0.0489951 ( 2)-0.0478250 ( 26) 0.0465491 ( 61)-0.0450010 ( 13)-0.0409636 ( 18) 0.0404990 ( 39)-0.0398816 ( 72)-0.0391828 ( 103) 0.0363466 ( 56) 0.0351752 ( 112) 0.0345102 ( 108)-0.0328156 ( 17) 0.0307948 ( 35)-0.0304767 ( 36) 0.0303839 ( 166)-0.0289161 ( 125)-0.0277801 ( 154)-0.0263362 ( 150) 0.0255224 ( 63) 0.0243906 ( 123)-0.0232101 ( 31)-0.0229240 ( 124) 0.0225694 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188090D+01 2 0.112783D-02 0.113818D+01 3 -0.241877D-01 -0.259672D-02 0.163543D+01 4 -0.611606D-01 -0.208423D+00 -0.251474D+00 0.917000D+00 5 0.298274D-01 -0.137358D+00 -0.163087D+00 -0.439174D-01 0.314881D+00 6 -0.139154D-01 -0.360182D-01 0.721759D-01 -0.133004D-01 0.448734D-02 6 6 0.113608D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193279D+01 2 -0.112835D-02 0.181836D+01 3 0.241877D-01 0.259575D-02 0.177792D+01 4 0.611607D-01 0.208422D+00 0.251473D+00 0.233605D+00 5 -0.298272D-01 0.137358D+00 0.163088D+00 0.439176D-01 0.172601D+00 6 0.139154D-01 0.360183D-01 -0.721760D-01 0.133003D-01 -0.448694D-02 6 6 0.647263D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190685D+01 2 -0.260384D-06 0.147827D+01 3 -0.774248D-08 -0.483060D-06 0.170667D+01 4 0.412929D-07 -0.591917D-06 -0.446610D-06 0.575302D+00 5 0.100333D-06 -0.131966D-06 0.426751D-06 0.129114D-06 0.243741D+00 6 -0.205869D-07 0.592454D-07 -0.691979D-07 -0.643848D-07 0.199200D-06 6 6 0.891670D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 18:46:02 2009, MaxMem= 104857600 cpu: 331.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 18:46:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 18:46:03 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= -0.0987026 Derivative Coupling -0.0010231137 0.0056098182 0.0002310489 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001528872 0.0015629838 -0.0004981343 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0137531957 0.0676671418 0.0091048374 -0.0416148775 -0.0386185715 -0.0408910210 0.0611568913 -0.0234305689 0.0347421111 0.0614552557 -0.0167507606 0.0204403750 0.0017049195 0.0008216148 -0.0028753174 -0.0498862927 -0.0503220211 -0.0413987591 -0.0047517868 -0.0027966752 0.0075128538 -0.0135882981 0.0556720869 0.0162183601 -0.0037377916 0.0010608611 0.0009912055 0.0041911768 -0.0004759094 -0.0035775598 Unscaled Gradient Difference -0.0023696250 0.0034168140 0.0018699235 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011234496 0.0009641138 -0.0009438697 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0311536979 0.0319060834 0.0019200658 -0.0395906192 -0.0256137823 -0.0362692850 0.0114701890 -0.0172227877 0.0042049244 0.0386408095 -0.0193231933 0.0393847759 0.0062030624 0.0030477225 -0.0080681814 -0.0268173328 -0.0336864178 0.0137064980 0.0024887382 0.0013184669 -0.0038234901 0.0567676530 0.0577118883 -0.0360955771 -0.0056555165 -0.0107881441 0.0123476883 -0.0111071102 0.0082692364 0.0117665274 Gradient of iOther State 0.0039034250 -0.0097919671 -0.0713259173 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0021164865 -0.0001660061 -0.0078877626 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0402318198 -0.0232170983 0.0009027408 0.0166141176 0.0191376694 0.0321225133 -0.0273788095 0.0101778637 -0.0109407454 0.0397004445 -0.0179651087 -0.0901722843 -0.0077393611 -0.0031604009 0.0108522412 0.0294146954 0.0160455707 -0.0213550359 -0.0066435109 -0.0035880731 0.0100583034 -0.1084101246 0.0177890975 0.1751832188 0.0062655645 0.0064734970 -0.0094721008 0.0161582256 -0.0117350443 -0.0179651714 Gradient of iVec State. 0.0015338000 -0.0063751531 -0.0694559937 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009930369 0.0007981077 -0.0088316323 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0090781219 0.0086889851 0.0028228066 -0.0229765016 -0.0064761128 -0.0041467717 -0.0159086206 -0.0070449239 -0.0067358210 0.0783412540 -0.0372883020 -0.0507875083 -0.0015362987 -0.0001126784 0.0027840598 0.0025973626 -0.0176408471 -0.0076485378 -0.0041547727 -0.0022696062 0.0062348133 -0.0516424716 0.0755009858 0.1390876417 0.0006100480 -0.0043146471 0.0028755875 0.0050511154 -0.0034658079 -0.0061986440 The angle between DerCp and UGrDif has cos= 0.640 and it is: 0.877 rad or : 50.24 degrees. The length**2 of DerCp is:0.0302 and GrDif is:0.0201 But the length of DerCp is:0.1737 and GrDif is:0.1417 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1737) and UGrDif(L=0.1417) is 50.24 degs Angle of Force (L=0.2108) and UGrDif(L=0.1417) is 91.13 degs Angle of Force (L=0.2108) and DerCp (L=0.1737) is 68.34 degs Projected Gradient of iVec State. 0.0008103392 -0.0085719518 -0.0684334787 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001501241 0.0001938560 -0.0090487987 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001964635 -0.0238007561 -0.0030761733 -0.0158482357 0.0073003156 0.0045520273 -0.0564502486 0.0002305709 -0.0312542996 0.0550541253 -0.0365992282 -0.0414552845 0.0011202616 0.0012051388 -0.0001558207 0.0244288555 0.0001108251 0.0336149367 0.0011707416 0.0007705811 -0.0021134665 -0.0044559024 0.0690207785 0.1031456102 -0.0001010656 -0.0120897339 0.0100464098 -0.0053822831 0.0022296038 0.0041783380 Projected Ivec Gradient: RMS= 0.01670 MAX= 0.10315 Leave Link 1003 at Tue Nov 17 18:47:23 2009, MaxMem= 104857600 cpu: 80.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.139087642 RMS 0.019239432 Leave Link 716 at Tue Nov 17 18:47:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 18:47:24 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= 84.698688721 ECS= 2.063366006 EG= 0.215147262 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.977201989 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 118.2616238233 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:47:26 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 Tue Nov 17 18:47:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:47:26 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 Tue Nov 17 18:47:26 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=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= 0.204222288584944 DIIS: error= 4.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.204222288584944 IErMin= 1 ErrMin= 4.26D-03 ErrMax= 4.26D-03 EMaxC= 1.00D-01 BMatC= 5.30D-04 BMatP= 5.30D-04 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.70D-03 MaxDP=1.19D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.201964666226786 Delta-E= -0.002257622358 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.201964666226786 IErMin= 2 ErrMin= 2.11D-03 ErrMax= 2.11D-03 EMaxC= 1.00D-01 BMatC= 9.86D-05 BMatP= 5.30D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: -0.588D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.576D+00 0.158D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.39D-03 MaxDP=1.05D-02 DE=-2.26D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.201256563332876 Delta-E= -0.000708102894 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.201256563332876 IErMin= 3 ErrMin= 4.86D-04 ErrMax= 4.86D-04 EMaxC= 1.00D-01 BMatC= 8.12D-06 BMatP= 9.86D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: 0.269D+00-0.900D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.895D+00 0.163D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=6.41D-04 MaxDP=4.34D-03 DE=-7.08D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.201152941351666 Delta-E= -0.000103621981 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.201152941351666 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 8.12D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: -0.110D+00 0.403D+00-0.101D+01 0.172D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.109D+00 0.402D+00-0.101D+01 0.171D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=2.01D-03 DE=-1.04D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.201123804444251 Delta-E= -0.000029136907 Rises=F Damp=F DIIS: error= 8.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.201123804444251 IErMin= 5 ErrMin= 8.58D-05 ErrMax= 8.58D-05 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.511D-01 0.950D-01-0.117D+01 0.205D+01 Coeff: -0.227D-01 0.511D-01 0.950D-01-0.117D+01 0.205D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.37D-04 MaxDP=1.78D-03 DE=-2.91D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.201111481927796 Delta-E= -0.000012322516 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.201111481927796 IErMin= 6 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-01-0.664D-01 0.780D-01 0.371D+00-0.112D+01 0.171D+01 Coeff: 0.207D-01-0.664D-01 0.780D-01 0.371D+00-0.112D+01 0.171D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=5.78D-04 DE=-1.23D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.201110372163527 Delta-E= -0.000001109764 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.201110372163527 IErMin= 7 ErrMin= 6.91D-06 ErrMax= 6.91D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 6.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.214D-01-0.352D-01-0.422D-01 0.223D+00-0.583D+00 Coeff-Com: 0.142D+01 Coeff: -0.627D-02 0.214D-01-0.352D-01-0.422D-01 0.223D+00-0.583D+00 Coeff: 0.142D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=9.26D-05 DE=-1.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.201110324792353 Delta-E= -0.000000047371 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.201110324792353 IErMin= 8 ErrMin= 2.35D-06 ErrMax= 2.35D-06 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.454D-02 0.605D-02 0.224D-01-0.787D-01 0.202D+00 Coeff-Com: -0.656D+00 0.151D+01 Coeff: 0.134D-02-0.454D-02 0.605D-02 0.224D-01-0.787D-01 0.202D+00 Coeff: -0.656D+00 0.151D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=1.62D-05 DE=-4.74D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.201110321608525 Delta-E= -0.000000003184 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.201110321608525 IErMin= 9 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.253D-02-0.384D-02-0.766D-02 0.325D-01-0.901D-01 Coeff-Com: 0.306D+00-0.901D+00 0.166D+01 Coeff: -0.737D-03 0.253D-02-0.384D-02-0.766D-02 0.325D-01-0.901D-01 Coeff: 0.306D+00-0.901D+00 0.166D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=5.76D-06 DE=-3.18D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.201110321328031 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.201110321328031 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.499D-03 0.714D-03 0.223D-02-0.825D-02 0.230D-01 Coeff-Com: -0.796D-01 0.251D+00-0.599D+00 0.141D+01 Coeff: 0.143D-03-0.499D-03 0.714D-03 0.223D-02-0.825D-02 0.230D-01 Coeff: -0.796D-01 0.251D+00-0.599D+00 0.141D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=9.96D-07 DE=-2.80D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.201110321318723 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.201110321318723 IErMin=11 ErrMin= 2.60D-08 ErrMax= 2.60D-08 EMaxC= 1.00D-01 BMatC= 6.51D-14 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.439D-04-0.688D-04-0.182D-03 0.669D-03-0.226D-02 Coeff-Com: 0.857D-02-0.316D-01 0.991D-01-0.448D+00 0.137D+01 Coeff: -0.119D-04 0.439D-04-0.688D-04-0.182D-03 0.669D-03-0.226D-02 Coeff: 0.857D-02-0.316D-01 0.991D-01-0.448D+00 0.137D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.68D-08 MaxDP=2.32D-07 DE=-9.31D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.201110321318183 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.92D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.201110321318183 IErMin=12 ErrMin= 6.92D-09 ErrMax= 6.92D-09 EMaxC= 1.00D-01 BMatC= 4.78D-15 BMatP= 6.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-05 0.193D-04-0.278D-04-0.520D-04 0.247D-03-0.527D-03 Coeff-Com: 0.155D-02-0.274D-02-0.318D-02 0.990D-01-0.586D+00 0.149D+01 Coeff: -0.590D-05 0.193D-04-0.278D-04-0.520D-04 0.247D-03-0.527D-03 Coeff: 0.155D-02-0.274D-02-0.318D-02 0.990D-01-0.586D+00 0.149D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=5.90D-08 DE=-5.40D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.201110321318097 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.49D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.201110321318097 IErMin=13 ErrMin= 1.49D-09 ErrMax= 1.49D-09 EMaxC= 1.00D-01 BMatC= 2.68D-16 BMatP= 4.78D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-05-0.114D-04 0.160D-04 0.382D-04-0.162D-03 0.374D-03 Coeff-Com: -0.118D-02 0.279D-02-0.282D-02-0.296D-01 0.232D+00-0.767D+00 Coeff-Com: 0.157D+01 Coeff: 0.346D-05-0.114D-04 0.160D-04 0.382D-04-0.162D-03 0.374D-03 Coeff: -0.118D-02 0.279D-02-0.282D-02-0.296D-01 0.232D+00-0.767D+00 Coeff: 0.157D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=1.54D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=2.96D-09 MaxDP=1.54D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.201110321318 A.U. after 14 cycles Convg = 0.2958D-08 -V/T = 1.0041 KE=-4.925705653788D+01 PE=-1.666012939305D+02 EE= 9.779783696636D+01 Leave Link 502 at Tue Nov 17 18:47:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:47:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.201110321318 ONIOM: gridpoint 2 method: high system: model energy: -230.515729600627 ONIOM: gridpoint 3 method: low system: real energy: 0.152941413681 ONIOM: extrapolated energy = -230.563898508264 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=0.1744) and UGrDif(L=0.1417) is 49.92 degs Angle of Force (L=0.1918) and UGrDif(L=0.1417) is 89.41 degs Angle of Force (L=0.1918) and DerCp (L=0.1744) is 66.64 degs Conical Intersection: SCoef= 1.39351835 EDif= -0.09870255 (' Scaled Projected Gradient of iVec State. ') -0.0017094915 -0.0027411239 -0.0477474885 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009562704 0.0011170167 -0.0074682315 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0415483093 0.0220923659 -0.0029310234 -0.0700979893 -0.0283961280 -0.0452882727 -0.0382194703 -0.0236419719 -0.0239401685 0.1090691658 -0.0628949136 0.0114395166 0.0093736129 0.0052593986 -0.0109244385 -0.0134288312 -0.0468120312 0.0495396778 0.0042038073 0.0023631199 -0.0067623326 0.0689286729 0.1468004896 0.0382450558 -0.0077376627 -0.0262375678 0.0263523682 -0.0197897749 0.0130913457 0.0194853373 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 18:47:26 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 0.001709492 0.002741124 0.047747488 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 -0.000956270 -0.001117017 0.007468232 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.041548309 -0.022092366 0.002931023 32 6 0.070097989 0.028396128 0.045288273 33 6 0.038219470 0.023641972 0.023940168 34 6 -0.109069166 0.062894914 -0.011439517 35 1 -0.009373613 -0.005259399 0.010924439 36 6 0.013428831 0.046812031 -0.049539678 37 1 -0.004203807 -0.002363120 0.006762333 38 6 -0.068928673 -0.146800490 -0.038245056 39 1 0.007737663 0.026237568 -0.026352368 40 1 0.019789775 -0.013091346 -0.019485337 ------------------------------------------------------------------- Cartesian Forces: Max 0.146800490 RMS 0.023487075 Leave Link 716 at Tue Nov 17 18:47:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095103522 RMS 0.013469705 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 --- 0.00146 0.00402 0.00523 0.00525 0.00541 Eigenvalues --- 0.00601 0.00824 0.00887 0.01085 0.01757 Eigenvalues --- 0.01823 0.01875 0.01994 0.02101 0.02177 Eigenvalues --- 0.02341 0.02570 0.03085 0.03509 0.03639 Eigenvalues --- 0.03674 0.03706 0.03810 0.04199 0.04654 Eigenvalues --- 0.04806 0.04852 0.04894 0.04956 0.04974 Eigenvalues --- 0.04982 0.04999 0.05219 0.05679 0.06087 Eigenvalues --- 0.06593 0.06900 0.07745 0.08275 0.08287 Eigenvalues --- 0.08296 0.08304 0.08471 0.08474 0.08504 Eigenvalues --- 0.08514 0.09259 0.09386 0.10958 0.11505 Eigenvalues --- 0.11865 0.12154 0.12183 0.12208 0.12257 Eigenvalues --- 0.12312 0.12513 0.13605 0.14068 0.14758 Eigenvalues --- 0.15354 0.15687 0.15957 0.15976 0.16016 Eigenvalues --- 0.17024 0.19248 0.20448 0.20647 0.21914 Eigenvalues --- 0.21930 0.21934 0.21982 0.23269 0.23894 Eigenvalues --- 0.29760 0.29866 0.29945 0.30330 0.30403 Eigenvalues --- 0.30576 0.30638 0.30666 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 0.35010 Eigenvalues --- 0.36462 0.36482 0.36489 0.36489 0.40322 Eigenvalues --- 0.41635 0.43852 0.45044 2.054291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 59.49 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.03225934 RMS(Int)= 0.00073162 Iteration 2 RMS(Cart)= 0.00077394 RMS(Int)= 0.00015756 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12407 0.00005 0.00000 0.00003 0.00003 2.12410 R2 2.12541 -0.00003 0.00000 -0.00001 -0.00001 2.12540 R3 2.87665 -0.00086 0.00000 -0.00064 -0.00066 2.87599 R4 3.18580 -0.04737 0.00000 -0.03868 -0.03866 3.14713 R5 2.12062 -0.00002 0.00000 -0.00001 -0.00001 2.12061 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.87040 0.00145 0.00000 0.00041 0.00039 2.87079 R8 2.12101 -0.00001 0.00000 -0.00001 -0.00001 2.12100 R9 2.11954 0.00000 0.00000 0.00000 0.00000 2.11954 R10 2.86663 0.00368 0.00000 0.00106 0.00102 2.86765 R11 2.12536 0.00002 0.00000 0.00001 0.00001 2.12537 R12 2.11991 0.00002 0.00000 0.00001 0.00001 2.11992 R13 2.86684 0.00186 0.00000 0.00064 0.00063 2.86746 R14 2.11930 0.00002 0.00000 0.00001 0.00001 2.11931 R15 2.11998 -0.00006 0.00000 -0.00004 -0.00004 2.11995 R16 2.87355 0.00407 0.00000 0.00139 0.00136 2.87491 R17 2.11924 -0.00002 0.00000 -0.00001 -0.00001 2.11923 R18 2.12012 0.00006 0.00000 0.00004 0.00004 2.12016 R19 2.86748 0.00169 0.00000 0.00099 0.00099 2.86847 R20 2.12533 -0.00002 0.00000 -0.00001 -0.00001 2.12532 R21 2.11985 -0.00003 0.00000 -0.00002 -0.00002 2.11983 R22 2.86667 0.00334 0.00000 0.00105 0.00102 2.86769 R23 2.11955 0.00000 0.00000 0.00000 0.00000 2.11956 R24 2.12106 0.00003 0.00000 0.00002 0.00002 2.12108 R25 2.87148 0.00150 0.00000 0.00098 0.00099 2.87247 R26 2.12063 -0.00001 0.00000 0.00000 0.00000 2.12062 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87720 -0.00124 0.00000 -0.00039 -0.00038 2.87683 R29 2.12543 0.00001 0.00000 0.00001 0.00001 2.12544 R30 2.12399 -0.00003 0.00000 -0.00002 -0.00002 2.12397 R31 2.78466 -0.00136 0.00000 -0.00017 -0.00014 2.78451 R32 2.64616 -0.01850 0.00000 -0.00282 -0.00270 2.64346 R33 2.68616 0.01344 0.00000 0.01690 0.01686 2.70303 R34 2.70440 0.09510 0.00000 0.03330 0.03342 2.73783 R35 2.03298 -0.00051 0.00000 -0.00014 -0.00014 2.03284 R36 2.67343 0.06900 0.00000 0.01812 0.01800 2.69143 R37 2.03348 -0.00009 0.00000 0.00012 0.00012 2.03359 R38 3.14766 -0.06694 0.00000 -0.05865 -0.05844 3.08921 R39 2.03103 -0.00493 0.00000 -0.00114 -0.00114 2.02989 R40 2.73911 0.08376 0.00000 0.04275 0.04249 2.78160 R41 2.03152 -0.00295 0.00000 -0.00090 -0.00090 2.03062 A1 1.87078 -0.00077 0.00000 0.00179 0.00177 1.87256 A2 1.90067 0.00305 0.00000 0.00083 0.00082 1.90149 A3 1.94353 0.00270 0.00000 0.00015 0.00019 1.94371 A4 1.90093 0.00078 0.00000 0.00453 0.00459 1.90551 A5 1.49830 0.00292 0.00000 0.00493 0.00497 1.50327 A6 2.27249 -0.00797 0.00000 -0.00831 -0.00845 2.26404 A7 1.89881 0.00136 0.00000 -0.00207 -0.00209 1.89672 A8 1.88699 0.00017 0.00000 0.00333 0.00341 1.89040 A9 1.98152 -0.00259 0.00000 -0.00312 -0.00324 1.97828 A10 1.87163 -0.00038 0.00000 0.00057 0.00056 1.87219 A11 1.90986 -0.00043 0.00000 -0.00207 -0.00202 1.90784 A12 1.91177 0.00198 0.00000 0.00358 0.00359 1.91537 A13 1.90992 -0.00062 0.00000 -0.00053 -0.00053 1.90939 A14 1.91170 -0.00034 0.00000 0.00074 0.00075 1.91244 A15 1.95263 0.00164 0.00000 -0.00049 -0.00052 1.95211 A16 1.87110 0.00026 0.00000 0.00012 0.00012 1.87122 A17 1.90932 0.00008 0.00000 -0.00141 -0.00145 1.90787 A18 1.90737 -0.00107 0.00000 0.00161 0.00166 1.90903 A19 1.89629 0.00143 0.00000 0.00015 0.00012 1.89641 A20 1.90908 -0.00110 0.00000 -0.00048 -0.00044 1.90864 A21 1.97212 -0.00058 0.00000 0.00061 0.00060 1.97272 A22 1.86516 -0.00011 0.00000 -0.00017 -0.00017 1.86499 A23 1.90980 0.00000 0.00000 0.00011 0.00011 1.90991 A24 1.90832 0.00039 0.00000 -0.00027 -0.00026 1.90806 A25 1.90492 -0.00227 0.00000 -0.00191 -0.00189 1.90303 A26 1.92428 -0.00288 0.00000 0.00033 0.00037 1.92465 A27 1.95406 0.00867 0.00000 0.00340 0.00330 1.95737 A28 1.86575 0.00135 0.00000 -0.00056 -0.00057 1.86518 A29 1.90511 -0.00386 0.00000 -0.00154 -0.00147 1.90364 A30 1.90751 -0.00137 0.00000 0.00007 0.00005 1.90756 A31 1.90412 -0.00364 0.00000 -0.00221 -0.00214 1.90198 A32 1.90894 -0.00092 0.00000 0.00096 0.00099 1.90993 A33 1.95301 0.00753 0.00000 0.00276 0.00259 1.95560 A34 1.86564 0.00115 0.00000 -0.00059 -0.00061 1.86503 A35 1.90507 -0.00184 0.00000 -0.00189 -0.00185 1.90323 A36 1.92487 -0.00259 0.00000 0.00076 0.00081 1.92569 A37 1.90980 -0.00051 0.00000 0.00011 0.00009 1.90989 A38 1.90768 0.00063 0.00000 -0.00060 -0.00062 1.90706 A39 1.97245 -0.00025 0.00000 0.00084 0.00091 1.97336 A40 1.86545 -0.00002 0.00000 -0.00006 -0.00005 1.86541 A41 1.89767 0.00150 0.00000 0.00098 0.00094 1.89860 A42 1.90773 -0.00133 0.00000 -0.00131 -0.00132 1.90641 A43 1.90547 -0.00103 0.00000 0.00053 0.00054 1.90601 A44 1.90994 0.00008 0.00000 -0.00103 -0.00103 1.90891 A45 1.95575 0.00161 0.00000 0.00119 0.00115 1.95690 A46 1.87041 0.00024 0.00000 -0.00024 -0.00025 1.87016 A47 1.91113 0.00012 0.00000 0.00049 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-1.18674 -0.00009 0.00000 -0.00670 -0.00669 -1.19343 D81 0.93896 -0.00288 0.00000 -0.01297 -0.01295 0.92601 D82 0.92839 -0.00031 0.00000 -0.00704 -0.00704 0.92135 D83 2.95975 0.00144 0.00000 -0.00361 -0.00362 2.95614 D84 -1.19774 -0.00136 0.00000 -0.00988 -0.00987 -1.20761 D85 -1.09945 -0.00126 0.00000 -0.00891 -0.00890 -1.10835 D86 0.93191 0.00048 0.00000 -0.00547 -0.00548 0.92643 D87 3.05761 -0.00231 0.00000 -0.01175 -0.01173 3.04587 D88 1.14242 -0.00237 0.00000 0.00495 0.00484 1.14726 D89 -1.88269 0.00614 0.00000 0.03373 0.03386 -1.84883 D90 -0.97190 -0.00298 0.00000 0.00175 0.00164 -0.97026 D91 2.28618 0.00553 0.00000 0.03053 0.03066 2.31684 D92 -3.02887 -0.00527 0.00000 -0.00196 -0.00206 -3.03094 D93 0.22921 0.00324 0.00000 0.02682 0.02695 0.25616 D94 -2.98374 -0.00678 0.00000 0.00907 0.00872 -2.97502 D95 0.09472 -0.00796 0.00000 0.00501 0.00465 0.09937 D96 0.04574 -0.01259 0.00000 -0.01722 -0.01750 0.02824 D97 3.12420 -0.01377 0.00000 -0.02129 -0.02157 3.10263 D98 3.02787 -0.00263 0.00000 0.00282 0.00262 3.03049 D99 -0.09650 0.00000 0.00000 -0.00703 -0.00712 -0.10363 D100 -0.00151 0.00280 0.00000 0.02916 0.02887 0.02736 D101 -3.12588 0.00543 0.00000 0.01931 0.01913 -3.10675 D102 -0.56448 -0.02641 0.00000 -0.03081 -0.03084 -0.59533 D103 2.88337 -0.02456 0.00000 -0.10759 -0.10821 2.77516 D104 2.64041 -0.02527 0.00000 -0.02667 -0.02669 2.61371 D105 -0.19493 -0.02341 0.00000 -0.10345 -0.10406 -0.29899 D106 0.58879 0.01270 0.00000 -0.01590 -0.01594 0.57284 D107 -2.44206 0.01278 0.00000 0.01054 0.01049 -2.43157 D108 -2.57003 0.01006 0.00000 -0.00608 -0.00621 -2.57624 D109 0.68232 0.01014 0.00000 0.02036 0.02022 0.70253 D110 2.83140 0.00944 0.00000 0.05034 0.05048 2.88188 D111 0.95035 0.00968 0.00000 0.03619 0.03629 0.98664 D112 -0.61181 0.01064 0.00000 0.13076 0.13027 -0.48154 D113 -2.49285 0.01087 0.00000 0.11661 0.11607 -2.37678 D114 -2.65479 -0.01754 0.00000 -0.02573 -0.02570 -2.68050 D115 -0.96357 -0.01273 0.00000 -0.01582 -0.01597 -0.97955 D116 0.37575 -0.01759 0.00000 -0.05244 -0.05245 0.32331 D117 2.06697 -0.01278 0.00000 -0.04253 -0.04271 2.02426 Item Value Threshold Converged? Maximum Force 0.095104 0.000450 NO RMS Force 0.013470 0.000300 NO Maximum Displacement 0.213427 0.001800 NO RMS Displacement 0.032302 0.001200 NO Predicted change in Energy=-3.144062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 18:47:28 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 -0.439978 1.519870 1.754145 2 1 0 -0.542373 0.440419 1.457943 3 1 0 -1.385105 1.810531 2.290085 4 6 0 -0.297684 2.365879 0.497073 5 1 0 -0.416725 3.446363 0.775764 6 1 0 -1.138924 2.106788 -0.199500 7 6 0 1.032568 2.173268 -0.210860 8 1 0 1.429135 1.147501 0.013388 9 1 0 0.880196 2.234981 -1.320357 10 6 0 2.054621 3.210763 0.215525 11 1 0 2.090418 3.239895 1.339275 12 1 0 1.719079 4.225392 -0.125659 13 6 0 3.444299 2.932836 -0.326730 14 1 0 3.545412 3.410872 -1.336183 15 1 0 3.591374 1.830286 -0.472498 16 6 0 4.534913 3.468799 0.588564 17 1 0 5.463372 3.645474 -0.015090 18 1 0 4.220607 4.463791 1.000816 19 6 0 4.854260 2.506778 1.718451 20 1 0 3.927584 1.931858 1.993438 21 1 0 5.609533 1.756987 1.363853 22 6 0 5.384253 3.201689 2.959041 23 1 0 6.387732 3.648158 2.731600 24 1 0 4.699749 4.048059 3.232809 25 6 0 5.506543 2.251545 4.139212 26 1 0 5.641266 1.202235 3.764911 27 1 0 6.420286 2.512541 4.736689 28 6 0 4.304160 2.294215 5.071954 29 1 0 4.424512 1.505287 5.864503 30 1 0 4.288885 3.289783 5.593380 31 6 0 3.044220 2.089618 4.335817 32 6 0 2.753590 0.873828 3.707966 33 6 0 2.142443 3.169789 4.078878 34 6 0 1.610593 0.769640 2.823820 35 1 0 3.415934 0.035736 3.834877 36 6 0 0.999576 2.976176 3.251332 37 1 0 2.334002 4.137340 4.509239 38 6 0 0.311981 1.674830 3.232006 39 1 0 1.517851 0.002346 2.077827 40 1 0 0.719676 3.740333 2.549622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124027 0.000000 3 H 1.124713 1.811039 0.000000 4 C 1.521909 2.165766 2.169282 0.000000 5 H 2.160821 3.084941 2.430406 1.122179 0.000000 6 H 2.156323 2.424825 2.519208 1.122509 1.807532 7 C 2.540977 2.875432 3.497348 1.519157 2.166713 8 H 2.581178 2.544318 3.680069 2.168018 3.045190 9 H 3.421521 3.600432 4.283344 2.169698 2.746484 10 C 3.383710 3.995346 4.253958 2.515241 2.544980 11 H 3.087637 3.844833 3.876387 2.678850 2.577972 12 H 3.938913 4.684867 4.615553 2.812990 2.445630 13 C 4.627539 5.028992 5.606285 3.873310 4.048050 14 H 5.386032 5.774142 6.326208 4.384316 4.490001 15 H 4.615852 4.769298 5.691888 4.043723 4.498302 16 C 5.468678 5.975428 6.378999 4.957701 4.955226 17 H 6.519043 6.964997 7.455366 5.923634 5.936383 18 H 5.563742 6.251598 6.334509 5.006990 4.752963 19 C 5.385556 5.784579 6.304062 5.296616 5.436429 20 H 4.393471 4.742538 5.322347 4.503373 4.759147 21 H 6.066723 6.291912 7.055900 6.001439 6.286146 22 C 6.180773 6.708413 6.943128 6.248541 6.203057 23 H 7.218217 7.741974 7.999300 7.164645 7.082843 24 H 5.915656 6.606442 6.551390 5.940397 5.707663 25 C 6.448644 6.859940 7.149026 6.853269 6.915597 26 H 6.412925 6.643784 7.205208 6.877788 7.118313 27 H 7.546137 7.970100 8.209922 7.945249 7.956487 28 C 5.840746 6.323490 6.351416 6.489348 6.486252 29 H 6.368557 6.724706 6.827978 7.200629 7.287018 30 H 6.343064 6.968628 6.730090 6.918277 6.736224 31 C 4.373703 4.885250 4.886904 5.097117 5.147124 32 C 3.799166 4.014203 4.473991 4.674005 5.026594 33 C 3.846494 4.639720 4.182219 4.407926 4.187649 34 C 2.431438 2.570850 3.215981 3.406355 3.933116 35 H 4.626031 4.634844 5.346612 5.510123 5.973260 36 C 2.536673 3.467551 2.823017 3.105042 2.890574 37 H 4.704960 5.590274 4.916343 5.114813 4.688580 38 C 1.665391 2.324003 1.945695 2.886017 3.114879 39 H 2.498148 2.195607 3.426622 3.373609 4.159232 40 H 2.628314 3.697832 2.867332 2.671535 2.127063 6 7 8 9 10 6 H 0.000000 7 C 2.172539 0.000000 8 H 2.749633 1.122386 0.000000 9 H 2.312920 1.121611 1.806329 0.000000 10 C 3.404370 1.517495 2.165442 2.165724 0.000000 11 H 3.752387 2.158624 2.563861 3.090005 1.124697 12 H 3.558386 2.165587 3.094642 2.468352 1.121814 13 C 4.658806 2.531169 2.713667 2.837062 1.517396 14 H 4.993564 3.018675 3.379765 2.913133 2.161088 15 H 4.746230 2.594914 2.318956 2.869343 2.177315 16 C 5.888000 3.818887 3.919835 4.303864 2.521426 17 H 6.781731 4.673087 4.745076 4.969781 3.444088 18 H 5.976687 4.108314 4.445797 4.638295 2.622643 19 C 6.305298 4.294042 4.060339 5.010131 3.254590 20 H 5.523502 3.646687 3.282996 4.512172 2.881764 21 H 6.936001 4.858150 4.435195 5.458946 4.008681 22 C 7.329872 5.481157 5.342239 6.287631 4.314326 23 H 8.223000 6.285791 6.183013 6.982005 5.029692 24 H 7.045522 5.368605 5.429073 6.213499 4.098996 25 C 7.937733 6.240650 5.904794 7.156135 5.313303 26 H 7.906058 6.163584 5.640831 7.042323 5.431054 27 H 9.037270 7.322626 7.006033 8.213248 6.323565 28 C 7.579613 6.214988 5.930415 7.251806 5.430045 29 H 8.251410 6.990102 6.582997 8.044678 6.358929 30 H 8.026086 6.748290 6.625999 7.780202 5.824046 31 C 6.169935 4.972526 4.709510 6.057759 4.383273 32 C 5.651562 4.472992 3.934335 5.535917 4.259925 33 C 5.495622 4.541666 4.596375 5.623066 3.864568 34 C 4.299799 3.393165 2.841520 4.455885 3.599923 35 H 6.427456 5.159212 4.448277 6.151674 5.003366 36 C 4.151777 3.554225 3.743375 4.632921 3.222463 37 H 6.193268 5.275475 5.474541 6.302119 4.401428 38 C 3.750593 3.552606 3.447552 4.621758 3.807235 39 H 4.083301 3.191629 2.362448 4.115692 3.748363 40 H 3.698721 3.189648 3.695754 4.155549 2.740535 11 12 13 14 15 11 H 0.000000 12 H 1.804197 0.000000 13 C 2.168606 2.165067 0.000000 14 H 3.050298 2.337585 1.121489 0.000000 15 H 2.742697 3.059791 1.121827 1.801754 0.000000 16 C 2.567395 3.001911 1.521334 2.164976 2.168143 17 H 3.657269 3.790549 2.163707 2.340705 2.647359 18 H 2.479956 2.753802 2.169990 2.650678 3.082521 19 C 2.884451 4.022901 2.520373 3.444018 2.617781 20 H 2.348205 3.824705 2.572684 3.663321 2.490822 21 H 3.818873 4.842242 2.988132 3.779700 2.729565 22 C 3.670756 4.898657 3.825179 4.676970 4.107386 23 H 4.535655 5.503949 4.304517 4.968094 4.624989 24 H 3.323735 4.493902 3.935759 4.755438 4.458286 25 C 4.526190 6.035734 4.966049 5.930433 5.011307 26 H 4.758602 6.297585 4.956125 5.940694 4.748910 27 H 5.551507 6.976936 5.888239 6.778767 5.966895 28 C 4.441606 6.117783 5.503906 6.548805 5.609299 29 H 5.379085 7.113395 6.428847 7.500264 6.399791 30 H 4.788858 6.339297 5.990696 6.970385 6.277860 31 C 3.348454 5.120772 4.755042 5.845383 4.846290 32 C 3.413029 5.196140 4.582070 5.701492 4.369550 33 C 2.740994 4.355648 4.600039 5.599047 4.960714 34 C 2.921689 4.544603 4.238851 5.293889 3.989257 35 H 4.272196 6.009857 5.070795 6.176420 4.669546 36 C 2.217081 3.671824 4.333714 5.264555 4.679464 37 H 3.303545 4.676340 5.105897 6.013670 5.632156 38 C 3.032276 4.445133 4.904956 5.859801 4.949943 39 H 3.369720 4.767595 4.252161 5.233022 3.760987 40 H 1.895867 2.896760 4.043393 4.815892 4.585645 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121940 1.801713 0.000000 19 C 1.517930 2.161669 2.178627 0.000000 20 H 2.169034 3.054392 2.735297 1.124669 0.000000 21 H 2.164759 2.342911 3.063936 1.121768 1.804414 22 C 2.532170 3.008099 2.604154 1.517517 2.160265 23 H 2.838611 2.898061 2.890901 2.163506 3.089159 24 H 2.711963 3.360661 2.320389 2.166265 2.571106 25 C 3.877225 4.382137 4.049345 2.520060 2.683218 26 H 4.055923 4.504384 4.505136 2.551316 2.570443 27 H 4.655749 4.977813 4.754231 3.400328 3.751824 28 C 4.640439 5.389591 4.613915 3.404963 3.122558 29 H 5.630550 6.342653 5.696471 4.286889 3.926072 30 H 5.014056 5.741156 4.740739 3.993472 3.864464 31 C 4.262184 5.215686 4.259439 3.209497 2.508378 32 C 4.431439 5.374578 4.729549 3.322274 2.331800 33 C 4.242123 5.292959 3.932897 3.655837 3.011355 34 C 4.564370 5.583345 4.876707 3.841987 2.721898 35 H 4.855572 5.660782 5.318559 3.557258 2.692203 36 C 4.453270 5.571620 4.201531 4.174763 3.353524 37 H 4.545618 5.523082 3.996859 4.098649 3.705793 38 C 5.295212 6.400305 5.294703 4.859556 3.830496 39 H 4.830825 5.763664 5.326288 4.187237 3.088195 40 H 4.298315 5.393459 3.895987 4.394006 3.724325 21 22 23 24 25 21 H 0.000000 22 C 2.163917 0.000000 23 H 2.460255 1.121622 0.000000 24 H 3.093496 1.122425 1.805663 0.000000 25 C 2.820959 1.520044 2.169884 2.167936 0.000000 26 H 2.464516 2.171013 2.758167 3.044389 1.122186 27 H 3.550240 2.169867 2.304575 2.753129 1.122508 28 C 3.967697 2.540573 3.413457 2.571948 1.522351 29 H 4.660845 3.498656 4.273314 3.669777 2.168945 30 H 4.688547 2.854354 3.566984 2.513183 2.162229 31 C 3.940056 2.933934 4.022640 2.791576 2.475461 32 C 3.798848 3.591686 4.675167 3.753539 3.108509 33 C 4.624725 3.429925 4.479562 2.833197 3.487690 34 C 4.370112 4.491509 5.578121 4.523073 4.370895 35 H 3.725659 3.829442 4.806079 4.255515 3.061548 36 C 5.128421 4.400192 5.454715 3.852345 4.650395 37 H 5.127244 3.547194 4.453317 2.689611 3.709199 38 C 5.617900 5.304126 6.407745 4.988460 5.304630 39 H 4.508923 5.095233 6.118424 5.275060 5.021740 40 H 5.408365 4.713390 5.671726 4.049991 5.259029 26 27 28 29 30 26 H 0.000000 27 H 1.807795 0.000000 28 C 2.165325 2.153615 0.000000 29 H 2.445530 2.503925 1.124734 0.000000 30 H 3.087084 2.425056 1.123955 1.810063 0.000000 31 C 2.803218 3.425987 1.473501 2.140917 2.138002 32 C 2.906849 4.145879 2.506438 2.800245 3.427646 33 C 4.026364 4.377743 2.534926 3.341685 2.629701 34 C 4.161625 5.461677 3.825407 4.207739 4.603785 35 H 2.513507 3.996743 2.723974 2.701146 3.800421 36 C 4.995590 5.639623 3.834060 4.552183 4.050074 37 H 4.484067 4.403343 2.755954 3.624180 2.390666 38 C 5.376674 6.346434 4.439206 4.885868 4.898973 39 H 4.613951 6.115922 4.688388 5.004640 5.553826 40 H 5.669296 6.227977 4.615403 5.450659 4.712400 31 32 33 34 35 31 C 0.000000 32 C 1.398859 0.000000 33 C 1.430381 2.404685 0.000000 34 C 2.466529 1.448797 2.760208 0.000000 35 H 2.146519 1.075735 3.391696 2.195474 0.000000 36 C 2.478441 2.775779 1.424242 2.329144 3.850390 37 H 2.174316 3.386532 1.076132 3.834756 4.295171 38 C 2.975833 2.613350 2.510515 1.634741 3.561546 39 H 3.432933 2.223485 3.798291 1.074172 2.586708 40 H 3.364352 3.700732 2.165274 3.113508 4.758753 36 37 38 39 40 36 C 0.000000 37 H 2.170558 0.000000 38 C 1.471959 3.432761 0.000000 39 H 3.238732 4.865803 2.362933 0.000000 40 H 1.074558 2.569778 2.213180 3.851262 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): 0.7243403 0.4651606 0.3263903 Leave Link 202 at Tue Nov 17 18:47:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 18:47:29 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= 555.405307938 ECS= 6.269084125 EG= 0.722970656 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 562.397362720 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 649.8372142283 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:47:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 18:47:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:47:30 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 Tue Nov 17 18:47:30 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= 0.158294573855642 DIIS: error= 4.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.158294573855642 IErMin= 1 ErrMin= 4.39D-03 ErrMax= 4.39D-03 EMaxC= 1.00D-01 BMatC= 7.14D-04 BMatP= 7.14D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-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=6.49D-04 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.155392793068245 Delta-E= -0.002901780787 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.155392793068245 IErMin= 2 ErrMin= 2.16D-03 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 7.14D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02 Coeff-Com: -0.543D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.531D+00 0.153D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.89D-04 MaxDP=9.66D-03 DE=-2.90D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.154591310706337 Delta-E= -0.000801482362 Rises=F Damp=F DIIS: error= 5.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.154591310706337 IErMin= 3 ErrMin= 5.40D-04 ErrMax= 5.40D-04 EMaxC= 1.00D-01 BMatC= 8.85D-06 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03 Coeff-Com: 0.190D+00-0.706D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.702D+00 0.151D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=4.04D-03 DE=-8.01D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.154492188645122 Delta-E= -0.000099122061 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.154492188645122 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 8.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.667D-02 0.701D-01-0.450D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.666D-02 0.700D-01-0.450D+00 0.139D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.45D-03 DE=-9.91D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.154466442346347 Delta-E= -0.000025746299 Rises=F Damp=F DIIS: error= 9.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.154466442346347 IErMin= 5 ErrMin= 9.40D-05 ErrMax= 9.40D-05 EMaxC= 1.00D-01 BMatC= 7.41D-07 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.107D+00-0.975D-01-0.881D+00 0.190D+01 Coeff: -0.324D-01 0.107D+00-0.975D-01-0.881D+00 0.190D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=1.53D-03 DE=-2.57D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.154450764407443 Delta-E= -0.000015677939 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.154450764407443 IErMin= 6 ErrMin= 4.96D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 7.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.837D-02-0.303D-01 0.869D-01-0.695D-01-0.549D+00 0.155D+01 Coeff: 0.837D-02-0.303D-01 0.869D-01-0.695D-01-0.549D+00 0.155D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=9.12D-04 DE=-1.57D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.154446319563363 Delta-E= -0.000004444844 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.154446319563363 IErMin= 7 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 6.88D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.112D-01 0.260D-01 0.153D-01-0.128D+00-0.251D+00 Coeff-Com: 0.135D+01 Coeff: 0.303D-02-0.112D-01 0.260D-01 0.153D-01-0.128D+00-0.251D+00 Coeff: 0.135D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=4.47D-04 DE=-4.44D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.154445446490399 Delta-E= -0.000000873073 Rises=F Damp=F DIIS: error= 6.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.154445446490399 IErMin= 8 ErrMin= 6.90D-06 ErrMax= 6.90D-06 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 6.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.564D-03-0.156D-02 0.196D-02 0.367D-02 0.194D-01-0.103D+00 Coeff-Com: -0.166D+00 0.125D+01 Coeff: 0.564D-03-0.156D-02 0.196D-02 0.367D-02 0.194D-01-0.103D+00 Coeff: -0.166D+00 0.125D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.97D-06 MaxDP=1.47D-04 DE=-8.73D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.154445347965748 Delta-E= -0.000000098525 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.154445347965748 IErMin= 9 ErrMin= 2.39D-06 ErrMax= 2.39D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-04 0.283D-04-0.120D-02 0.270D-02 0.418D-02 0.124D-01 Coeff-Com: -0.440D-01-0.222D+00 0.125D+01 Coeff: 0.404D-04 0.283D-04-0.120D-02 0.270D-02 0.418D-02 0.124D-01 Coeff: -0.440D-01-0.222D+00 0.125D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.34D-05 DE=-9.85D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.154445339816675 Delta-E= -0.000000008149 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.154445339816675 IErMin=10 ErrMin= 8.58D-07 ErrMax= 8.58D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.168D-03-0.249D-03-0.100D-02 0.200D-02-0.324D-02 Coeff-Com: 0.118D-01 0.254D-01-0.385D+00 0.135D+01 Coeff: -0.493D-04 0.168D-03-0.249D-03-0.100D-02 0.200D-02-0.324D-02 Coeff: 0.118D-01 0.254D-01-0.385D+00 0.135D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=6.58D-06 DE=-8.15D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.154445338865003 Delta-E= -0.000000000952 Rises=F Damp=F DIIS: error= 3.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.154445338865003 IErMin=11 ErrMin= 3.85D-07 ErrMax= 3.85D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-04-0.134D-03 0.177D-03 0.624D-03-0.116D-02 0.139D-02 Coeff-Com: -0.549D-02-0.114D-01 0.150D+00-0.754D+00 0.162D+01 Coeff: 0.409D-04-0.134D-03 0.177D-03 0.624D-03-0.116D-02 0.139D-02 Coeff: -0.549D-02-0.114D-01 0.150D+00-0.754D+00 0.162D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=3.58D-06 DE=-9.52D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.154445338708797 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.154445338708797 IErMin=12 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-05-0.978D-05 0.279D-04-0.167D-03 0.161D-03-0.460D-03 Coeff-Com: 0.176D-02 0.320D-02-0.435D-01 0.244D+00-0.728D+00 0.152D+01 Coeff: 0.294D-05-0.978D-05 0.279D-04-0.167D-03 0.161D-03-0.460D-03 Coeff: 0.176D-02 0.320D-02-0.435D-01 0.244D+00-0.728D+00 0.152D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.48D-08 MaxDP=1.18D-06 DE=-1.56D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.154445338692312 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.154445338692312 IErMin=13 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-05-0.144D-04 0.317D-04-0.205D-05-0.305D-04 0.678D-04 Coeff-Com: -0.275D-03-0.434D-03 0.825D-02-0.473D-01 0.167D+00-0.619D+00 Coeff-Com: 0.149D+01 Coeff: 0.370D-05-0.144D-04 0.317D-04-0.205D-05-0.305D-04 0.678D-04 Coeff: -0.275D-03-0.434D-03 0.825D-02-0.473D-01 0.167D+00-0.619D+00 Coeff: 0.149D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=4.08D-07 DE=-1.65D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.154445338690607 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.84D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.154445338690607 IErMin=14 ErrMin= 1.84D-08 ErrMax= 1.84D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-05-0.408D-05 0.674D-05-0.124D-04 0.971D-06 0.575D-05 Coeff-Com: 0.815D-04 0.107D-03-0.224D-02 0.125D-01-0.390D-01 0.156D+00 Coeff-Com: -0.636D+00 0.151D+01 Coeff: 0.139D-05-0.408D-05 0.674D-05-0.124D-04 0.971D-06 0.575D-05 Coeff: 0.815D-04 0.107D-03-0.224D-02 0.125D-01-0.390D-01 0.156D+00 Coeff: -0.636D+00 0.151D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=1.59D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=9.36D-09 MaxDP=1.59D-07 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.154445338691 A.U. after 15 cycles Convg = 0.9355D-08 -V/T = 1.0011 KE=-1.433692853949D+02 PE=-1.097000369043D+03 EE= 5.906868855484D+02 Leave Link 502 at Tue Nov 17 18:47:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:47:30 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 18:47:30 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.9850020307 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 18:47:31 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 1.909D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 18:47:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:47:31 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= -230.902321531157 Leave Link 401 at Tue Nov 17 18:47:32 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 18:47:33 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000537 CU -0.000716 UV -0.000512 TOTAL -230.522717 ITN= 1 MaxIt= 64 E= -230.5209514954 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5235288495 DE=-2.58D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5242017955 DE=-6.73D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5244447241 DE=-2.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5245617075 DE=-1.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5246291029 DE=-6.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5246676976 DE=-3.86D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5246902159 DE=-2.25D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5247035503 DE=-1.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5247115017 DE=-7.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5247162894 DE=-4.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5247191897 DE=-2.90D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5247209591 DE=-1.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5247220448 DE=-1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5247227159 DE=-6.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5247231337 DE=-4.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5247233959 DE=-2.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5247235620 DE=-1.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5247236682 DE=-1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5247237367 DE=-6.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5247237816 DE=-4.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5247238111 DE=-2.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5247238309 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5247238443 DE=-1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5247238534 DE=-9.13D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6106653460 ( 1) 0.8669576 ( 3)-0.2440112 ( 13)-0.1868871 ( 31)-0.1862275 ( 2) 0.1402316 ( 64) 0.1277726 ( 17) 0.1222345 ( 36) 0.0981239 ( 9)-0.0884118 ( 101)-0.0721250 ( 67) 0.0609157 ( 4)-0.0595798 ( 41) 0.0512619 ( 78)-0.0511781 ( 62)-0.0480813 ( 20)-0.0443609 ( 105)-0.0439148 ( 69)-0.0425826 ( 42)-0.0395676 ( 43)-0.0388211 ( 23) 0.0353706 ( 73) 0.0347699 ( 60)-0.0340769 ( 142)-0.0314432 ( 7) 0.0305877 ( 29)-0.0290482 ( 10)-0.0287274 ( 11)-0.0286360 ( 48)-0.0273089 ( 30)-0.0272980 ( 88) 0.0271081 ( 47) 0.0266109 ( 171) 0.0262773 ( 135) 0.0255715 ( 160) 0.0247404 ( 57)-0.0244552 ( 84) 0.0240478 ( 14)-0.0220217 ( 6)-0.0217095 ( 5) 0.0197195 ( 93) 0.0187338 ( 8) 0.0186983 ( 50)-0.0183453 ( 116) 0.0178727 ( 15) 0.0165958 ( 34)-0.0160195 ( 51)-0.0156988 ( 55)-0.0153585 ( 145) 0.0153115 ( 85) 0.0148889 ( ( 2) EIGENVALUE -230.5247238597 ( 4) 0.7859322 ( 5)-0.2939691 ( 6)-0.2447413 ( 7)-0.1754231 ( 20) 0.1745461 ( 47)-0.1349166 ( 24) 0.1344269 ( 22) 0.1322592 ( 21)-0.1113570 ( 37) 0.0951596 ( 19)-0.0871025 ( 49)-0.0809563 ( 45) 0.0745113 ( 71)-0.0725005 ( 70)-0.0717351 ( 106) 0.0668176 ( 137)-0.0624222 ( 16) 0.0611951 ( 113) 0.0602425 ( 1) 0.0571530 ( 58) 0.0567280 ( 52)-0.0560142 ( 76) 0.0543637 ( 99)-0.0499271 ( 26) 0.0475313 ( 9)-0.0474359 ( 25) 0.0463661 ( 44) 0.0457234 ( 3)-0.0419640 ( 61)-0.0395596 ( 72)-0.0393507 ( 39)-0.0392062 ( 18) 0.0363994 ( 103) 0.0360171 ( 2)-0.0341604 ( 56) 0.0334910 ( 108)-0.0329676 ( 166)-0.0313451 ( 112) 0.0302392 ( 125)-0.0291404 ( 35)-0.0277871 ( 154)-0.0262324 ( 63) 0.0250364 ( 150) 0.0248367 ( 107)-0.0234543 ( 102)-0.0231471 ( 149) 0.0224930 ( 66) 0.0223593 ( 123)-0.0222787 ( 86)-0.0221605 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.188542D+01 2 -0.694815D-03 0.110470D+01 3 -0.249549D-01 -0.665778D-02 0.166264D+01 4 -0.638080D-01 -0.157885D+00 -0.268177D+00 0.939371D+00 5 0.197718D-01 -0.186227D+00 -0.892070D-01 -0.378106D-01 0.295707D+00 6 -0.133730D-01 -0.247458D-01 0.785596D-01 -0.161735D-01 0.388011D-02 6 6 0.112168D+00 Density Matrix for State 1 1 2 3 4 5 1 0.193108D+01 2 0.694410D-03 0.181085D+01 3 0.249549D-01 0.665695D-02 0.176618D+01 4 0.638081D-01 0.157884D+00 0.268176D+00 0.243282D+00 5 -0.197716D-01 0.186227D+00 0.892078D-01 0.378108D-01 0.181535D+00 6 0.133729D-01 0.247459D-01 -0.785597D-01 0.161734D-01 -0.387980D-02 6 6 0.670781D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190825D+01 2 -0.202255D-06 0.145777D+01 3 0.588111D-08 -0.415481D-06 0.171441D+01 4 0.572270D-07 -0.601310D-06 -0.385247D-06 0.591326D+00 5 0.914774D-07 -0.871950D-07 0.422073D-06 0.712896D-07 0.238621D+00 6 -0.225249D-07 0.407033D-07 -0.566913D-07 -0.457104D-07 0.156763D-06 6 6 0.896233D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 18:53:03 2009, MaxMem= 104857600 cpu: 329.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 18:53:03 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 18:53:03 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= -0.0859415 Derivative Coupling -0.0011718689 0.0054665977 0.0000886078 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000677241 0.0015578092 -0.0005462889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0136088899 0.0641669458 0.0085501323 -0.0401952405 -0.0368295848 -0.0404773251 0.0575197207 -0.0229649389 0.0344306533 0.0618523129 -0.0188451922 0.0209263456 0.0025184525 0.0012168115 -0.0034187234 -0.0485976479 -0.0498204313 -0.0407632691 -0.0046287637 -0.0024267378 0.0070051615 -0.0130055697 0.0573369283 0.0152828066 -0.0040066779 0.0006844046 0.0013346699 0.0033918965 0.0004573881 -0.0024127707 Unscaled Gradient Difference -0.0024510512 0.0022577914 0.0017685888 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011735457 0.0006272702 -0.0010015935 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0267731423 0.0194883384 0.0015175327 -0.0311681677 -0.0189271253 -0.0295722480 -0.0023844903 -0.0120747622 -0.0030606453 0.0272231697 -0.0228858721 0.0366332347 0.0061029364 0.0030211270 -0.0077615584 -0.0180497832 -0.0159623555 0.0242498215 0.0036203149 0.0017532818 -0.0054641523 0.0617955302 0.0466751054 -0.0426106731 -0.0062265528 -0.0134525253 0.0122695963 -0.0128623094 0.0094797261 0.0130320967 Gradient of iOther State 0.0037349050 -0.0112309498 -0.0670455846 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0016557320 -0.0000445157 -0.0081367272 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0449976507 -0.0212346335 0.0068420024 0.0183711247 0.0169654272 0.0336877084 -0.0186004573 0.0129083384 -0.0066946477 0.0345572430 -0.0145301482 -0.0920191652 -0.0073074607 -0.0027715503 0.0111344653 0.0242299846 0.0184710204 -0.0299291723 -0.0066034353 -0.0035920271 0.0110099280 -0.1145443983 0.0069659831 0.1702335193 0.0051585942 0.0105734371 -0.0112163429 0.0176619814 -0.0124803817 -0.0178659835 Gradient of iVec State. 0.0012838538 -0.0089731584 -0.0652769958 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004821864 0.0005827545 -0.0091383207 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0182245084 -0.0017462950 0.0083595350 -0.0127970430 -0.0019616981 0.0041154604 -0.0209849475 0.0008335763 -0.0097552930 0.0617804127 -0.0374160203 -0.0553859306 -0.0012045243 0.0002495767 0.0033729069 0.0061802014 0.0025086650 -0.0056793508 -0.0029831203 -0.0018387453 0.0055457757 -0.0527488681 0.0536410885 0.1276228462 -0.0010679586 -0.0028790882 0.0010532534 0.0047996720 -0.0030006557 -0.0048338868 The angle between DerCp and UGrDif has cos= 0.444 and it is: 1.111 rad or : 63.66 degrees. The length**2 of DerCp is:0.0290 and GrDif is:0.0160 But the length of DerCp is:0.1703 and GrDif is:0.1266 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1703) and UGrDif(L=0.1266) is 63.66 degs Angle of Force (L=0.1897) and UGrDif(L=0.1266) is 105.46 degs Angle of Force (L=0.1897) and DerCp (L=0.1703) is 76.61 degs Projected Gradient of iVec State. 0.0001630047 -0.0100698488 -0.0641008591 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003596408 0.0002591135 -0.0095636231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0063736738 -0.0194539478 0.0052560603 -0.0147745965 0.0028654342 0.0033749223 -0.0505441444 0.0036554457 -0.0285749861 0.0505279433 -0.0440459615 -0.0402895579 0.0017801511 0.0017415841 -0.0003181851 0.0173233932 0.0156842234 0.0308200073 0.0017589021 0.0005475885 -0.0016205721 -0.0038395383 0.0579888142 0.0908330080 -0.0034155802 -0.0124844617 0.0088633012 -0.0057128497 0.0033120161 0.0053204844 Projected Ivec Gradient: RMS= 0.01526 MAX= 0.09083 Leave Link 1003 at Tue Nov 17 18:54:25 2009, MaxMem= 104857600 cpu: 81.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.127622846 RMS 0.017316555 Leave Link 716 at Tue Nov 17 18:54:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 18:54:26 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.623856221 ECS= 2.042304839 EG= 0.217699970 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.883861031 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 118.1682828658 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:54:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 18:54:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:54:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:54:29 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=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= 0.206354323061859 DIIS: error= 4.37D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.206354323061859 IErMin= 1 ErrMin= 4.37D-03 ErrMax= 4.37D-03 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 5.10D-04 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=1.70D-03 MaxDP=1.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.204107176391531 Delta-E= -0.002247146670 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.204107176391531 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 5.10D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: -0.621D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.608D+00 0.161D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=1.01D-02 DE=-2.25D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.203386925332723 Delta-E= -0.000720251059 Rises=F Damp=F DIIS: error= 4.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.203386925332723 IErMin= 3 ErrMin= 4.61D-04 ErrMax= 4.61D-04 EMaxC= 1.00D-01 BMatC= 7.30D-06 BMatP= 9.93D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 Coeff-Com: 0.260D+00-0.844D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.840D+00 0.158D+01 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=5.93D-04 MaxDP=3.88D-03 DE=-7.20D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.203296199092335 Delta-E= -0.000090726240 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.203296199092335 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 7.30D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.996D-01 0.362D+00-0.957D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.994D-01 0.361D+00-0.956D+00 0.169D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.43D-04 MaxDP=1.93D-03 DE=-9.07D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.203269231752799 Delta-E= -0.000026967340 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.203269231752799 IErMin= 5 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D-01 BMatC= 5.26D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.507D-01 0.108D+00-0.125D+01 0.212D+01 Coeff: -0.241D-01 0.507D-01 0.108D+00-0.125D+01 0.212D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.50D-04 MaxDP=1.88D-03 DE=-2.70D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.203255665090495 Delta-E= -0.000013566662 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.203255665090495 IErMin= 6 ErrMin= 3.19D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 5.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-01-0.696D-01 0.770D-01 0.448D+00-0.130D+01 0.182D+01 Coeff: 0.231D-01-0.696D-01 0.770D-01 0.448D+00-0.130D+01 0.182D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=7.32D-04 DE=-1.36D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.203253931252704 Delta-E= -0.000001733838 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.203253931252704 IErMin= 7 ErrMin= 9.37D-06 ErrMax= 9.37D-06 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 8.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.631D-02 0.197D-01-0.266D-01-0.102D+00 0.343D+00-0.706D+00 Coeff-Com: 0.148D+01 Coeff: -0.631D-02 0.197D-01-0.266D-01-0.102D+00 0.343D+00-0.706D+00 Coeff: 0.148D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=1.48D-04 DE=-1.73D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.203253840348907 Delta-E= -0.000000090904 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.203253840348907 IErMin= 8 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 6.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-02-0.562D-02 0.500D-02 0.501D-01-0.139D+00 0.278D+00 Coeff-Com: -0.754D+00 0.156D+01 Coeff: 0.190D-02-0.562D-02 0.500D-02 0.501D-01-0.139D+00 0.278D+00 Coeff: -0.754D+00 0.156D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.79D-06 MaxDP=2.42D-05 DE=-9.09D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.203253833772209 Delta-E= -0.000000006577 Rises=F Damp=F DIIS: error= 8.50D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.203253833772209 IErMin= 9 ErrMin= 8.50D-07 ErrMax= 8.50D-07 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 6.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-03 0.212D-02-0.218D-02-0.169D-01 0.486D-01-0.101D+00 Coeff-Com: 0.284D+00-0.788D+00 0.157D+01 Coeff: -0.701D-03 0.212D-02-0.218D-02-0.169D-01 0.486D-01-0.101D+00 Coeff: 0.284D+00-0.788D+00 0.157D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.01D-05 DE=-6.58D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.203253833189052 Delta-E= -0.000000000583 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.203253833189052 IErMin=10 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 5.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.487D-03 0.517D-03 0.387D-02-0.108D-01 0.234D-01 Coeff-Com: -0.684D-01 0.220D+00-0.647D+00 0.148D+01 Coeff: 0.160D-03-0.487D-03 0.517D-03 0.387D-02-0.108D-01 0.234D-01 Coeff: -0.684D-01 0.220D+00-0.647D+00 0.148D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=3.00D-06 DE=-5.83D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.203253833149930 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.203253833149930 IErMin=11 ErrMin= 7.21D-08 ErrMax= 7.21D-08 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-05-0.170D-04 0.102D-03-0.871D-03 0.173D-02-0.416D-02 Coeff-Com: 0.140D-01-0.528D-01 0.198D+00-0.722D+00 0.157D+01 Coeff: 0.437D-05-0.170D-04 0.102D-03-0.871D-03 0.173D-02-0.416D-02 Coeff: 0.140D-01-0.528D-01 0.198D+00-0.722D+00 0.157D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=8.85D-07 DE=-3.91D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.203253833145425 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.69D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.203253833145425 IErMin=12 ErrMin= 2.69D-08 ErrMax= 2.69D-08 EMaxC= 1.00D-01 BMatC= 4.76D-14 BMatP= 3.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-04 0.355D-04-0.383D-04-0.239D-03 0.817D-03-0.130D-02 Coeff-Com: 0.261D-02-0.114D-02-0.281D-01 0.232D+00-0.894D+00 0.169D+01 Coeff: -0.119D-04 0.355D-04-0.383D-04-0.239D-03 0.817D-03-0.130D-02 Coeff: 0.261D-02-0.114D-02-0.281D-01 0.232D+00-0.894D+00 0.169D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=5.40D-08 MaxDP=3.20D-07 DE=-4.50D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.203253833144913 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.203253833144913 IErMin=13 ErrMin= 6.65D-09 ErrMax= 6.65D-09 EMaxC= 1.00D-01 BMatC= 3.62D-15 BMatP= 4.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-04-0.306D-04 0.401D-04 0.138D-03-0.505D-03 0.861D-03 Coeff-Com: -0.190D-02 0.254D-02 0.696D-02-0.927D-01 0.419D+00-0.101D+01 Coeff-Com: 0.167D+01 Coeff: 0.100D-04-0.306D-04 0.401D-04 0.138D-03-0.505D-03 0.861D-03 Coeff: -0.190D-02 0.254D-02 0.696D-02-0.927D-01 0.419D+00-0.101D+01 Coeff: 0.167D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=7.24D-08 DE=-5.12D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.203253833144771 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.88D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.203253833144771 IErMin=14 ErrMin= 1.88D-09 ErrMax= 1.88D-09 EMaxC= 1.00D-01 BMatC= 2.26D-16 BMatP= 3.62D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-05 0.134D-04-0.155D-04-0.814D-04 0.268D-03-0.465D-03 Coeff-Com: 0.108D-02-0.186D-02-0.101D-02 0.358D-01-0.179D+00 0.461D+00 Coeff-Com: -0.948D+00 0.163D+01 Coeff: -0.447D-05 0.134D-04-0.155D-04-0.814D-04 0.268D-03-0.465D-03 Coeff: 0.108D-02-0.186D-02-0.101D-02 0.358D-01-0.179D+00 0.461D+00 Coeff: -0.948D+00 0.163D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.05D-09 MaxDP=2.04D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.05D-09 MaxDP=2.04D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.203253833145 A.U. after 15 cycles Convg = 0.3050D-08 -V/T = 1.0041 KE=-4.924446289230D+01 PE=-1.664647334739D+02 EE= 9.774416733355D+01 Leave Link 502 at Tue Nov 17 18:54:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:54:29 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.203253833145 ONIOM: gridpoint 2 method: high system: model energy: -230.524723859732 ONIOM: gridpoint 3 method: low system: real energy: 0.154445338691 ONIOM: extrapolated energy = -230.573532354186 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=0.1262) is 63.37 degs Angle of Force (L=0.1711) and UGrDif(L=0.1262) is 104.86 degs Angle of Force (L=0.1711) and DerCp (L=0.1709) is 75.81 degs Conical Intersection: SCoef= 1.36174384 EDif= -0.08594149 (' Scaled Projected Gradient of iVec State. ') -0.0022064318 -0.0050390392 -0.0447433255 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013576028 0.0008137524 -0.0078745000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0282109270 0.0082739941 0.0045096547 -0.0564769591 -0.0228858681 -0.0362726231 -0.0516504281 -0.0127546136 -0.0313500916 0.0878718428 -0.0742998317 0.0078198044 0.0097616738 0.0056916365 -0.0104763045 -0.0076977126 -0.0066785935 0.0607881249 0.0062830239 0.0027322092 -0.0084481909 0.0748116922 0.1184188351 0.0191698799 -0.0116082025 -0.0298634259 0.0247814453 -0.0222351744 0.0155909447 0.0220961264 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 18:54:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002206432 0.005039039 0.044743325 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 -0.001357603 -0.000813752 0.007874500 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.028210927 -0.008273994 -0.004509655 32 6 0.056476959 0.022885868 0.036272623 33 6 0.051650428 0.012754614 0.031350092 34 6 -0.087871843 0.074299832 -0.007819804 35 1 -0.009761674 -0.005691637 0.010476305 36 6 0.007697713 0.006678593 -0.060788125 37 1 -0.006283024 -0.002732209 0.008448191 38 6 -0.074811692 -0.118418835 -0.019169880 39 1 0.011608202 0.029863426 -0.024781445 40 1 0.022235174 -0.015590945 -0.022096126 ------------------------------------------------------------------- Cartesian Forces: Max 0.118418835 RMS 0.020843738 Leave Link 716 at Tue Nov 17 18:54:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076090892 RMS 0.012886384 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 --- 0.00385 0.00475 0.00525 0.00530 0.00541 Eigenvalues --- 0.00663 0.00835 0.00907 0.01084 0.01782 Eigenvalues --- 0.01813 0.01906 0.02076 0.02102 0.02299 Eigenvalues --- 0.02367 0.02578 0.03104 0.03506 0.03647 Eigenvalues --- 0.03671 0.03708 0.03816 0.04219 0.04645 Eigenvalues --- 0.04803 0.04854 0.04904 0.04956 0.04973 Eigenvalues --- 0.04980 0.04997 0.05238 0.05684 0.06209 Eigenvalues --- 0.06596 0.06911 0.07799 0.08270 0.08312 Eigenvalues --- 0.08315 0.08327 0.08466 0.08477 0.08482 Eigenvalues --- 0.08483 0.09276 0.09331 0.11273 0.11383 Eigenvalues --- 0.11830 0.12166 0.12192 0.12212 0.12265 Eigenvalues --- 0.12310 0.12483 0.13566 0.13950 0.14653 Eigenvalues --- 0.15396 0.15830 0.15939 0.15973 0.16018 Eigenvalues --- 0.17027 0.19136 0.20427 0.20615 0.21916 Eigenvalues --- 0.21930 0.21936 0.21985 0.23320 0.23820 Eigenvalues --- 0.29745 0.29873 0.29952 0.30330 0.30406 Eigenvalues --- 0.30576 0.30637 0.30667 0.30765 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 0.35006 Eigenvalues --- 0.36478 0.36483 0.36489 0.36495 0.40523 Eigenvalues --- 0.41744 0.43953 0.45046 3.768431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 58.93 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.03346185 RMS(Int)= 0.00074740 Iteration 2 RMS(Cart)= 0.00081277 RMS(Int)= 0.00015372 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00015372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12410 0.00003 0.00000 0.00002 0.00002 2.12413 R2 2.12540 -0.00002 0.00000 -0.00001 -0.00001 2.12539 R3 2.87599 -0.00071 0.00000 -0.00070 -0.00071 2.87528 R4 3.14713 -0.04439 0.00000 -0.03932 -0.03928 3.10785 R5 2.12061 -0.00001 0.00000 -0.00001 -0.00001 2.12060 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.87079 0.00148 0.00000 0.00042 0.00040 2.87119 R8 2.12100 -0.00001 0.00000 -0.00001 -0.00001 2.12099 R9 2.11954 0.00000 0.00000 0.00000 0.00000 2.11953 R10 2.86765 0.00339 0.00000 0.00113 0.00108 2.86873 R11 2.12537 0.00001 0.00000 0.00001 0.00001 2.12538 R12 2.11992 0.00001 0.00000 0.00001 0.00001 2.11994 R13 2.86746 0.00181 0.00000 0.00067 0.00065 2.86811 R14 2.11931 0.00001 0.00000 0.00001 0.00001 2.11932 R15 2.11995 -0.00003 0.00000 -0.00003 -0.00003 2.11991 R16 2.87491 0.00373 0.00000 0.00150 0.00145 2.87636 R17 2.11923 -0.00001 0.00000 -0.00001 -0.00001 2.11922 R18 2.12016 0.00004 0.00000 0.00004 0.00004 2.12020 R19 2.86847 0.00144 0.00000 0.00104 0.00105 2.86952 R20 2.12532 -0.00001 0.00000 -0.00001 -0.00001 2.12530 R21 2.11983 -0.00002 0.00000 -0.00002 -0.00002 2.11982 R22 2.86769 0.00309 0.00000 0.00115 0.00111 2.86880 R23 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 R24 2.12108 0.00002 0.00000 0.00001 0.00001 2.12109 R25 2.87247 0.00120 0.00000 0.00103 0.00103 2.87350 R26 2.12062 0.00000 0.00000 0.00000 0.00000 2.12063 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R28 2.87683 -0.00119 0.00000 -0.00039 -0.00037 2.87645 R29 2.12544 0.00001 0.00000 0.00001 0.00001 2.12545 R30 2.12397 -0.00001 0.00000 -0.00002 -0.00002 2.12395 R31 2.78451 -0.00105 0.00000 -0.00006 -0.00002 2.78450 R32 2.64346 -0.02092 0.00000 -0.00254 -0.00239 2.64107 R33 2.70303 -0.00743 0.00000 0.01248 0.01247 2.71550 R34 2.73783 0.07609 0.00000 0.02912 0.02926 2.76709 R35 2.03284 -0.00032 0.00000 0.00006 0.00006 2.03290 R36 2.69143 0.07096 0.00000 0.01831 0.01819 2.70961 R37 2.03359 -0.00022 0.00000 0.00022 0.00022 2.03381 R38 3.08921 -0.06092 0.00000 -0.06023 -0.06003 3.02919 R39 2.02989 -0.00510 0.00000 -0.00092 -0.00092 2.02898 R40 2.78160 0.04914 0.00000 0.03471 0.03444 2.81603 R41 2.03062 -0.00248 0.00000 -0.00048 -0.00048 2.03015 A1 1.87256 -0.00066 0.00000 0.00196 0.00194 1.87450 A2 1.90149 0.00246 0.00000 0.00075 0.00073 1.90222 A3 1.94371 0.00205 0.00000 -0.00004 -0.00001 1.94370 A4 1.90551 0.00069 0.00000 0.00497 0.00504 1.91055 A5 1.50327 0.00262 0.00000 0.00545 0.00549 1.50876 A6 2.26404 -0.00652 0.00000 -0.00893 -0.00906 2.25498 A7 1.89672 0.00147 0.00000 -0.00220 -0.00223 1.89449 A8 1.89040 -0.00004 0.00000 0.00361 0.00370 1.89409 A9 1.97828 -0.00241 0.00000 -0.00351 -0.00363 1.97465 A10 1.87219 -0.00035 0.00000 0.00064 0.00063 1.87282 A11 1.90784 -0.00051 0.00000 -0.00235 -0.00230 1.90554 A12 1.91537 0.00193 0.00000 0.00401 0.00402 1.91938 A13 1.90939 -0.00059 0.00000 -0.00065 -0.00064 1.90874 A14 1.91244 -0.00015 0.00000 0.00096 0.00097 1.91341 A15 1.95211 0.00127 0.00000 -0.00078 -0.00080 1.95131 A16 1.87122 0.00020 0.00000 0.00017 0.00017 1.87138 A17 1.90787 0.00036 0.00000 -0.00147 -0.00151 1.90636 A18 1.90903 -0.00112 0.00000 0.00180 0.00185 1.91088 A19 1.89641 0.00129 0.00000 0.00010 0.00006 1.89647 A20 1.90864 -0.00137 0.00000 -0.00055 -0.00051 1.90814 A21 1.97272 0.00011 0.00000 0.00088 0.00087 1.97359 A22 1.86499 0.00001 0.00000 -0.00020 -0.00020 1.86479 A23 1.90991 -0.00028 0.00000 -0.00005 -0.00004 1.90987 A24 1.90806 0.00024 0.00000 -0.00024 -0.00024 1.90782 A25 1.90303 -0.00184 0.00000 -0.00198 -0.00195 1.90108 A26 1.92465 -0.00247 0.00000 0.00040 0.00044 1.92509 A27 1.95737 0.00726 0.00000 0.00338 0.00326 1.96063 A28 1.86518 0.00113 0.00000 -0.00056 -0.00058 1.86460 A29 1.90364 -0.00350 0.00000 -0.00163 -0.00155 1.90209 A30 1.90756 -0.00089 0.00000 0.00017 0.00016 1.90772 A31 1.90198 -0.00332 0.00000 -0.00231 -0.00223 1.89975 A32 1.90993 -0.00116 0.00000 0.00090 0.00093 1.91087 A33 1.95560 0.00741 0.00000 0.00308 0.00289 1.95849 A34 1.86503 0.00113 0.00000 -0.00061 -0.00064 1.86439 A35 1.90323 -0.00183 0.00000 -0.00202 -0.00197 1.90126 A36 1.92569 -0.00255 0.00000 0.00073 0.00079 1.92647 A37 1.90989 -0.00027 0.00000 0.00017 0.00015 1.91004 A38 1.90706 0.00069 0.00000 -0.00065 -0.00067 1.90639 A39 1.97336 -0.00074 0.00000 0.00084 0.00091 1.97427 A40 1.86541 -0.00010 0.00000 -0.00009 -0.00007 1.86533 A41 1.89860 0.00137 0.00000 0.00100 0.00095 1.89956 A42 1.90641 -0.00092 0.00000 -0.00132 -0.00132 1.90510 A43 1.90601 -0.00080 0.00000 0.00055 0.00057 1.90658 A44 1.90891 -0.00010 0.00000 -0.00109 -0.00109 1.90783 A45 1.95690 0.00152 0.00000 0.00123 0.00119 1.95808 A46 1.87016 0.00023 0.00000 -0.00023 -0.00024 1.86992 A47 1.91163 0.00003 0.00000 0.00044 0.00045 1.91209 A48 1.90820 -0.00093 0.00000 -0.00097 -0.00095 1.90724 A49 1.91259 0.00067 0.00000 -0.00044 -0.00044 1.91215 A50 1.91071 0.00262 0.00000 0.00215 0.00213 1.91284 A51 1.97647 -0.00567 0.00000 -0.00405 -0.00404 1.97244 A52 1.87258 -0.00085 0.00000 0.00068 0.00068 1.87326 A53 1.90222 0.00213 0.00000 -0.00016 -0.00018 1.90205 A54 1.88630 0.00134 0.00000 0.00209 0.00210 1.88839 A55 1.90452 0.00353 0.00000 0.00455 0.00455 1.90907 A56 1.89632 0.00253 0.00000 -0.00091 -0.00096 1.89536 A57 1.94482 -0.01071 0.00000 -0.00835 -0.00829 1.93653 A58 1.87115 -0.00140 0.00000 0.00137 0.00138 1.87253 A59 1.92424 0.00423 0.00000 0.00396 0.00394 1.92818 A60 1.92105 0.00218 0.00000 -0.00027 -0.00029 1.92076 A61 2.12065 0.01726 0.00000 0.00633 0.00623 2.12687 A62 2.12229 0.01200 0.00000 0.00683 0.00659 2.12887 A63 2.03167 -0.03018 0.00000 -0.01689 -0.01695 2.01472 A64 2.09476 0.00895 0.00000 -0.00294 -0.00277 2.09199 A65 2.09008 -0.00369 0.00000 -0.00005 -0.00017 2.08991 A66 2.09639 -0.00540 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-0.00011 0.00000 -0.00826 -0.00825 -1.20168 D81 0.92601 -0.00252 0.00000 -0.01450 -0.01447 0.91154 D82 0.92135 -0.00036 0.00000 -0.00847 -0.00846 0.91289 D83 2.95614 0.00133 0.00000 -0.00483 -0.00484 2.95130 D84 -1.20761 -0.00107 0.00000 -0.01107 -0.01105 -1.21866 D85 -1.10835 -0.00121 0.00000 -0.01032 -0.01032 -1.11867 D86 0.92643 0.00048 0.00000 -0.00669 -0.00669 0.91974 D87 3.04587 -0.00192 0.00000 -0.01293 -0.01291 3.03296 D88 1.14726 -0.00382 0.00000 0.00149 0.00137 1.14863 D89 -1.84883 0.00636 0.00000 0.03430 0.03444 -1.81439 D90 -0.97026 -0.00400 0.00000 -0.00138 -0.00150 -0.97176 D91 2.31684 0.00618 0.00000 0.03144 0.03157 2.34841 D92 -3.03094 -0.00620 0.00000 -0.00532 -0.00543 -3.03636 D93 0.25616 0.00398 0.00000 0.02749 0.02764 0.28380 D94 -2.97502 -0.00653 0.00000 0.00715 0.00676 -2.96827 D95 0.09937 -0.00917 0.00000 -0.00084 -0.00121 0.09816 D96 0.02824 -0.01309 0.00000 -0.02227 -0.02255 0.00569 D97 3.10263 -0.01573 0.00000 -0.03026 -0.03051 3.07212 D98 3.03049 -0.00090 0.00000 -0.00076 -0.00095 3.02954 D99 -0.10363 0.00225 0.00000 -0.00845 -0.00853 -0.11216 D100 0.02736 0.00522 0.00000 0.02873 0.02843 0.05579 D101 -3.10675 0.00838 0.00000 0.02104 0.02085 -3.08591 D102 -0.59533 -0.03034 0.00000 -0.02890 -0.02898 -0.62431 D103 2.77516 -0.02663 0.00000 -0.10617 -0.10671 2.66845 D104 2.61371 -0.02777 0.00000 -0.02079 -0.02087 2.59284 D105 -0.29899 -0.02405 0.00000 -0.09806 -0.09860 -0.39759 D106 0.57284 0.01986 0.00000 -0.00719 -0.00725 0.56559 D107 -2.43157 0.01628 0.00000 -0.00092 -0.00094 -2.43251 D108 -2.57624 0.01670 0.00000 0.00050 0.00035 -2.57589 D109 0.70253 0.01313 0.00000 0.00677 0.00665 0.70919 D110 2.88188 0.01124 0.00000 0.05299 0.05309 2.93497 D111 0.98664 0.01567 0.00000 0.03924 0.03935 1.02599 D112 -0.48154 0.00884 0.00000 0.13091 0.13042 -0.35112 D113 -2.37678 0.01327 0.00000 0.11717 0.11667 -2.26010 D114 -2.68050 -0.02102 0.00000 -0.03573 -0.03568 -2.71617 D115 -0.97955 -0.01752 0.00000 -0.02364 -0.02376 -1.00330 D116 0.32331 -0.01732 0.00000 -0.04241 -0.04241 0.28090 D117 2.02426 -0.01383 0.00000 -0.03032 -0.03049 1.99377 Item Value Threshold Converged? Maximum Force 0.076091 0.000450 NO RMS Force 0.012886 0.000300 NO Maximum Displacement 0.233957 0.001800 NO RMS Displacement 0.033503 0.001200 NO Predicted change in Energy=-3.032969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 18:54:31 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449988 1.513497 1.756838 2 1 0 -0.559493 0.431198 1.473815 3 1 0 -1.383928 1.813424 2.307081 4 6 0 -0.318556 2.345698 0.489859 5 1 0 -0.445775 3.427729 0.758744 6 1 0 -1.157529 2.073291 -0.204364 7 6 0 1.016451 2.159193 -0.211182 8 1 0 1.415029 1.134406 0.013959 9 1 0 0.871057 2.222422 -1.321528 10 6 0 2.033048 3.198227 0.226381 11 1 0 2.060019 3.224212 1.350459 12 1 0 1.697064 4.212896 -0.114273 13 6 0 3.428188 2.926599 -0.305912 14 1 0 3.532401 3.405940 -1.314438 15 1 0 3.581195 1.824975 -0.452431 16 6 0 4.513688 3.467438 0.613860 17 1 0 5.439974 3.654728 0.010079 18 1 0 4.191807 4.458213 1.030454 19 6 0 4.845559 2.503338 1.739102 20 1 0 3.922932 1.925260 2.020970 21 1 0 5.599362 1.756452 1.375389 22 6 0 5.387411 3.195609 2.976761 23 1 0 6.388757 3.642845 2.741545 24 1 0 4.705121 4.041447 3.257640 25 6 0 5.519158 2.244251 4.155640 26 1 0 5.654169 1.195811 3.779013 27 1 0 6.434322 2.506298 4.750479 28 6 0 4.317772 2.283950 5.089475 29 1 0 4.430709 1.488893 5.876979 30 1 0 4.306008 3.276677 5.616360 31 6 0 3.062484 2.094040 4.341565 32 6 0 2.762719 0.890861 3.696764 33 6 0 2.178259 3.188220 4.048606 34 6 0 1.615783 0.815912 2.789547 35 1 0 3.416022 0.044486 3.815578 36 6 0 1.037100 2.991712 3.202965 37 1 0 2.376067 4.159563 4.467738 38 6 0 0.328671 1.680714 3.195743 39 1 0 1.550729 0.126150 1.969301 40 1 0 0.780066 3.745903 2.482365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124039 0.000000 3 H 1.124708 1.812340 0.000000 4 C 1.521535 2.165994 2.172701 0.000000 5 H 2.158818 3.082768 2.425584 1.122174 0.000000 6 H 2.158773 2.422892 2.534984 1.122509 1.807947 7 C 2.537808 2.882496 3.496144 1.519371 2.165189 8 H 2.580625 2.554294 3.681526 2.167724 3.045756 9 H 3.424043 3.615093 4.291741 2.170599 2.741231 10 C 3.368395 3.991718 4.233523 2.515208 2.545712 11 H 3.064608 3.831186 3.842683 2.677693 2.582741 12 H 3.923983 4.681380 4.594881 2.813206 2.443441 13 C 4.614331 5.029519 5.587786 3.874119 4.048730 14 H 5.373407 5.776421 6.310451 4.382862 4.486028 15 H 4.607421 4.774761 5.680448 4.045631 4.500251 16 C 5.455489 5.974566 6.354890 4.962284 4.961738 17 H 6.505973 6.966152 7.431840 5.924898 5.937514 18 H 5.544839 6.244058 6.301865 5.009824 4.758455 19 C 5.387292 5.794716 6.293257 5.315407 5.460203 20 H 4.400198 4.756441 5.315743 4.528940 4.789179 21 H 6.066232 6.300594 7.045398 6.012748 6.302151 22 C 6.196204 6.728037 6.943337 6.282125 6.244961 23 H 7.229952 7.758865 7.996885 7.193103 7.119593 24 H 5.934482 6.628128 6.553179 5.981096 5.757852 25 C 6.474485 6.886897 7.159286 6.893994 6.965627 26 H 6.438233 6.671444 7.216844 6.914783 7.163296 27 H 7.572401 7.997250 8.220419 7.986241 8.007417 28 C 5.867844 6.347708 6.361799 6.531142 6.538719 29 H 6.387282 6.738597 6.830775 7.232614 7.330451 30 H 6.373712 6.995035 6.742981 6.966658 6.796962 31 C 4.399467 4.909965 4.897801 5.131317 5.188759 32 C 3.804270 4.023665 4.469566 4.679214 5.036080 33 C 3.868408 4.661117 4.196683 4.428162 4.214987 34 C 2.412575 2.571182 3.197822 3.372014 3.898175 35 H 4.619787 4.630131 5.333312 5.504821 5.975286 36 C 2.547122 3.477830 2.837665 3.100981 2.891928 37 H 4.726228 5.610864 4.930555 5.135623 4.717522 38 C 1.644603 2.305464 1.933992 2.860579 3.096901 39 H 2.443919 2.188972 3.401940 3.257202 4.043748 40 H 2.650105 3.714682 2.906556 2.671633 2.138876 6 7 8 9 10 6 H 0.000000 7 C 2.175688 0.000000 8 H 2.747221 1.122382 0.000000 9 H 2.320659 1.121609 1.806435 0.000000 10 C 3.410397 1.518065 2.164816 2.167589 0.000000 11 H 3.754292 2.159172 2.563111 3.091396 1.124702 12 H 3.568575 2.165715 3.094041 2.470170 1.121822 13 C 4.665539 2.532659 2.714238 2.840116 1.517739 14 H 5.000366 3.016878 3.377539 2.912648 2.159936 15 H 4.751706 2.597656 2.320923 2.873698 2.177927 16 C 5.897104 3.823985 3.924870 4.308660 2.525111 17 H 6.787781 4.674734 4.748918 4.969877 3.444172 18 H 5.985651 4.112181 4.448758 4.643055 2.625707 19 C 6.324482 4.310929 4.076596 5.024245 3.268243 20 H 5.548434 3.672174 3.308040 4.535917 2.900458 21 H 6.946337 4.866465 4.443994 5.463274 4.014665 22 C 7.363111 5.508396 5.367176 6.310296 4.337782 23 H 8.251565 6.307257 6.202416 6.997941 5.049350 24 H 7.087297 5.402026 5.458669 6.243211 4.127896 25 C 7.976028 6.273017 5.935416 7.183641 5.338737 26 H 7.939553 6.193399 5.670072 7.067362 5.453750 27 H 9.076022 7.354718 7.036335 8.240132 6.349602 28 C 7.618926 6.245898 5.958878 7.279051 5.450280 29 H 8.279654 7.012287 6.602651 8.063975 6.371802 30 H 8.073364 6.784556 6.658377 7.813106 5.850160 31 C 6.202775 4.991794 4.728973 6.073670 4.383345 32 C 5.655554 4.464320 3.929203 5.525820 4.230829 33 C 5.518905 4.533706 4.591193 5.610694 3.824996 34 C 4.270335 3.341852 2.801005 4.408381 3.524111 35 H 6.418205 5.142443 4.432179 6.132708 4.974036 36 C 4.155693 3.514244 3.709741 4.592430 3.145571 37 H 6.218310 5.267099 5.469125 6.287542 4.362447 38 C 3.731439 3.508436 3.406227 4.581852 3.744978 39 H 3.981311 3.028733 2.204168 3.960538 3.564836 40 H 3.710851 3.135079 3.649127 4.098643 2.638064 11 12 13 14 15 11 H 0.000000 12 H 1.804071 0.000000 13 C 2.168877 2.165197 0.000000 14 H 3.050018 2.336672 1.121495 0.000000 15 H 2.742673 3.060469 1.121809 1.801356 0.000000 16 C 2.573369 3.003208 1.522103 2.164495 2.168917 17 H 3.661429 3.786343 2.162707 2.335610 2.648956 18 H 2.483884 2.755780 2.171365 2.653415 3.083137 19 C 2.903435 4.033684 2.523920 3.444296 2.619467 20 H 2.367975 3.840186 2.581053 3.670133 2.498911 21 H 3.831696 4.845735 2.984965 3.772043 2.723715 22 C 3.703676 4.920165 3.832345 4.679710 4.111011 23 H 4.565999 5.522015 4.308709 4.966477 4.624774 24 H 3.361811 4.521902 3.946182 4.762672 4.465488 25 C 4.560154 6.059383 4.974254 5.934516 5.016554 26 H 4.788549 6.318161 4.963591 5.943889 4.753755 27 H 5.586597 7.001422 5.897507 6.783341 5.972839 28 C 4.467860 6.137421 5.505866 6.548722 5.609449 29 H 5.396377 7.126578 6.426523 7.496566 6.395003 30 H 4.821320 6.365787 5.997202 6.975037 6.281960 31 C 3.350961 5.119416 4.735604 5.825142 4.829478 32 C 3.382818 5.166773 4.539658 5.659521 4.331084 33 C 2.700976 4.314055 4.537907 5.535643 4.907749 34 C 2.840463 4.469707 4.161933 5.217697 3.923197 35 H 4.245728 5.981152 5.029255 6.134328 4.627453 36 C 2.128896 3.595957 4.246618 5.177358 4.603870 37 H 3.269893 4.632355 5.041319 5.944630 5.577697 38 C 2.963954 4.386417 4.839507 5.795000 4.889673 39 H 3.200051 4.589574 4.067427 5.046482 3.587978 40 H 1.786519 2.793116 3.931705 4.701770 4.488799 16 17 18 19 20 16 C 0.000000 17 H 1.121443 0.000000 18 H 1.121959 1.801298 0.000000 19 C 1.518485 2.160683 2.179704 0.000000 20 H 2.169623 3.055513 2.732995 1.124662 0.000000 21 H 2.164738 2.343701 3.065894 1.121759 1.804353 22 C 2.533887 3.002459 2.609933 1.518105 2.161486 23 H 2.841426 2.891581 2.901595 2.164447 3.090246 24 H 2.712141 3.352047 2.323262 2.165978 2.572823 25 C 3.879609 4.379657 4.053428 2.522007 2.684494 26 H 4.059456 4.505222 4.509584 2.554352 2.572935 27 H 4.660927 4.977853 4.762083 3.404786 3.754318 28 C 4.633590 5.379464 4.606401 3.398778 3.114526 29 H 5.623340 6.334823 5.688826 4.280564 3.913701 30 H 5.010442 5.732294 4.737046 3.990276 3.860039 31 C 4.229421 5.181697 4.222338 3.181147 2.480729 32 C 4.382800 5.329006 4.677339 3.281882 2.285686 33 C 4.162892 5.212113 3.844021 3.594074 2.958084 34 C 4.490218 5.514414 4.795483 3.792400 2.672883 35 H 4.813779 5.622460 5.276337 3.521545 2.648563 36 C 4.360785 5.478997 4.101537 4.109229 3.295824 37 H 4.461036 5.432597 3.898849 4.035707 3.656716 38 C 5.231909 6.338029 5.227504 4.816720 3.789275 39 H 4.666963 5.604966 5.159795 4.069388 2.977719 40 H 4.184350 5.275913 3.775633 4.315628 3.661316 21 22 23 24 25 21 H 0.000000 22 C 2.163444 0.000000 23 H 2.459269 1.121624 0.000000 24 H 3.092529 1.122432 1.805511 0.000000 25 C 2.823858 1.520591 2.170698 2.167711 0.000000 26 H 2.468750 2.171166 2.757523 3.044695 1.122187 27 H 3.556776 2.171923 2.308599 2.752342 1.122509 28 C 3.964235 2.537481 3.412967 2.567966 1.522153 29 H 4.658503 3.498489 4.278365 3.667665 2.172164 30 H 4.687183 2.853680 3.568821 2.511518 2.161328 31 C 3.917642 2.912289 4.002868 2.768671 2.468274 32 C 3.766241 3.566409 4.651237 3.727190 3.104865 33 C 4.571651 3.383425 4.432086 2.781843 3.473347 34 C 4.330515 4.463540 5.547534 4.490790 4.375238 35 H 3.694905 3.810455 4.789455 4.236598 3.062318 36 C 5.067557 4.360957 5.410833 3.815666 4.642750 37 H 5.072199 3.495771 4.398684 2.627314 3.693893 38 C 5.576703 5.285235 6.385992 4.972947 5.308496 39 H 4.404775 5.015644 6.030756 5.190332 5.001486 40 H 5.330003 4.666356 5.615622 4.011789 5.245360 26 27 28 29 30 26 H 0.000000 27 H 1.808248 0.000000 28 C 2.165020 2.155027 0.000000 29 H 2.446265 2.513679 1.124737 0.000000 30 H 3.085998 2.423418 1.123945 1.810978 0.000000 31 C 2.800020 3.421470 1.473493 2.143767 2.137774 32 C 2.908650 4.147363 2.509687 2.809479 3.429097 33 C 4.015510 4.367117 2.545314 3.362170 2.644426 34 C 4.175157 5.470007 3.839994 4.231897 4.613409 35 H 2.517179 4.005583 2.729682 2.713904 3.805515 36 C 4.987426 5.635639 3.850020 4.574429 4.073259 37 H 4.472597 4.391203 2.770325 3.652396 2.413191 38 C 5.379244 6.354350 4.456797 4.904339 4.921960 39 H 4.610580 6.103239 4.695541 5.041954 5.551433 40 H 5.651650 6.217039 4.631381 5.472175 4.740714 31 32 33 34 35 31 C 0.000000 32 C 1.397594 0.000000 33 C 1.436979 2.396507 0.000000 34 C 2.476958 1.464283 2.743986 0.000000 35 H 2.145303 1.075765 3.386653 2.211040 0.000000 36 C 2.490865 2.763182 1.433865 2.289081 3.836757 37 H 2.180246 3.380580 1.076247 3.817639 4.294261 38 C 2.992905 2.607581 2.533955 1.602977 3.548686 39 H 3.433021 2.244511 3.754141 1.073688 2.625781 40 H 3.375605 3.681976 2.172342 3.062292 4.735632 36 37 38 39 40 36 C 0.000000 37 H 2.180908 0.000000 38 C 1.490181 3.457528 0.000000 39 H 3.161832 4.815786 2.326855 0.000000 40 H 1.074307 2.580706 2.231070 3.736277 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): 0.7423826 0.4616324 0.3274536 Leave Link 202 at Tue Nov 17 18:54:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 18:54:32 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= 556.704841236 ECS= 6.263994411 EG= 0.725474040 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.694309686 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 651.1341611944 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 18:54:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 18:54:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:54:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 18:54:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.162427811419775 DIIS: error= 4.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.162427811419775 IErMin= 1 ErrMin= 4.47D-03 ErrMax= 4.47D-03 EMaxC= 1.00D-01 BMatC= 7.63D-04 BMatP= 7.63D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.67D-04 MaxDP=1.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.159358851219281 Delta-E= -0.003068960200 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.159358851219281 IErMin= 2 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 7.63D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.531D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.519D+00 0.152D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=4.92D-04 MaxDP=9.34D-03 DE=-3.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.158534583710207 Delta-E= -0.000824267509 Rises=F Damp=F DIIS: error= 5.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.158534583710207 IErMin= 3 ErrMin= 5.72D-04 ErrMax= 5.72D-04 EMaxC= 1.00D-01 BMatC= 9.16D-06 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03 Coeff-Com: 0.178D+00-0.680D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D+00-0.676D+00 0.150D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=3.90D-03 DE=-8.24D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.158435684786355 Delta-E= -0.000098898924 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.158435684786355 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 9.16D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.128D-02 0.408D-01-0.390D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.128D-02 0.407D-01-0.390D+00 0.135D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.44D-03 DE=-9.89D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.158410564721294 Delta-E= -0.000025120065 Rises=F Damp=F DIIS: error= 9.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.158410564721294 IErMin= 5 ErrMin= 9.71D-05 ErrMax= 9.71D-05 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 1.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.100D+00-0.800D-01-0.887D+00 0.190D+01 Coeff: -0.300D-01 0.100D+00-0.800D-01-0.887D+00 0.190D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.50D-03 DE=-2.51D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.158394158772239 Delta-E= -0.000016405949 Rises=F Damp=F DIIS: error= 5.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.158394158772239 IErMin= 6 ErrMin= 5.72D-05 ErrMax= 5.72D-05 EMaxC= 1.00D-01 BMatC= 3.04D-07 BMatP= 7.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-02-0.312D-01 0.904D-01-0.965D-01-0.574D+00 0.160D+01 Coeff: 0.835D-02-0.312D-01 0.904D-01-0.965D-01-0.574D+00 0.160D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.20D-05 MaxDP=1.04D-03 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.158388352430734 Delta-E= -0.000005806342 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.158388352430734 IErMin= 7 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 9.41D-08 BMatP= 3.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-02-0.117D-01 0.293D-01-0.289D-02-0.108D+00-0.296D+00 Coeff-Com: 0.139D+01 Coeff: 0.326D-02-0.117D-01 0.293D-01-0.289D-02-0.108D+00-0.296D+00 Coeff: 0.139D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.78D-05 MaxDP=5.55D-04 DE=-5.81D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.158386987956874 Delta-E= -0.000001364474 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.158386987956874 IErMin= 8 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 9.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.434D-02 0.635D-02 0.371D-02 0.283D-01-0.161D+00 Coeff-Com: -0.134D+00 0.126D+01 Coeff: 0.129D-02-0.434D-02 0.635D-02 0.371D-02 0.283D-01-0.161D+00 Coeff: -0.134D+00 0.126D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.27D-04 DE=-1.36D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.158386787966151 Delta-E= -0.000000199991 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.158386787966151 IErMin= 9 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-04-0.996D-04 0.459D-03-0.271D-02 0.820D-02 0.200D-01 Coeff-Com: -0.773D-01-0.174D+00 0.123D+01 Coeff: 0.160D-04-0.996D-04 0.459D-03-0.271D-02 0.820D-02 0.200D-01 Coeff: -0.773D-01-0.174D+00 0.123D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=4.98D-05 DE=-2.00D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.158386770345715 Delta-E= -0.000000017620 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.158386770345715 IErMin=10 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 2.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.625D-05-0.319D-03-0.697D-03 0.366D-02-0.470D-02 Coeff-Com: 0.188D-01-0.326D-02-0.336D+00 0.132D+01 Coeff: 0.269D-04-0.625D-05-0.319D-03-0.697D-03 0.366D-02-0.470D-02 Coeff: 0.188D-01-0.326D-02-0.336D+00 0.132D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=1.08D-05 DE=-1.76D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.158386768322202 Delta-E= -0.000000002024 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.158386768322202 IErMin=11 ErrMin= 4.80D-07 ErrMax= 4.80D-07 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-04-0.125D-03 0.320D-03-0.439D-04-0.729D-03 0.154D-02 Coeff-Com: -0.633D-02 0.343D-03 0.982D-01-0.609D+00 0.152D+01 Coeff: 0.300D-04-0.125D-03 0.320D-03-0.439D-04-0.729D-03 0.154D-02 Coeff: -0.633D-02 0.343D-03 0.982D-01-0.609D+00 0.152D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.88D-07 MaxDP=6.00D-06 DE=-2.02D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.158386768001037 Delta-E= -0.000000000321 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.158386768001037 IErMin=12 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 3.59D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.380D-04 0.632D-04-0.638D-04 0.961D-04-0.560D-03 Coeff-Com: 0.176D-02-0.698D-03-0.283D-01 0.197D+00-0.723D+00 0.155D+01 Coeff: 0.110D-04-0.380D-04 0.632D-04-0.638D-04 0.961D-04-0.560D-03 Coeff: 0.176D-02-0.698D-03-0.283D-01 0.197D+00-0.723D+00 0.155D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.69D-06 DE=-3.21D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.158386767956245 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.158386767956245 IErMin=13 ErrMin= 6.97D-08 ErrMax= 6.97D-08 EMaxC= 1.00D-01 BMatC= 4.87D-13 BMatP= 3.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-05-0.289D-04 0.553D-04-0.101D-04-0.122D-03 0.194D-03 Coeff-Com: -0.268D-03 0.319D-03 0.488D-02-0.356D-01 0.167D+00-0.636D+00 Coeff-Com: 0.150D+01 Coeff: 0.853D-05-0.289D-04 0.553D-04-0.101D-04-0.122D-03 0.194D-03 Coeff: -0.268D-03 0.319D-03 0.488D-02-0.356D-01 0.167D+00-0.636D+00 Coeff: 0.150D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=9.02D-07 DE=-4.48D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.158386767952948 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.158386767952948 IErMin=14 ErrMin= 2.86D-08 ErrMax= 2.86D-08 EMaxC= 1.00D-01 BMatC= 6.79D-14 BMatP= 4.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.785D-05 0.197D-04-0.420D-04 0.334D-04-0.182D-04 Coeff-Com: 0.728D-04-0.256D-04-0.105D-02 0.775D-02-0.305D-01 0.129D+00 Coeff-Com: -0.622D+00 0.152D+01 Coeff: 0.208D-05-0.785D-05 0.197D-04-0.420D-04 0.334D-04-0.182D-04 Coeff: 0.728D-04-0.256D-04-0.105D-02 0.775D-02-0.305D-01 0.129D+00 Coeff: -0.622D+00 0.152D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=3.04D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.158386767950219 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.158386767950219 IErMin=15 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 7.10D-15 BMatP= 6.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-06-0.101D-05 0.328D-05-0.106D-04 0.136D-04 0.561D-05 Coeff-Com: -0.279D-04 0.302D-04 0.233D-03-0.215D-02 0.786D-02-0.230D-01 Coeff-Com: 0.122D+00-0.547D+00 0.144D+01 Coeff: 0.257D-06-0.101D-05 0.328D-05-0.106D-04 0.136D-04 0.561D-05 Coeff: -0.279D-04 0.302D-04 0.233D-03-0.215D-02 0.786D-02-0.230D-01 Coeff: 0.122D+00-0.547D+00 0.144D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=6.05D-09 MaxDP=1.08D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.05D-09 MaxDP=1.08D-07 DE=-2.73D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.158386767950 A.U. after 16 cycles Convg = 0.6045D-08 -V/T = 1.0011 KE=-1.434052700267D+02 PE=-1.099552274177D+03 EE= 5.919817697769D+02 Leave Link 502 at Tue Nov 17 18:54:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 18:54:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 18:54:33 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.8975583767 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 18:54:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.967D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 18:54:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 18:54:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.896685243987 Leave Link 401 at Tue Nov 17 18:54:34 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 18:54:36 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000576 CU -0.000700 UV -0.000532 TOTAL -230.529736 ITN= 1 MaxIt= 64 E= -230.5279279901 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5305733439 DE=-2.65D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5312728653 DE=-7.00D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5315286053 DE=-2.56D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5316636563 DE=-1.35D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5317312432 DE=-6.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5317699198 DE=-3.87D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5317917552 DE=-2.18D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5318046382 DE=-1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5318121850 DE=-7.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5318166906 DE=-4.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5318193794 DE=-2.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5318210016 DE=-1.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5318219833 DE=-9.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5318225828 DE=-5.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5318229509 DE=-3.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5318231791 DE=-2.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5318233218 DE=-1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5318234118 DE=-9.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5318234693 DE=-5.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5318235063 DE=-3.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5318235305 DE=-2.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5318235464 DE=-1.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5318235571 DE=-1.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5318235643 DE=-7.19D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6052463057 ( 1) 0.8605605 ( 3)-0.2481901 ( 13)-0.1943694 ( 31)-0.1887728 ( 2) 0.1536857 ( 64) 0.1283891 ( 17) 0.1184186 ( 9)-0.1086849 ( 36) 0.0969488 ( 101)-0.0745897 ( 67) 0.0621614 ( 41) 0.0529459 ( 78)-0.0528705 ( 62)-0.0483643 ( 105)-0.0447733 ( 69)-0.0440656 ( 43)-0.0417675 ( 23) 0.0417316 ( 42)-0.0398442 ( 4)-0.0374582 ( 73) 0.0371005 ( 60)-0.0325699 ( 142)-0.0314857 ( 48)-0.0312387 ( 30)-0.0310802 ( 20)-0.0301877 ( 88) 0.0292546 ( 10)-0.0285565 ( 6)-0.0274926 ( 171) 0.0273373 ( 29)-0.0272615 ( 135) 0.0264893 ( 160) 0.0262306 ( 57)-0.0258841 ( 84) 0.0251873 ( 11)-0.0250769 ( 14)-0.0213707 ( 93) 0.0197049 ( 50)-0.0194636 ( 116) 0.0184180 ( 8) 0.0176678 ( 47) 0.0174588 ( 85) 0.0170937 ( 34)-0.0169055 ( 7) 0.0168664 ( 55)-0.0164572 ( 51)-0.0163317 ( 95)-0.0158088 ( 145) 0.0155088 ( 152) 0.0153073 ( ( 2) EIGENVALUE -230.5318235692 ( 4) 0.8030215 ( 5)-0.2624030 ( 6)-0.2431709 ( 20) 0.1905431 ( 7)-0.1668309 ( 47)-0.1419809 ( 22) 0.1339383 ( 24) 0.1267264 ( 37) 0.1035154 ( 21)-0.1031997 ( 19)-0.0788209 ( 71)-0.0724422 ( 70)-0.0723865 ( 49)-0.0710282 ( 137)-0.0688629 ( 106) 0.0681745 ( 45) 0.0675045 ( 58) 0.0638204 ( 113) 0.0627069 ( 16) 0.0522430 ( 76) 0.0514155 ( 52)-0.0509916 ( 26) 0.0476229 ( 99)-0.0455711 ( 44) 0.0398416 ( 25) 0.0394683 ( 72)-0.0384879 ( 39)-0.0376707 ( 103) 0.0345549 ( 61)-0.0337551 ( 1) 0.0332869 ( 166)-0.0329429 ( 108)-0.0324121 ( 56) 0.0314207 ( 18) 0.0314104 ( 9)-0.0311148 ( 2)-0.0304117 ( 125)-0.0298984 ( 3)-0.0280034 ( 154)-0.0262572 ( 112) 0.0257160 ( 107)-0.0252172 ( 63) 0.0251826 ( 35)-0.0241987 ( 150) 0.0238539 ( 66) 0.0237044 ( 102)-0.0234472 ( 149) 0.0231472 ( 86)-0.0224720 ( 28) 0.0218896 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189004D+01 2 -0.217382D-02 0.107090D+01 3 -0.241405D-01 -0.161825D-01 0.169329D+01 4 -0.664484D-01 -0.941176D-01 -0.289236D+00 0.961701D+00 5 0.831796D-02 -0.232448D+00 -0.135068D-01 -0.281920D-01 0.273713D+00 6 -0.120285D-01 -0.125669D-01 0.821389D-01 -0.188398D-01 0.364888D-02 6 6 0.110352D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192957D+01 2 0.217358D-02 0.180435D+01 3 0.241405D-01 0.161819D-01 0.175511D+01 4 0.664485D-01 0.941166D-01 0.289235D+00 0.251376D+00 5 -0.831780D-02 0.232448D+00 0.135075D-01 0.281920D-01 0.190144D+00 6 0.120284D-01 0.125669D-01 -0.821390D-01 0.188398D-01 -0.364869D-02 6 6 0.694471D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.190981D+01 2 -0.121570D-06 0.143763D+01 3 0.950122D-08 -0.293344D-06 0.172420D+01 4 0.515042D-07 -0.507764D-06 -0.272203D-06 0.606538D+00 5 0.809323D-07 -0.383942D-07 0.345479D-06 0.278011D-07 0.231929D+00 6 -0.229531D-07 0.256475D-07 -0.389111D-07 -0.241969D-07 0.961681D-07 6 6 0.898996D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:00:05 2009, MaxMem= 104857600 cpu: 329.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:00:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:00:06 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0734227 Derivative Coupling -0.0014158235 0.0052060499 0.0000844558 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000090654 0.0015028444 -0.0005216136 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0134690629 0.0602479550 0.0081431007 -0.0383267506 -0.0348255212 -0.0400033250 0.0534115566 -0.0222324978 0.0336979833 0.0614217213 -0.0215626985 0.0216664701 0.0033042666 0.0016356800 -0.0039287956 -0.0476104038 -0.0481938614 -0.0390849635 -0.0044631779 -0.0020454478 0.0063555301 -0.0111804257 0.0585280709 0.0132441151 -0.0042316606 0.0002073135 0.0016425298 0.0025688260 0.0015321131 -0.0012954871 Unscaled Gradient Difference -0.0024650699 0.0009640210 0.0017701061 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011518214 0.0002685639 -0.0009413997 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0224102778 0.0067632583 0.0010336810 -0.0227629781 -0.0117046232 -0.0225001241 -0.0159377984 -0.0067009313 -0.0114232516 0.0147336168 -0.0274837667 0.0341503324 0.0056390007 0.0029072499 -0.0072954679 -0.0093283091 0.0043207752 0.0364844796 0.0048147023 0.0021000672 -0.0070902582 0.0674756305 0.0343116134 -0.0496824082 -0.0065953238 -0.0160363781 0.0115866766 -0.0143150145 0.0102901504 0.0139076339 Gradient of iOther State 0.0034950571 -0.0121185588 -0.0622592960 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011702655 0.0001267859 -0.0084323699 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0475472103 -0.0179377192 0.0128564516 0.0179939340 0.0134987536 0.0336251896 -0.0091436539 0.0141402589 -0.0018596501 0.0303185414 -0.0076944588 -0.0918130894 -0.0063548065 -0.0023524550 0.0110968651 0.0190454561 0.0150310140 -0.0403211549 -0.0064949012 -0.0035000776 0.0119363456 -0.1179360851 -0.0012240064 0.1645291555 0.0040463947 0.0147537695 -0.0119424380 0.0186531186 -0.0127233062 -0.0174160091 Gradient of iVec State. 0.0010299873 -0.0111545377 -0.0604891899 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000184441 0.0003953498 -0.0093737695 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0251369325 -0.0111744609 0.0138901326 -0.0047690441 0.0017941304 0.0111250655 -0.0250814523 0.0074393277 -0.0132829017 0.0450521582 -0.0351782256 -0.0576627570 -0.0007158058 0.0005547950 0.0038013972 0.0097171470 0.0193517892 -0.0038366753 -0.0016801989 -0.0014000104 0.0048460874 -0.0504604546 0.0330876070 0.1148467473 -0.0025489291 -0.0012826086 -0.0003557613 0.0043381040 -0.0024331558 -0.0035083752 The angle between DerCp and UGrDif has cos= 0.170 and it is: 1.400 rad or : 80.21 degrees. The length**2 of DerCp is:0.0273 and GrDif is:0.0150 But the length of DerCp is:0.1654 and GrDif is:0.1226 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1654) and UGrDif(L=0.1226) is 80.21 degs Angle of Force (L=0.1727) and UGrDif(L=0.1226) is 115.26 degs Angle of Force (L=0.1727) and DerCp (L=0.1654) is 86.26 degs Projected Gradient of iVec State. -0.0003253299 -0.0113142021 -0.0593777736 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007142538 0.0003430856 -0.0098941884 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0129041582 -0.0158115919 0.0133392944 -0.0135407254 -0.0004750423 0.0027688292 -0.0431192518 0.0064804112 -0.0255317207 0.0453018352 -0.0494325881 -0.0391908134 0.0023748593 0.0021582836 -0.0002484652 0.0108521272 0.0292398095 0.0251234746 0.0020385634 0.0002366648 -0.0005980818 -0.0059590629 0.0461973884 0.0813373063 -0.0061093336 -0.0114957096 0.0067577514 -0.0051320934 0.0038734907 0.0055143873 Projected Ivec Gradient: RMS= 0.01409 MAX= 0.08134 Leave Link 1003 at Tue Nov 17 19:01:26 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.114846747 RMS 0.015766055 Leave Link 716 at Tue Nov 17 19:01:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:01:27 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.625025420 ECS= 2.030590844 EG= 0.220069941 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.875686204 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 118.1601080392 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:01:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:01:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:01:29 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 Tue Nov 17 19:01:30 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= 0.209910704930877 DIIS: error= 4.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.209910704930877 IErMin= 1 ErrMin= 4.44D-03 ErrMax= 4.44D-03 EMaxC= 1.00D-01 BMatC= 5.21D-04 BMatP= 5.21D-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=1.72D-03 MaxDP=1.09D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.207613514466658 Delta-E= -0.002297190464 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.207613514466658 IErMin= 2 ErrMin= 2.20D-03 ErrMax= 2.20D-03 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 5.21D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.619D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.284 Goal= None Shift= 0.000 RMSDP=1.43D-03 MaxDP=9.79D-03 DE=-2.30D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.206883694149227 Delta-E= -0.000729820317 Rises=F Damp=F DIIS: error= 4.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.206883694149227 IErMin= 3 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 7.24D-06 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.246D+00-0.808D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.245D+00-0.804D+00 0.156D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.79D-04 MaxDP=3.69D-03 DE=-7.30D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.206795963847412 Delta-E= -0.000087730302 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.206795963847412 IErMin= 4 ErrMin= 1.39D-04 ErrMax= 1.39D-04 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 7.24D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: -0.773D-01 0.290D+00-0.828D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.772D-01 0.290D+00-0.827D+00 0.161D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=1.87D-03 DE=-8.77D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.206770007748460 Delta-E= -0.000025956099 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.206770007748460 IErMin= 5 ErrMin= 9.30D-05 ErrMax= 9.30D-05 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-01 0.561D-01 0.131D+00-0.144D+01 0.228D+01 Coeff: -0.268D-01 0.561D-01 0.131D+00-0.144D+01 0.228D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.81D-04 MaxDP=2.07D-03 DE=-2.60D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.206754043051433 Delta-E= -0.000015964697 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.206754043051433 IErMin= 6 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 5.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-01-0.743D-01 0.606D-01 0.571D+00-0.146D+01 0.187D+01 Coeff: 0.252D-01-0.743D-01 0.606D-01 0.571D+00-0.146D+01 0.187D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=9.31D-04 DE=-1.60D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.206751543379326 Delta-E= -0.000002499672 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.206751543379326 IErMin= 7 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.867D-02 0.276D-01-0.369D-01-0.104D+00 0.375D+00-0.800D+00 Coeff-Com: 0.155D+01 Coeff: -0.867D-02 0.276D-01-0.369D-01-0.104D+00 0.375D+00-0.800D+00 Coeff: 0.155D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=4.07D-05 MaxDP=2.09D-04 DE=-2.50D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.206751377995289 Delta-E= -0.000000165384 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.206751377995289 IErMin= 8 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 9.87D-10 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.941D-02 0.987D-02 0.486D-01-0.148D+00 0.302D+00 Coeff-Com: -0.732D+00 0.153D+01 Coeff: 0.307D-02-0.941D-02 0.987D-02 0.486D-01-0.148D+00 0.302D+00 Coeff: -0.732D+00 0.153D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=8.44D-06 MaxDP=3.63D-05 DE=-1.65D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.206751366623038 Delta-E= -0.000000011372 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.206751366623038 IErMin= 9 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 9.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.437D-02-0.532D-02-0.178D-01 0.639D-01-0.144D+00 Coeff-Com: 0.364D+00-0.990D+00 0.173D+01 Coeff: -0.139D-02 0.437D-02-0.532D-02-0.178D-01 0.639D-01-0.144D+00 Coeff: 0.364D+00-0.990D+00 0.173D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=1.72D-05 DE=-1.14D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.206751365322106 Delta-E= -0.000000001301 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.206751365322106 IErMin=10 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-03-0.228D-02 0.310D-02 0.675D-02-0.283D-01 0.669D-01 Coeff-Com: -0.171D+00 0.483D+00-0.101D+01 0.165D+01 Coeff: 0.719D-03-0.228D-02 0.310D-02 0.675D-02-0.283D-01 0.669D-01 Coeff: -0.171D+00 0.483D+00-0.101D+01 0.165D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=6.70D-07 MaxDP=4.12D-06 DE=-1.30D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.206751365239882 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.206751365239882 IErMin=11 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 7.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.889D-03-0.120D-02-0.284D-02 0.122D-01-0.303D-01 Coeff-Com: 0.803D-01-0.231D+00 0.503D+00-0.104D+01 0.171D+01 Coeff: -0.279D-03 0.889D-03-0.120D-02-0.284D-02 0.122D-01-0.303D-01 Coeff: 0.803D-01-0.231D+00 0.503D+00-0.104D+01 0.171D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.10D-06 DE=-8.22D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.206751365232663 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.22D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.206751365232663 IErMin=12 ErrMin= 3.22D-08 ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 5.35D-14 BMatP= 6.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-03-0.445D-03 0.624D-03 0.123D-02-0.560D-02 0.140D-01 Coeff-Com: -0.370D-01 0.106D+00-0.229D+00 0.485D+00-0.101D+01 0.167D+01 Coeff: 0.140D-03-0.445D-03 0.624D-03 0.123D-02-0.560D-02 0.140D-01 Coeff: -0.370D-01 0.106D+00-0.229D+00 0.485D+00-0.101D+01 0.167D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=3.60D-07 DE=-7.22D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.206751365232279 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.75D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.206751365232279 IErMin=13 ErrMin= 6.75D-09 ErrMax= 6.75D-09 EMaxC= 1.00D-01 BMatC= 3.48D-15 BMatP= 5.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-04 0.154D-03-0.210D-03-0.487D-03 0.208D-02-0.513D-02 Coeff-Com: 0.135D-01-0.386D-01 0.828D-01-0.175D+00 0.385D+00-0.804D+00 Coeff-Com: 0.154D+01 Coeff: -0.483D-04 0.154D-03-0.210D-03-0.487D-03 0.208D-02-0.513D-02 Coeff: 0.135D-01-0.386D-01 0.828D-01-0.175D+00 0.385D+00-0.804D+00 Coeff: 0.154D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=7.32D-08 DE=-3.84D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.206751365231966 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.26D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.206751365231966 IErMin=14 ErrMin= 2.26D-09 ErrMax= 2.26D-09 EMaxC= 1.00D-01 BMatC= 2.86D-16 BMatP= 3.48D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05-0.518D-05 0.753D-05 0.175D-04-0.635D-04 0.143D-03 Coeff-Com: -0.334D-03 0.890D-03-0.166D-02 0.260D-02-0.105D-01 0.505D-01 Coeff-Com: -0.391D+00 0.135D+01 Coeff: 0.161D-05-0.518D-05 0.753D-05 0.175D-04-0.635D-04 0.143D-03 Coeff: -0.334D-03 0.890D-03-0.166D-02 0.260D-02-0.105D-01 0.505D-01 Coeff: -0.391D+00 0.135D+01 Gap= 0.285 Goal= None Shift= 0.000 RMSDP=3.56D-09 MaxDP=2.38D-08 DE=-3.13D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.56D-09 MaxDP=2.38D-08 DE=-3.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.206751365232 A.U. after 15 cycles Convg = 0.3555D-08 -V/T = 1.0042 KE=-4.923938226853D+01 PE=-1.664723779954D+02 EE= 9.775840359003D+01 Leave Link 502 at Tue Nov 17 19:01:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:01:30 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: 0.206751365232 ONIOM: gridpoint 2 method: high system: model energy: -230.531823569183 ONIOM: gridpoint 3 method: low system: real energy: 0.158386767950 ONIOM: extrapolated energy = -230.580188166464 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=0.1660) and UGrDif(L=0.1220) is 80.06 degs Angle of Force (L=0.1554) and UGrDif(L=0.1220) is 115.45 degs Angle of Force (L=0.1554) and DerCp (L=0.1660) is 86.59 degs Conical Intersection: SCoef= 1.20316982 EDif= -0.07342274 (' Scaled Projected Gradient of iVec State. ') -0.0022993288 -0.0073177227 -0.0415138400 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014719544 0.0004921508 -0.0079501611 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0124651678 -0.0067077546 0.0116488856 -0.0403579320 -0.0145577417 -0.0237798357 -0.0603382564 -0.0016265126 -0.0379622330 0.0633702063 -0.0813317662 0.0003464535 0.0088980606 0.0055200758 -0.0086811522 -0.0007568016 0.0332536081 0.0661552837 0.0074668402 0.0026024440 -0.0085961187 0.0702354233 0.0838435729 0.0088519321 -0.0137459336 -0.0298602117 0.0200613399 -0.0214790646 0.0156898581 0.0214194459 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:01:30 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 0.002299329 0.007317723 0.041513840 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 -0.001471954 -0.000492151 0.007950161 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.012465168 0.006707755 -0.011648886 32 6 0.040357932 0.014557742 0.023779836 33 6 0.060338256 0.001626513 0.037962233 34 6 -0.063370206 0.081331766 -0.000346453 35 1 -0.008898061 -0.005520076 0.008681152 36 6 0.000756802 -0.033253608 -0.066155284 37 1 -0.007466840 -0.002602444 0.008596119 38 6 -0.070235423 -0.083843573 -0.008851932 39 1 0.013745934 0.029860212 -0.020061340 40 1 0.021479065 -0.015689858 -0.021419446 ------------------------------------------------------------------- Cartesian Forces: Max 0.083843573 RMS 0.018439118 Leave Link 716 at Tue Nov 17 19:01:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068057074 RMS 0.012154382 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 --- 0.00393 0.00519 0.00525 0.00541 0.00567 Eigenvalues --- 0.00808 0.00864 0.01082 0.01184 0.01797 Eigenvalues --- 0.01811 0.01939 0.02101 0.02116 0.02397 Eigenvalues --- 0.02559 0.02706 0.03117 0.03538 0.03655 Eigenvalues --- 0.03672 0.03711 0.03842 0.04298 0.04635 Eigenvalues --- 0.04801 0.04870 0.04929 0.04956 0.04972 Eigenvalues --- 0.04980 0.04998 0.05297 0.05700 0.06593 Eigenvalues --- 0.06681 0.07004 0.08210 0.08262 0.08327 Eigenvalues --- 0.08340 0.08358 0.08428 0.08449 0.08486 Eigenvalues --- 0.08491 0.09241 0.09367 0.11172 0.11700 Eigenvalues --- 0.12170 0.12204 0.12219 0.12265 0.12306 Eigenvalues --- 0.12444 0.12966 0.13545 0.14248 0.14927 Eigenvalues --- 0.15554 0.15945 0.15963 0.16023 0.16045 Eigenvalues --- 0.17033 0.19307 0.20450 0.21851 0.21920 Eigenvalues --- 0.21930 0.21945 0.22785 0.23410 0.23851 Eigenvalues --- 0.29732 0.29880 0.29959 0.30330 0.30410 Eigenvalues --- 0.30576 0.30637 0.30668 0.30765 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 0.35006 Eigenvalues --- 0.36482 0.36486 0.36489 0.36515 0.40676 Eigenvalues --- 0.42011 0.44645 0.45350 4.565891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 59.85 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.077 Iteration 1 RMS(Cart)= 0.03605845 RMS(Int)= 0.00063549 Iteration 2 RMS(Cart)= 0.00087118 RMS(Int)= 0.00013199 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12413 0.00001 0.00000 0.00002 0.00002 2.12414 R2 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R3 2.87528 -0.00058 0.00000 -0.00093 -0.00093 2.87435 R4 3.10785 -0.04092 0.00000 -0.05151 -0.05144 3.05641 R5 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.87119 0.00135 0.00000 0.00047 0.00044 2.87163 R8 2.12099 0.00000 0.00000 -0.00001 -0.00001 2.12098 R9 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11953 R10 2.86873 0.00291 0.00000 0.00136 0.00126 2.86999 R11 2.12538 0.00000 0.00000 0.00001 0.00001 2.12539 R12 2.11994 0.00000 0.00000 0.00001 0.00001 2.11995 R13 2.86811 0.00159 0.00000 0.00078 0.00074 2.86886 R14 2.11932 0.00000 0.00000 0.00001 0.00001 2.11933 R15 2.11991 -0.00001 0.00000 -0.00003 -0.00003 2.11988 R16 2.87636 0.00319 0.00000 0.00185 0.00176 2.87812 R17 2.11922 0.00000 0.00000 -0.00001 -0.00001 2.11921 R18 2.12020 0.00001 0.00000 0.00003 0.00003 2.12023 R19 2.86952 0.00114 0.00000 0.00130 0.00130 2.87082 R20 2.12530 0.00000 0.00000 -0.00001 -0.00001 2.12529 R21 2.11982 0.00000 0.00000 -0.00001 -0.00001 2.11980 R22 2.86880 0.00270 0.00000 0.00150 0.00142 2.87022 R23 2.11956 0.00000 0.00000 0.00001 0.00001 2.11957 R24 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 R25 2.87350 0.00089 0.00000 0.00126 0.00126 2.87476 R26 2.12063 0.00000 0.00000 0.00000 0.00000 2.12063 R27 2.12123 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87645 -0.00101 0.00000 -0.00038 -0.00035 2.87610 R29 2.12545 0.00000 0.00000 0.00001 0.00001 2.12545 R30 2.12395 0.00000 0.00000 -0.00002 -0.00002 2.12393 R31 2.78450 -0.00044 0.00000 0.00034 0.00042 2.78492 R32 2.64107 -0.02058 0.00000 -0.00095 -0.00078 2.64029 R33 2.71550 -0.02687 0.00000 0.00626 0.00627 2.72177 R34 2.76709 0.05233 0.00000 0.02522 0.02538 2.79247 R35 2.03290 -0.00010 0.00000 0.00021 0.00021 2.03311 R36 2.70961 0.06806 0.00000 0.02025 0.02015 2.72976 R37 2.03381 -0.00038 0.00000 0.00011 0.00011 2.03392 R38 3.02919 -0.05303 0.00000 -0.07038 -0.07022 2.95897 R39 2.02898 -0.00468 0.00000 -0.00057 -0.00057 2.02841 R40 2.81603 0.01220 0.00000 0.02413 0.02390 2.83994 R41 2.03015 -0.00179 0.00000 -0.00014 -0.00014 2.03001 A1 1.87450 -0.00053 0.00000 0.00255 0.00253 1.87703 A2 1.90222 0.00186 0.00000 0.00069 0.00062 1.90284 A3 1.94370 0.00138 0.00000 -0.00037 -0.00038 1.94332 A4 1.91055 0.00058 0.00000 0.00661 0.00670 1.91725 A5 1.50876 0.00228 0.00000 0.00726 0.00729 1.51605 A6 2.25498 -0.00501 0.00000 -0.01139 -0.01151 2.24346 A7 1.89449 0.00158 0.00000 -0.00257 -0.00265 1.89184 A8 1.89409 -0.00014 0.00000 0.00462 0.00472 1.89881 A9 1.97465 -0.00240 0.00000 -0.00502 -0.00511 1.96955 A10 1.87282 -0.00036 0.00000 0.00087 0.00087 1.87369 A11 1.90554 -0.00052 0.00000 -0.00303 -0.00297 1.90257 A12 1.91938 0.00192 0.00000 0.00534 0.00531 1.92470 A13 1.90874 -0.00051 0.00000 -0.00099 -0.00098 1.90777 A14 1.91341 0.00016 0.00000 0.00158 0.00158 1.91498 A15 1.95131 0.00060 0.00000 -0.00149 -0.00151 1.94980 A16 1.87138 0.00009 0.00000 0.00029 0.00029 1.87168 A17 1.90636 0.00067 0.00000 -0.00171 -0.00178 1.90458 A18 1.91088 -0.00103 0.00000 0.00238 0.00245 1.91333 A19 1.89647 0.00106 0.00000 0.00003 -0.00003 1.89644 A20 1.90814 -0.00159 0.00000 -0.00080 -0.00072 1.90742 A21 1.97359 0.00088 0.00000 0.00160 0.00157 1.97516 A22 1.86479 0.00013 0.00000 -0.00032 -0.00032 1.86447 A23 1.90987 -0.00060 0.00000 -0.00042 -0.00040 1.90947 A24 1.90782 0.00009 0.00000 -0.00020 -0.00020 1.90763 A25 1.90108 -0.00125 0.00000 -0.00233 -0.00229 1.89879 A26 1.92509 -0.00191 0.00000 0.00067 0.00074 1.92584 A27 1.96063 0.00532 0.00000 0.00353 0.00333 1.96396 A28 1.86460 0.00082 0.00000 -0.00062 -0.00065 1.86395 A29 1.90209 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1.91243 A48 1.90724 -0.00079 0.00000 -0.00096 -0.00093 1.90631 A49 1.91215 0.00058 0.00000 -0.00090 -0.00090 1.91125 A50 1.91284 0.00216 0.00000 0.00270 0.00266 1.91550 A51 1.97244 -0.00472 0.00000 -0.00427 -0.00422 1.96822 A52 1.87326 -0.00071 0.00000 0.00070 0.00071 1.87397 A53 1.90205 0.00160 0.00000 -0.00061 -0.00066 1.90138 A54 1.88839 0.00126 0.00000 0.00265 0.00266 1.89106 A55 1.90907 0.00296 0.00000 0.00478 0.00476 1.91383 A56 1.89536 0.00252 0.00000 -0.00036 -0.00044 1.89492 A57 1.93653 -0.00967 0.00000 -0.01023 -0.01008 1.92644 A58 1.87253 -0.00127 0.00000 0.00168 0.00170 1.87423 A59 1.92818 0.00375 0.00000 0.00455 0.00448 1.93266 A60 1.92076 0.00202 0.00000 -0.00006 -0.00010 1.92066 A61 2.12687 0.01635 0.00000 0.00561 0.00549 2.13236 A62 2.12887 0.01206 0.00000 0.00654 0.00626 2.13513 A63 2.01472 -0.02956 0.00000 -0.01748 -0.01763 1.99708 A64 2.09199 0.00497 0.00000 -0.00642 -0.00631 2.08568 A65 2.08991 -0.00158 0.00000 0.00123 0.00112 2.09103 A66 2.09883 -0.00361 0.00000 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D80 -1.20168 -0.00012 0.00000 -0.01198 -0.01197 -1.21365 D81 0.91154 -0.00201 0.00000 -0.01866 -0.01860 0.89295 D82 0.91289 -0.00038 0.00000 -0.01198 -0.01197 0.90092 D83 2.95130 0.00116 0.00000 -0.00752 -0.00754 2.94376 D84 -1.21866 -0.00073 0.00000 -0.01420 -0.01416 -1.23282 D85 -1.11867 -0.00109 0.00000 -0.01393 -0.01392 -1.13258 D86 0.91974 0.00045 0.00000 -0.00947 -0.00948 0.91026 D87 3.03296 -0.00144 0.00000 -0.01615 -0.01611 3.01686 D88 1.14863 -0.00484 0.00000 -0.00386 -0.00399 1.14464 D89 -1.81439 0.00611 0.00000 0.03496 0.03511 -1.77928 D90 -0.97176 -0.00461 0.00000 -0.00611 -0.00624 -0.97800 D91 2.34841 0.00633 0.00000 0.03272 0.03286 2.38127 D92 -3.03636 -0.00661 0.00000 -0.01095 -0.01105 -3.04741 D93 0.28380 0.00434 0.00000 0.02788 0.02805 0.31186 D94 -2.96827 -0.00614 0.00000 0.00418 0.00371 -2.96455 D95 0.09816 -0.00966 0.00000 -0.00608 -0.00646 0.09170 D96 0.00569 -0.01275 0.00000 -0.03012 -0.03043 -0.02474 D97 3.07212 -0.01627 0.00000 -0.04039 -0.04061 3.03151 D98 3.02954 0.00046 0.00000 -0.00659 -0.00675 3.02279 D99 -0.11216 0.00399 0.00000 -0.00977 -0.00978 -0.12194 D100 0.05579 0.00663 0.00000 0.02786 0.02754 0.08333 D101 -3.08591 0.01016 0.00000 0.02468 0.02451 -3.06140 D102 -0.62431 -0.03098 0.00000 -0.02388 -0.02405 -0.64836 D103 2.66845 -0.02531 0.00000 -0.08383 -0.08413 2.58432 D104 2.59284 -0.02753 0.00000 -0.01341 -0.01365 2.57919 D105 -0.39759 -0.02187 0.00000 -0.07337 -0.07373 -0.47132 D106 0.56559 0.02448 0.00000 0.00215 0.00215 0.56774 D107 -2.43251 0.01720 0.00000 -0.02753 -0.02743 -2.45994 D108 -2.57589 0.02093 0.00000 0.00533 0.00519 -2.57070 D109 0.70919 0.01365 0.00000 -0.02434 -0.02438 0.68480 D110 2.93497 0.01230 0.00000 0.05974 0.05970 2.99467 D111 1.02599 0.01926 0.00000 0.04098 0.04119 1.06718 D112 -0.35112 0.00692 0.00000 0.11834 0.11788 -0.23324 D113 -2.26010 0.01387 0.00000 0.09957 0.09937 -2.16073 D114 -2.71617 -0.02381 0.00000 -0.05788 -0.05779 -2.77396 D115 -1.00330 -0.01917 0.00000 -0.03082 -0.03085 -1.03415 D116 0.28090 -0.01633 0.00000 -0.02851 -0.02842 0.25248 D117 1.99377 -0.01169 0.00000 -0.00144 -0.00148 1.99229 Item Value Threshold Converged? Maximum Force 0.068057 0.000450 NO RMS Force 0.012154 0.000300 NO Maximum Displacement 0.237903 0.001800 NO RMS Displacement 0.036030 0.001200 NO Predicted change in Energy=-2.703868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:01:31 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460045 1.511665 1.759989 2 1 0 -0.585383 0.427331 1.491675 3 1 0 -1.375354 1.827337 2.332285 4 6 0 -0.342750 2.328286 0.482123 5 1 0 -0.475414 3.412089 0.741053 6 1 0 -1.181650 2.043617 -0.207248 7 6 0 0.995736 2.145910 -0.213858 8 1 0 1.394405 1.121134 0.011143 9 1 0 0.856721 2.211956 -1.324854 10 6 0 2.009052 3.183860 0.236032 11 1 0 2.025246 3.207197 1.360381 12 1 0 1.675758 4.199270 -0.105082 13 6 0 3.410106 2.915017 -0.283103 14 1 0 3.519652 3.393212 -1.291612 15 1 0 3.567798 1.813808 -0.427638 16 6 0 4.489852 3.461900 0.641397 17 1 0 5.414254 3.658688 0.037760 18 1 0 4.160314 4.449236 1.060206 19 6 0 4.834261 2.498165 1.764107 20 1 0 3.915967 1.917132 2.053915 21 1 0 5.586810 1.753745 1.392843 22 6 0 5.387808 3.190532 2.997452 23 1 0 6.386065 3.639853 2.753242 24 1 0 4.706542 4.035154 3.284429 25 6 0 5.531402 2.240094 4.176553 26 1 0 5.670529 1.192621 3.798726 27 1 0 6.446464 2.506791 4.769479 28 6 0 4.329434 2.273160 5.109591 29 1 0 4.434541 1.470580 5.890526 30 1 0 4.318003 3.262009 5.643706 31 6 0 3.081648 2.097340 4.345423 32 6 0 2.780879 0.908911 3.675132 33 6 0 2.217825 3.201814 4.016180 34 6 0 1.631978 0.867833 2.746706 35 1 0 3.431007 0.057832 3.777628 36 6 0 1.085781 2.998987 3.142109 37 1 0 2.416865 4.177113 4.425577 38 6 0 0.356929 1.684732 3.145100 39 1 0 1.596257 0.252043 1.868251 40 1 0 0.838542 3.754523 2.419603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124048 0.000000 3 H 1.124706 1.814028 0.000000 4 C 1.521042 2.166033 2.177229 0.000000 5 H 2.156403 3.079660 2.419370 1.122173 0.000000 6 H 2.161876 2.419557 2.556077 1.122508 1.808524 7 C 2.533305 2.891763 3.493767 1.519603 2.163180 8 H 2.578752 2.567664 3.682118 2.167198 3.045894 9 H 3.426446 3.632821 4.301716 2.171964 2.735484 10 C 3.348898 3.988256 4.205786 2.514665 2.545527 11 H 3.034993 3.815793 3.796405 2.674178 2.584347 12 H 3.906835 4.678666 4.569038 2.814207 2.441954 13 C 4.595833 5.030144 5.560929 3.874757 4.048857 14 H 5.356349 5.778794 6.288536 4.381592 4.482482 15 H 4.593530 4.780690 5.661459 4.047806 4.501989 16 C 5.436556 5.974077 6.319141 4.966336 4.966516 17 H 6.487154 6.967868 7.397126 5.925413 5.936634 18 H 5.519668 6.235666 6.255891 5.011007 4.761041 19 C 5.385431 5.808194 6.271536 5.336083 5.484027 20 H 4.404574 4.774702 5.299399 4.558097 4.821072 21 H 6.062825 6.313883 7.025646 6.026540 6.318662 22 C 6.208646 6.751419 6.931169 6.317407 6.286318 23 H 7.237745 7.779007 7.981356 7.221852 7.154067 24 H 5.948574 6.650927 6.539916 6.021766 5.806001 25 C 6.501370 6.921686 7.160654 6.939902 7.018409 26 H 6.468552 6.711527 7.224803 6.960540 7.214431 27 H 7.599156 8.032125 8.220852 8.031607 8.059788 28 C 5.893964 6.375879 6.360565 6.576154 6.593015 29 H 6.404685 6.755583 6.822260 7.266979 7.375241 30 H 6.401305 7.022675 6.740779 7.016865 6.858234 31 C 4.423920 4.937603 4.898009 5.167680 5.231896 32 C 3.812436 4.041178 4.463296 4.686895 5.047589 33 C 3.888186 4.682827 4.199480 4.450748 4.245493 34 C 2.400977 2.585698 3.183777 3.340780 3.864839 35 H 4.617876 4.636108 5.321773 5.500596 5.977620 36 C 2.551854 3.482835 2.843548 3.092906 2.893622 37 H 4.742001 5.628689 4.927904 5.156012 4.746183 38 C 1.617384 2.280970 1.918804 2.827572 3.075060 39 H 2.413865 2.220831 3.395195 3.160994 3.943131 40 H 2.674290 3.736150 2.936495 2.680192 2.158998 6 7 8 9 10 6 H 0.000000 7 C 2.179798 0.000000 8 H 2.744947 1.122376 0.000000 9 H 2.330738 1.121606 1.806623 0.000000 10 C 3.417197 1.518734 2.164072 2.169984 0.000000 11 H 3.754406 2.159735 2.563214 3.092967 1.124708 12 H 3.580791 2.165768 3.093152 2.471454 1.121829 13 C 4.674325 2.534857 2.714341 2.845929 1.518133 14 H 5.009940 3.014543 3.372861 2.913361 2.158574 15 H 4.760110 2.602210 2.322921 2.883307 2.178805 16 C 5.907425 3.830423 3.931692 4.316034 2.529031 17 H 6.795178 4.677084 4.753849 4.972008 3.443861 18 H 5.994166 4.116201 4.452758 4.648404 2.628377 19 C 6.346972 4.332518 4.098989 5.044247 3.284356 20 H 5.578043 3.704442 3.341378 4.567493 2.923290 21 H 6.961061 4.879881 4.459322 5.474447 4.022908 22 C 7.398871 5.540221 5.398862 6.338035 4.363654 23 H 8.281473 6.331762 6.227337 7.017365 5.069765 24 H 7.129435 5.438506 5.493284 6.276198 4.158591 25 C 8.020061 6.313228 5.976408 7.219343 5.368924 26 H 7.982756 6.234042 5.712804 7.103722 5.483086 27 H 9.119785 7.394209 7.077083 8.274845 6.379748 28 C 7.661170 6.282424 5.994642 7.312015 5.474041 29 H 8.309803 7.038818 6.628098 8.087777 6.386832 30 H 8.121843 6.825994 6.697502 7.851364 5.880502 31 C 6.237420 5.014024 4.752446 6.092247 4.383843 32 C 5.662338 4.454340 3.923284 5.513635 4.195058 33 C 5.543934 4.527877 4.587764 5.599917 3.785952 34 C 4.245565 3.286826 2.757518 4.357212 3.436517 35 H 6.410865 5.120798 4.411889 6.107579 4.933245 36 C 4.155980 3.463866 3.663950 4.541547 3.054814 37 H 6.242130 5.260204 5.465497 6.274021 4.324945 38 C 3.705977 3.450125 3.348983 4.528604 3.666002 39 H 3.903102 2.877939 2.060318 3.818913 3.380841 40 H 3.729440 3.089898 3.611704 4.049791 2.542387 11 12 13 14 15 11 H 0.000000 12 H 1.803866 0.000000 13 C 2.168928 2.165400 0.000000 14 H 3.049742 2.336136 1.121500 0.000000 15 H 2.741900 3.061746 1.121792 1.800913 0.000000 16 C 2.579941 3.003343 1.523035 2.163916 2.170076 17 H 3.665863 3.780077 2.161623 2.329641 2.651336 18 H 2.488229 2.755612 2.172814 2.656442 3.083867 19 C 2.925113 4.045215 2.528449 3.444812 2.622217 20 H 2.391670 3.858492 2.591008 3.678102 2.507988 21 H 3.846858 4.849814 2.982513 3.763946 2.719222 22 C 3.739933 4.941921 3.840476 4.682644 4.115707 23 H 4.598260 5.538046 4.312901 4.963669 4.625481 24 H 3.402473 4.549876 3.957618 4.770844 4.473317 25 C 4.599917 6.085783 4.984370 5.939499 5.023548 26 H 4.826192 6.343330 4.973679 5.948144 4.761250 27 H 5.626694 7.027479 5.908867 6.788873 5.981385 28 C 4.498698 6.159927 5.508021 6.548715 5.608208 29 H 5.416895 7.141704 6.422582 7.491104 6.386567 30 H 4.858663 6.395974 6.005976 6.982351 6.286598 31 C 3.355330 5.118752 4.711659 5.800629 4.806125 32 C 3.348308 5.132033 4.481965 5.602329 4.274435 33 C 2.662777 4.274758 4.470752 5.468460 4.847320 34 C 2.747577 4.385554 4.066011 5.123365 3.836500 35 H 4.211620 5.942040 4.965226 6.068757 4.559213 36 C 2.024969 3.511837 4.140243 5.073168 4.506457 37 H 3.238753 4.590925 4.975046 5.875108 5.519380 38 C 2.878611 4.315772 4.752690 5.710179 4.805288 39 H 3.029009 4.413724 3.874248 4.852951 3.405464 40 H 1.682196 2.696807 3.823916 4.592605 4.395679 16 17 18 19 20 16 C 0.000000 17 H 1.121438 0.000000 18 H 1.121975 1.800757 0.000000 19 C 1.519171 2.159509 2.180908 0.000000 20 H 2.170452 3.056594 2.731065 1.124657 0.000000 21 H 2.164666 2.344106 3.067769 1.121752 1.804280 22 C 2.535933 2.996606 2.616104 1.518856 2.162897 23 H 2.843797 2.884201 2.911261 2.165626 3.091636 24 H 2.713152 3.344166 2.327445 2.165647 2.573945 25 C 3.882649 4.376727 4.058548 2.524381 2.686917 26 H 4.063538 4.504667 4.515062 2.558019 2.578326 27 H 4.667078 4.978100 4.770564 3.410503 3.758377 28 C 4.626402 5.368425 4.600156 3.390832 3.104008 29 H 5.614424 6.324754 5.681513 4.271187 3.897166 30 H 5.009250 5.725884 4.737389 3.987639 3.854468 31 C 4.191046 5.141480 4.181817 3.145712 2.445316 32 C 4.317625 5.265588 4.612438 3.223992 2.221098 33 C 4.076630 5.123838 3.750615 3.523165 2.895614 34 C 4.396471 5.425208 4.697150 3.725333 2.607220 35 H 4.748134 5.557521 5.215429 3.461013 2.581350 36 C 4.249182 5.367296 3.986264 4.025024 3.219399 37 H 4.373651 5.339105 3.799920 3.968134 3.602721 38 C 5.148583 6.255286 5.143443 4.755556 3.729805 39 H 4.492354 5.434430 4.984351 3.942154 2.861476 40 H 4.071820 5.159410 3.655785 4.239562 3.602816 21 22 23 24 25 21 H 0.000000 22 C 2.163037 0.000000 23 H 2.459044 1.121626 0.000000 24 H 3.091569 1.122437 1.805331 0.000000 25 C 2.826420 1.521260 2.171541 2.167607 0.000000 26 H 2.471870 2.171087 2.755716 3.045285 1.122189 27 H 3.564794 2.174473 2.313587 2.751108 1.122510 28 C 3.957904 2.534336 3.413204 2.564771 1.521966 29 H 4.651565 3.498118 4.284477 3.666437 2.175536 30 H 4.685570 2.855215 3.574133 2.512947 2.160830 31 C 3.887367 2.886255 3.979141 2.742465 2.459713 32 C 3.714275 3.530032 4.615766 3.692455 3.096586 33 C 4.508754 3.329673 4.377341 2.724633 3.454043 34 C 4.272995 4.423128 5.503225 4.446798 4.374136 35 H 3.634667 3.775123 4.755272 4.205868 3.055007 36 C 4.986965 4.308718 5.353031 3.768794 4.627044 37 H 5.011860 3.440841 4.340496 2.562224 3.676193 38 C 5.516051 5.253472 6.350318 4.946011 5.305421 39 H 4.290179 4.928049 5.933189 5.098172 4.976542 40 H 5.253894 4.620370 5.558730 3.973425 5.234816 26 27 28 29 30 26 H 0.000000 27 H 1.808723 0.000000 28 C 2.164363 2.156868 0.000000 29 H 2.445517 2.525533 1.124740 0.000000 30 H 3.084744 2.421771 1.123936 1.812103 0.000000 31 C 2.796373 3.416060 1.473715 2.147205 2.137889 32 C 2.906174 4.145761 2.513339 2.821000 3.431487 33 C 4.000663 4.351081 2.552809 3.379966 2.657670 34 C 4.185944 5.473305 3.851550 4.254558 4.619461 35 H 2.510708 4.009259 2.736599 2.732632 3.812579 36 C 4.971320 5.623835 3.862525 4.593911 4.095660 37 H 4.459424 4.375605 2.784032 3.680002 2.436305 38 C 5.376220 6.355850 4.470600 4.920380 4.941755 39 H 4.605552 6.084860 4.696962 5.071428 5.542730 40 H 5.640339 6.207056 4.649387 5.494989 4.769074 31 32 33 34 35 31 C 0.000000 32 C 1.397181 0.000000 33 C 1.440296 2.385529 0.000000 34 C 2.483772 1.477713 2.720708 0.000000 35 H 2.145702 1.075875 3.378364 2.226074 0.000000 36 C 2.498883 2.743335 1.444529 2.235283 3.815018 37 H 2.184907 3.372954 1.076303 3.792886 4.291479 38 C 3.005846 2.599685 2.554066 1.565820 3.535088 39 H 3.427519 2.258234 3.701499 1.073386 2.655135 40 H 3.389183 3.666951 2.181048 3.011564 4.714937 36 37 38 39 40 36 C 0.000000 37 H 2.192499 0.000000 38 C 1.502830 3.477774 0.000000 39 H 3.070668 4.755994 2.284486 0.000000 40 H 1.074233 2.587202 2.245513 3.625670 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): 0.7652121 0.4580139 0.3289630 Leave Link 202 at Tue Nov 17 19:01:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 19:01:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 558.450455547 ECS= 6.274779908 EG= 0.728362353 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.453597809 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 652.8934493174 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:01:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:01:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:01:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:01:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.166306616908628 DIIS: error= 4.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.166306616908628 IErMin= 1 ErrMin= 4.14D-03 ErrMax= 4.14D-03 EMaxC= 1.00D-01 BMatC= 9.50D-04 BMatP= 9.50D-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=7.22D-04 MaxDP=1.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.162648023440966 Delta-E= -0.003658593468 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.162648023440966 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 9.50D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: -0.500D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.149D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=5.02D-04 MaxDP=8.64D-03 DE=-3.66D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.161746087489178 Delta-E= -0.000901935952 Rises=F Damp=F DIIS: error= 5.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.161746087489178 IErMin= 3 ErrMin= 5.68D-04 ErrMax= 5.68D-04 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.48D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.68D-03 Coeff-Com: 0.156D+00-0.629D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.155D+00-0.626D+00 0.147D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.96D-04 MaxDP=3.61D-03 DE=-9.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.161647114750053 Delta-E= -0.000098972739 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.161647114750053 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.100D-01 0.539D-02-0.318D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.100D-01 0.538D-02-0.318D+00 0.130D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=9.40D-05 MaxDP=1.38D-03 DE=-9.90D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.161624121186605 Delta-E= -0.000022993563 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.161624121186605 IErMin= 5 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D-01 BMatC= 7.15D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.967D-01-0.635D-01-0.891D+00 0.189D+01 Coeff: -0.281D-01 0.967D-01-0.635D-01-0.891D+00 0.189D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.00D-04 MaxDP=1.39D-03 DE=-2.30D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.161608788273611 Delta-E= -0.000015332913 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.161608788273611 IErMin= 6 ErrMin= 5.73D-05 ErrMax= 5.73D-05 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 7.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-02-0.256D-01 0.687D-01-0.218D-01-0.666D+00 0.164D+01 Coeff: 0.646D-02-0.256D-01 0.687D-01-0.218D-01-0.666D+00 0.164D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=9.84D-04 DE=-1.53D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.161602525970125 Delta-E= -0.000006262303 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.161602525970125 IErMin= 7 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-02-0.533D-02 0.141D-01 0.614D-02-0.108D+00-0.383D+00 Coeff-Com: 0.147D+01 Coeff: 0.167D-02-0.533D-02 0.141D-01 0.614D-02-0.108D+00-0.383D+00 Coeff: 0.147D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=6.46D-04 DE=-6.26D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.161600546660679 Delta-E= -0.000001979309 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.161600546660679 IErMin= 8 ErrMin= 1.27D-05 ErrMax= 1.27D-05 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.105D-02 0.111D-03 0.138D-01 0.229D-01-0.187D+00 Coeff-Com: -0.136D+00 0.129D+01 Coeff: 0.365D-03-0.105D-02 0.111D-03 0.138D-01 0.229D-01-0.187D+00 Coeff: -0.136D+00 0.129D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.01D-04 DE=-1.98D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.161600184072995 Delta-E= -0.000000362588 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.161600184072995 IErMin= 9 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 4.79D-09 BMatP= 2.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.406D-03 0.185D-03 0.209D-02 0.546D-02 0.197D-01 Coeff-Com: -0.117D+00-0.134D+00 0.122D+01 Coeff: 0.171D-03-0.406D-03 0.185D-03 0.209D-02 0.546D-02 0.197D-01 Coeff: -0.117D+00-0.134D+00 0.122D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=9.28D-05 DE=-3.63D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.161600145413672 Delta-E= -0.000000038659 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.161600145413672 IErMin=10 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 5.08D-10 BMatP= 4.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.927D-04 0.313D-03-0.441D-03-0.142D-02 0.622D-02-0.635D-02 Coeff-Com: 0.225D-01-0.308D-01-0.260D+00 0.127D+01 Coeff: -0.927D-04 0.313D-03-0.441D-03-0.142D-02 0.622D-02-0.635D-02 Coeff: 0.225D-01-0.308D-01-0.260D+00 0.127D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.54D-05 DE=-3.87D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.161600142068437 Delta-E= -0.000000003345 Rises=F Damp=F DIIS: error= 6.01D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.161600142068437 IErMin=11 ErrMin= 6.01D-07 ErrMax= 6.01D-07 EMaxC= 1.00D-01 BMatC= 5.01D-11 BMatP= 5.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-05-0.993D-05-0.894D-05-0.199D-03-0.540D-03 0.263D-02 Coeff-Com: -0.520D-02 0.871D-02 0.449D-01-0.449D+00 0.140D+01 Coeff: 0.390D-05-0.993D-05-0.894D-05-0.199D-03-0.540D-03 0.263D-02 Coeff: -0.520D-02 0.871D-02 0.449D-01-0.449D+00 0.140D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=7.88D-06 DE=-3.35D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.161600141647455 Delta-E= -0.000000000421 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.161600141647455 IErMin=12 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 5.64D-12 BMatP= 5.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.905D-05-0.324D-04 0.624D-04 0.130D-03 0.746D-04-0.915D-03 Coeff-Com: 0.169D-02-0.406D-02-0.178D-01 0.170D+00-0.748D+00 0.160D+01 Coeff: 0.905D-05-0.324D-04 0.624D-04 0.130D-03 0.746D-04-0.915D-03 Coeff: 0.169D-02-0.406D-02-0.178D-01 0.170D+00-0.748D+00 0.160D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.79D-06 DE=-4.21D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.161600141584927 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 8.55D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.161600141584927 IErMin=13 ErrMin= 8.55D-08 ErrMax= 8.55D-08 EMaxC= 1.00D-01 BMatC= 6.49D-13 BMatP= 5.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-05-0.285D-04 0.604D-04-0.642D-04-0.108D-03 0.260D-03 Coeff-Com: -0.503D-03 0.125D-02 0.497D-02-0.446D-01 0.216D+00-0.660D+00 Coeff-Com: 0.148D+01 Coeff: 0.714D-05-0.285D-04 0.604D-04-0.642D-04-0.108D-03 0.260D-03 Coeff: -0.503D-03 0.125D-02 0.497D-02-0.446D-01 0.216D+00-0.660D+00 Coeff: 0.148D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=1.23D-06 DE=-6.25D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.161600141579243 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.161600141579243 IErMin=14 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 6.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.115D-04 0.181D-04 0.172D-05-0.234D-04-0.312D-04 Coeff-Com: 0.120D-03-0.164D-03-0.704D-03 0.635D-02-0.273D-01 0.101D+00 Coeff-Com: -0.582D+00 0.150D+01 Coeff: 0.349D-05-0.115D-04 0.181D-04 0.172D-05-0.234D-04-0.312D-04 Coeff: 0.120D-03-0.164D-03-0.704D-03 0.635D-02-0.273D-01 0.101D+00 Coeff: -0.582D+00 0.150D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=5.05D-07 DE=-5.68D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.161600141576287 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.161600141576287 IErMin=15 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 1.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-06-0.354D-05 0.903D-05-0.135D-04-0.193D-05 0.276D-04 Coeff-Com: -0.276D-04 0.612D-04 0.223D-03-0.213D-02 0.881D-02-0.243D-01 Coeff-Com: 0.127D+00-0.603D+00 0.149D+01 Coeff: 0.907D-06-0.354D-05 0.903D-05-0.135D-04-0.193D-05 0.276D-04 Coeff: -0.276D-04 0.612D-04 0.223D-03-0.213D-02 0.881D-02-0.243D-01 Coeff: 0.127D+00-0.603D+00 0.149D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=1.66D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=9.17D-09 MaxDP=1.66D-07 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.161600141576 A.U. after 16 cycles Convg = 0.9169D-08 -V/T = 1.0011 KE=-1.434638154501D+02 PE=-1.102987534984D+03 EE= 5.937195012587D+02 Leave Link 502 at Tue Nov 17 19:01:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:01:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:01:34 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1408658431 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:01:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.027D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:01:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:01:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.894632270960 Leave Link 401 at Tue Nov 17 19:01:35 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:01:37 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 -0.000571 CU -0.000768 UV -0.000564 TOTAL -230.537741 ITN= 1 MaxIt= 64 E= -230.5358382271 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5383928101 DE=-2.55D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5390886731 DE=-6.96D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5393343670 DE=-2.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5394432223 DE=-1.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5394980286 DE=-5.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5395283354 DE=-3.03D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5395451822 DE=-1.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5395548064 DE=-9.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5395603174 DE=-5.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5395635110 DE=-3.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5395653656 DE=-1.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5395664504 DE=-1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5395670870 DE=-6.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5395674628 DE=-3.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5395676857 DE=-2.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5395678189 DE=-1.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5395678990 DE=-8.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5395679475 DE=-4.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5395679772 DE=-2.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5395679955 DE=-1.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5395680069 DE=-1.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5395680141 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 -230.6016249110 ( 1) 0.8556323 ( 3)-0.2492969 ( 13)-0.1958734 ( 31)-0.1883374 ( 2) 0.1656215 ( 64) 0.1281714 ( 9)-0.1267076 ( 17) 0.1121587 ( 36) 0.0952757 ( 101)-0.0759651 ( 67) 0.0616388 ( 41) 0.0537346 ( 78)-0.0532411 ( 62)-0.0477021 ( 23) 0.0469908 ( 69)-0.0463718 ( 43)-0.0451136 ( 105)-0.0448725 ( 73) 0.0398830 ( 42)-0.0394067 ( 6)-0.0367953 ( 30)-0.0358868 ( 48)-0.0340899 ( 60)-0.0313674 ( 142)-0.0308953 ( 88) 0.0304358 ( 171) 0.0278721 ( 10)-0.0276284 ( 57)-0.0275484 ( 135) 0.0269159 ( 160) 0.0268890 ( 84) 0.0263684 ( 29)-0.0257923 ( 5)-0.0250108 ( 11)-0.0214175 ( 14)-0.0208673 ( 50)-0.0204803 ( 93) 0.0204526 ( 85) 0.0189025 ( 116) 0.0184158 ( 152) 0.0177908 ( 34)-0.0176502 ( 55)-0.0173192 ( 8) 0.0171891 ( 95)-0.0170191 ( 51)-0.0167636 ( 120)-0.0160013 ( 20)-0.0156325 ( 145) 0.0153202 ( 22) 0.0143629 ( ( 2) EIGENVALUE -230.5395680188 ( 4) 0.8194647 ( 6)-0.2392133 ( 5)-0.2289052 ( 20) 0.2015424 ( 7)-0.1529172 ( 47)-0.1470507 ( 22) 0.1315992 ( 24) 0.1208517 ( 37) 0.1083319 ( 21)-0.0969188 ( 137)-0.0741039 ( 19)-0.0721966 ( 70)-0.0721413 ( 71)-0.0715721 ( 58) 0.0698535 ( 106) 0.0685631 ( 113) 0.0649202 ( 45) 0.0613164 ( 49)-0.0608230 ( 76) 0.0493821 ( 26) 0.0468520 ( 52)-0.0451755 ( 13) 0.0430988 ( 16) 0.0426358 ( 99)-0.0421093 ( 72)-0.0367110 ( 39)-0.0357386 ( 2)-0.0336041 ( 25) 0.0335853 ( 166)-0.0335516 ( 44) 0.0333455 ( 103) 0.0322292 ( 108)-0.0310112 ( 125)-0.0298828 ( 56) 0.0293684 ( 61)-0.0282647 ( 107)-0.0268742 ( 154)-0.0265935 ( 18) 0.0262968 ( 63) 0.0249905 ( 66) 0.0243560 ( 28) 0.0235104 ( 149) 0.0233832 ( 102)-0.0233553 ( 150) 0.0227679 ( 86)-0.0219351 ( 32)-0.0218355 ( 112) 0.0215850 ( 173)-0.0209937 ( 168)-0.0205261 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189435D+01 2 -0.335818D-02 0.104092D+01 3 -0.211001D-01 -0.307770D-01 0.172556D+01 4 -0.699907D-01 -0.103953D-01 -0.308642D+00 0.981083D+00 5 -0.363049D-02 -0.273666D+00 0.584916D-01 -0.132145D-01 0.249387D+00 6 -0.987266D-02 0.514857D-03 0.829132D-01 -0.210601D-01 0.373447D-02 6 6 0.108704D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192867D+01 2 0.335795D-02 0.180087D+01 3 0.211001D-01 0.307763D-01 0.174826D+01 4 0.699908D-01 0.103938D-01 0.308641D+00 0.255356D+00 5 0.363078D-02 0.273666D+00 -0.584906D-01 0.132145D-01 0.195319D+00 6 0.987258D-02 -0.514791D-03 -0.829133D-01 0.210600D-01 -0.373428D-02 6 6 0.715191D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191151D+01 2 -0.118276D-06 0.142090D+01 3 0.938019D-08 -0.350417D-06 0.173691D+01 4 0.692684D-07 -0.737330D-06 -0.316728D-06 0.618219D+00 5 0.142218D-06 -0.179165D-07 0.485333D-06 0.816034D-08 0.222353D+00 6 -0.434927D-07 0.330471D-07 -0.424342D-07 -0.238077D-07 0.975612D-07 6 6 0.901114D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:07:01 2009, MaxMem= 104857600 cpu: 323.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:07:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:07:02 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= -0.0620569 Derivative Coupling -0.0017384582 0.0047933588 0.0002845296 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000014839 0.0014024717 -0.0003881716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0134751618 0.0563023364 0.0080188382 -0.0363225138 -0.0327765387 -0.0398809419 0.0491450894 -0.0215066423 0.0325469993 0.0606855600 -0.0253262129 0.0228797848 0.0040297573 0.0021130180 -0.0044028893 -0.0472367933 -0.0448566384 -0.0361850901 -0.0042569587 -0.0016538489 0.0055120050 -0.0082171109 0.0592990449 0.0098950420 -0.0043943167 -0.0004561886 0.0019674257 0.0017794228 0.0026658400 -0.0002475318 Unscaled Gradient Difference -0.0024010885 -0.0005248906 0.0018696918 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010210114 -0.0000965831 -0.0006792966 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0178110367 -0.0065312020 -0.0002453622 -0.0144596442 -0.0033714765 -0.0148983718 -0.0289353771 -0.0010117814 -0.0211490510 0.0006527073 -0.0335669794 0.0320532022 0.0046924367 0.0026511658 -0.0065598791 -0.0006103533 0.0266755509 0.0502257525 0.0059938926 0.0023228652 -0.0085015446 0.0738603244 0.0211705405 -0.0570096744 -0.0065711783 -0.0180844323 0.0103478535 -0.0154316943 0.0103672227 0.0145466796 Gradient of iOther State 0.0029116453 -0.0117041197 -0.0551628024 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005675899 0.0003544944 -0.0087537135 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0470852423 -0.0127785577 0.0192741909 0.0167872768 0.0078709603 0.0317551939 0.0016803835 0.0139335106 0.0048070908 0.0254765118 0.0048747781 -0.0882666397 -0.0047333630 -0.0019238354 0.0106975979 0.0140695291 0.0054903900 -0.0530828906 -0.0063196276 -0.0032945922 0.0125935830 -0.1179142711 -0.0091582175 0.1543343070 0.0027262290 0.0184076909 -0.0115430723 0.0187980339 -0.0120725017 -0.0166528450 Gradient of iVec State. 0.0005105568 -0.0122290103 -0.0532931106 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004534215 0.0002579113 -0.0094330101 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0292742056 -0.0193097597 0.0190288287 0.0023276325 0.0044994838 0.0168568221 -0.0272549935 0.0129217293 -0.0163419602 0.0261292191 -0.0286922014 -0.0562134374 -0.0000409263 0.0007273305 0.0041377188 0.0134591758 0.0321659409 -0.0028571381 -0.0003257351 -0.0009717270 0.0040920385 -0.0440539467 0.0120123231 0.0973246326 -0.0038449493 0.0003232586 -0.0011952189 0.0033663397 -0.0017052790 -0.0021061655 The angle between DerCp and UGrDif has cos=-0.104 and it is: 1.675 rad or : 96.00 degrees. The length**2 of DerCp is:0.0256 and GrDif is:0.0179 But the length of DerCp is:0.1599 and GrDif is:0.1336 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1599) and UGrDif(L=0.1336) is 96.00 degs Angle of Force (L=0.1539) and UGrDif(L=0.1336) is 114.38 degs Angle of Force (L=0.1539) and DerCp (L=0.1599) is 97.80 degs Projected Gradient of iVec State. -0.0009850229 -0.0116558549 -0.0523145473 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009610253 0.0004539288 -0.0098380922 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0180793271 -0.0127593422 0.0203020706 -0.0111770360 -0.0028784702 0.0025150319 -0.0330825806 0.0086771208 -0.0211883144 0.0370119751 -0.0497781998 -0.0363052860 0.0029918890 0.0024123429 0.0001120424 0.0049373594 0.0376167384 0.0158045971 0.0019120097 -0.0001052299 0.0008265892 -0.0087820459 0.0328492582 0.0707178394 -0.0078747488 -0.0087423556 0.0042889848 -0.0039921514 0.0039100635 0.0050790846 Projected Ivec Gradient: RMS= 0.01254 MAX= 0.07072 Leave Link 1003 at Tue Nov 17 19:08:21 2009, MaxMem= 104857600 cpu: 79.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.097324633 RMS 0.014046145 Leave Link 716 at Tue Nov 17 19:08:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:08:23 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 84.721339382 ECS= 2.031568147 EG= 0.222426594 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 86.975334123 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 118.2597559580 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:08:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:08:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:08:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:08:26 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= 0.211658007119752 DIIS: error= 4.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211658007119752 IErMin= 1 ErrMin= 4.09D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 5.88D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.77D-03 MaxDP=1.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209181120121485 Delta-E= -0.002476886998 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209181120121485 IErMin= 2 ErrMin= 2.04D-03 ErrMax= 2.04D-03 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 5.88D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.580D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D+00 0.157D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=9.02D-03 DE=-2.48D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.208443830374989 Delta-E= -0.000737289746 Rises=F Damp=F DIIS: error= 4.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.208443830374989 IErMin= 3 ErrMin= 4.89D-04 ErrMax= 4.89D-04 EMaxC= 1.00D-01 BMatC= 7.71D-06 BMatP= 1.08D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.89D-03 Coeff-Com: 0.226D+00-0.781D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.225D+00-0.778D+00 0.155D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=5.68D-04 MaxDP=3.54D-03 DE=-7.37D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208357001392315 Delta-E= -0.000086828983 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208357001392315 IErMin= 4 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 7.71D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.454D-01 0.192D+00-0.635D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.453D-01 0.191D+00-0.634D+00 0.149D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=1.69D-03 DE=-8.68D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208334383578034 Delta-E= -0.000022617814 Rises=F Damp=F DIIS: error= 9.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208334383578034 IErMin= 5 ErrMin= 9.38D-05 ErrMax= 9.38D-05 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.533D-01 0.137D+00-0.151D+01 0.235D+01 Coeff: -0.241D-01 0.533D-01 0.137D+00-0.151D+01 0.235D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.65D-04 MaxDP=1.98D-03 DE=-2.26D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208318265710474 Delta-E= -0.000016117868 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208318265710474 IErMin= 6 ErrMin= 4.44D-05 ErrMax= 4.44D-05 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 5.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-01-0.657D-01 0.106D-01 0.833D+00-0.189D+01 0.209D+01 Coeff: 0.225D-01-0.657D-01 0.106D-01 0.833D+00-0.189D+01 0.209D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=1.15D-03 DE=-1.61D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208314546729696 Delta-E= -0.000003718981 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208314546729696 IErMin= 7 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.77D-08 BMatP= 1.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-02 0.305D-01-0.469D-01-0.936D-01 0.428D+00-0.894D+00 Coeff-Com: 0.159D+01 Coeff: -0.911D-02 0.305D-01-0.469D-01-0.936D-01 0.428D+00-0.894D+00 Coeff: 0.159D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=2.89D-04 DE=-3.72D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208314254949357 Delta-E= -0.000000291780 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208314254949357 IErMin= 8 ErrMin= 4.09D-06 ErrMax= 4.09D-06 EMaxC= 1.00D-01 BMatC= 1.72D-09 BMatP= 1.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.456D-02 0.769D-02 0.147D-01-0.861D-01 0.211D+00 Coeff-Com: -0.618D+00 0.147D+01 Coeff: 0.131D-02-0.456D-02 0.769D-02 0.147D-01-0.861D-01 0.211D+00 Coeff: -0.618D+00 0.147D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=7.35D-05 DE=-2.92D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208314231450117 Delta-E= -0.000000023499 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208314231450117 IErMin= 9 ErrMin= 1.62D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 1.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-03 0.205D-02-0.491D-02 0.494D-02 0.201D-01-0.755D-01 Coeff-Com: 0.256D+00-0.842D+00 0.164D+01 Coeff: -0.558D-03 0.205D-02-0.491D-02 0.494D-02 0.201D-01-0.755D-01 Coeff: 0.256D+00-0.842D+00 0.164D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=2.28D-05 DE=-2.35D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208314229344055 Delta-E= -0.000000002106 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208314229344055 IErMin=10 ErrMin= 5.26D-07 ErrMax= 5.26D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-03-0.988D-03 0.249D-02-0.407D-02-0.535D-02 0.284D-01 Coeff-Com: -0.102D+00 0.350D+00-0.889D+00 0.162D+01 Coeff: 0.270D-03-0.988D-03 0.249D-02-0.407D-02-0.535D-02 0.284D-01 Coeff: -0.102D+00 0.350D+00-0.889D+00 0.162D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=7.25D-06 DE=-2.11D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208314229163889 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208314229163889 IErMin=11 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-04 0.298D-03-0.997D-03 0.275D-02 0.499D-03-0.109D-01 Coeff-Com: 0.464D-01-0.167D+00 0.452D+00-0.103D+01 0.171D+01 Coeff: -0.717D-04 0.298D-03-0.997D-03 0.275D-02 0.499D-03-0.109D-01 Coeff: 0.464D-01-0.167D+00 0.452D+00-0.103D+01 0.171D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.97D-06 DE=-1.80D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208314229149934 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208314229149934 IErMin=12 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 1.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-04-0.197D-03 0.564D-03-0.134D-02-0.178D-03 0.464D-02 Coeff-Com: -0.197D-01 0.699D-01-0.188D+00 0.447D+00-0.940D+00 0.163D+01 Coeff: 0.518D-04-0.197D-03 0.564D-03-0.134D-02-0.178D-03 0.464D-02 Coeff: -0.197D-01 0.699D-01-0.188D+00 0.447D+00-0.940D+00 0.163D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=7.81D-08 MaxDP=4.90D-07 DE=-1.40D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208314229148641 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208314229148641 IErMin=13 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 8.44D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.511D-04-0.154D-03 0.404D-03-0.654D-05-0.118D-02 Coeff-Com: 0.538D-02-0.193D-01 0.527D-01-0.131D+00 0.301D+00-0.752D+00 Coeff-Com: 0.154D+01 Coeff: -0.133D-04 0.511D-04-0.154D-03 0.404D-03-0.654D-05-0.118D-02 Coeff: 0.538D-02-0.193D-01 0.527D-01-0.131D+00 0.301D+00-0.752D+00 Coeff: 0.154D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.52D-07 DE=-1.29D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208314229148712 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.28D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.208314229148641 IErMin=14 ErrMin= 4.28D-09 ErrMax= 4.28D-09 EMaxC= 1.00D-01 BMatC= 6.84D-16 BMatP= 8.44D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-05-0.828D-05 0.218D-04-0.535D-04 0.279D-04 0.324D-04 Coeff-Com: -0.313D-03 0.110D-02-0.330D-02 0.948D-02-0.286D-01 0.141D+00 Coeff-Com: -0.603D+00 0.148D+01 Coeff: 0.235D-05-0.828D-05 0.218D-04-0.535D-04 0.279D-04 0.324D-04 Coeff: -0.313D-03 0.110D-02-0.330D-02 0.948D-02-0.286D-01 0.141D+00 Coeff: -0.603D+00 0.148D+01 Gap= 0.279 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=2.96D-08 DE= 7.11D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.68D-09 MaxDP=2.96D-08 DE= 7.11D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208314229149 A.U. after 15 cycles Convg = 0.5680D-08 -V/T = 1.0042 KE=-4.924699177690D+01 PE=-1.666630934553D+02 EE= 9.785864350338D+01 Leave Link 502 at Tue Nov 17 19:08:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:08:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.208314229149 ONIOM: gridpoint 2 method: high system: model energy: -230.539568018759 ONIOM: gridpoint 3 method: low system: real energy: 0.161600141576 ONIOM: extrapolated energy = -230.586282106332 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=0.1605) and UGrDif(L=0.1330) is 96.06 degs Angle of Force (L=0.1393) and UGrDif(L=0.1330) is 114.21 degs Angle of Force (L=0.1393) and DerCp (L=0.1605) is 99.38 degs Conical Intersection: SCoef= 0.93329119 EDif= -0.06205689 (' Scaled Projected Gradient of iVec State. ') -0.0022665667 -0.0087512958 -0.0366653889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013525927 0.0002734513 -0.0075606479 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026717877 -0.0180718239 0.0172553950 -0.0242792868 -0.0061010424 -0.0110016968 -0.0584616781 0.0076295621 -0.0397613170 0.0380105127 -0.0797873490 -0.0076584584 0.0071903388 0.0047832836 -0.0057487741 0.0040691913 0.0610168564 0.0601960634 0.0072100670 0.0019479439 -0.0066916312 0.0559442560 0.0487365734 0.0061301178 -0.0137455490 -0.0248190530 0.0134997840 -0.0176956655 0.0131428935 0.0180065542 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:08:27 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 0.002266567 0.008751296 0.036665389 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 -0.001352593 -0.000273451 0.007560648 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.002671788 0.018071824 -0.017255395 32 6 0.024279287 0.006101042 0.011001697 33 6 0.058461678 -0.007629562 0.039761317 34 6 -0.038010513 0.079787349 0.007658458 35 1 -0.007190339 -0.004783284 0.005748774 36 6 -0.004069191 -0.061016856 -0.060196063 37 1 -0.007210067 -0.001947944 0.006691631 38 6 -0.055944256 -0.048736573 -0.006130118 39 1 0.013745549 0.024819053 -0.013499784 40 1 0.017695666 -0.013142893 -0.018006554 ------------------------------------------------------------------- Cartesian Forces: Max 0.079787349 RMS 0.015995315 Leave Link 716 at Tue Nov 17 19:08:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058846521 RMS 0.010771918 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 --- 0.00389 0.00520 0.00525 0.00541 0.00569 Eigenvalues --- 0.00819 0.00867 0.01082 0.01320 0.01775 Eigenvalues --- 0.01824 0.01959 0.02096 0.02125 0.02435 Eigenvalues --- 0.02577 0.02794 0.03120 0.03543 0.03655 Eigenvalues --- 0.03672 0.03715 0.03854 0.04347 0.04618 Eigenvalues --- 0.04796 0.04877 0.04936 0.04956 0.04970 Eigenvalues --- 0.04981 0.04995 0.05319 0.05693 0.06587 Eigenvalues --- 0.06781 0.07062 0.08248 0.08340 0.08376 Eigenvalues --- 0.08387 0.08389 0.08397 0.08476 0.08500 Eigenvalues --- 0.08501 0.09169 0.09371 0.10955 0.11627 Eigenvalues --- 0.12164 0.12222 0.12228 0.12280 0.12310 Eigenvalues --- 0.12411 0.13420 0.13518 0.14348 0.15307 Eigenvalues --- 0.15908 0.15949 0.15996 0.16088 0.16758 Eigenvalues --- 0.17181 0.19253 0.20367 0.21912 0.21925 Eigenvalues --- 0.21931 0.21950 0.23235 0.23530 0.29507 Eigenvalues --- 0.29841 0.29967 0.30096 0.30334 0.30453 Eigenvalues --- 0.30579 0.30638 0.30672 0.30765 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 0.35011 Eigenvalues --- 0.36482 0.36489 0.36491 0.36563 0.40722 Eigenvalues --- 0.42176 0.44994 0.50842 4.970881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 64.70 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.142 Iteration 1 RMS(Cart)= 0.03815607 RMS(Int)= 0.00052829 Iteration 2 RMS(Cart)= 0.00109612 RMS(Int)= 0.00014750 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12414 -0.00001 0.00000 0.00001 0.00001 2.12415 R2 2.12539 0.00001 0.00000 0.00001 0.00001 2.12539 R3 2.87435 -0.00047 0.00000 -0.00118 -0.00118 2.87318 R4 3.05641 -0.03565 0.00000 -0.06168 -0.06155 2.99486 R5 2.12060 0.00000 0.00000 0.00000 0.00000 2.12060 R6 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 R7 2.87163 0.00105 0.00000 0.00052 0.00048 2.87211 R8 2.12098 0.00000 0.00000 -0.00001 -0.00001 2.12097 R9 2.11953 0.00000 0.00000 -0.00001 -0.00001 2.11952 R10 2.86999 0.00224 0.00000 0.00155 0.00138 2.87137 R11 2.12539 0.00000 0.00000 0.00001 0.00001 2.12540 R12 2.11995 0.00000 0.00000 0.00001 0.00001 2.11996 R13 2.86886 0.00122 0.00000 0.00089 0.00084 2.86969 R14 2.11933 0.00000 0.00000 0.00001 0.00001 2.11934 R15 2.11988 0.00001 0.00000 -0.00002 -0.00002 2.11986 R16 2.87812 0.00246 0.00000 0.00216 0.00200 2.88012 R17 2.11921 0.00000 0.00000 -0.00001 -0.00001 2.11920 R18 2.12023 -0.00001 0.00000 0.00002 0.00002 2.12025 R19 2.87082 0.00082 0.00000 0.00155 0.00154 2.87235 R20 2.12529 0.00000 0.00000 -0.00001 -0.00001 2.12529 R21 2.11980 0.00001 0.00000 -0.00001 -0.00001 2.11980 R22 2.87022 0.00216 0.00000 0.00182 0.00167 2.87190 R23 2.11957 0.00000 0.00000 0.00001 0.00001 2.11957 R24 2.12110 -0.00001 0.00000 0.00000 0.00000 2.12110 R25 2.87476 0.00060 0.00000 0.00149 0.00149 2.87625 R26 2.12063 0.00000 0.00000 0.00001 0.00001 2.12064 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87610 -0.00071 0.00000 -0.00036 -0.00032 2.87577 R29 2.12545 0.00000 0.00000 0.00000 0.00000 2.12545 R30 2.12393 0.00000 0.00000 -0.00001 -0.00001 2.12392 R31 2.78492 0.00033 0.00000 0.00081 0.00095 2.78587 R32 2.64029 -0.01825 0.00000 -0.00060 -0.00046 2.63983 R33 2.72177 -0.03948 0.00000 -0.00002 -0.00004 2.72173 R34 2.79247 0.02737 0.00000 0.01860 0.01874 2.81122 R35 2.03311 -0.00002 0.00000 0.00001 0.00001 2.03312 R36 2.72976 0.05644 0.00000 0.01676 0.01674 2.74651 R37 2.03392 -0.00055 0.00000 -0.00019 -0.00019 2.03373 R38 2.95897 -0.04190 0.00000 -0.07174 -0.07160 2.88737 R39 2.02841 -0.00365 0.00000 -0.00011 -0.00011 2.02830 R40 2.83994 -0.01813 0.00000 0.01269 0.01259 2.85253 R41 2.03001 -0.00120 0.00000 -0.00031 -0.00031 2.02970 A1 1.87703 -0.00041 0.00000 0.00317 0.00314 1.88017 A2 1.90284 0.00132 0.00000 0.00058 0.00045 1.90328 A3 1.94332 0.00081 0.00000 -0.00073 -0.00073 1.94259 A4 1.91725 0.00047 0.00000 0.00834 0.00847 1.92571 A5 1.51605 0.00190 0.00000 0.00911 0.00912 1.52517 A6 2.24346 -0.00362 0.00000 -0.01409 -0.01424 2.22922 A7 1.89184 0.00160 0.00000 -0.00280 -0.00295 1.88889 A8 1.89881 -0.00010 0.00000 0.00562 0.00577 1.90458 A9 1.96955 -0.00247 0.00000 -0.00681 -0.00688 1.96267 A10 1.87369 -0.00037 0.00000 0.00114 0.00114 1.87483 A11 1.90257 -0.00044 0.00000 -0.00355 -0.00346 1.89911 A12 1.92470 0.00187 0.00000 0.00661 0.00652 1.93122 A13 1.90777 -0.00037 0.00000 -0.00139 -0.00138 1.90639 A14 1.91498 0.00052 0.00000 0.00228 0.00224 1.91722 A15 1.94980 -0.00026 0.00000 -0.00226 -0.00223 1.94757 A16 1.87168 -0.00004 0.00000 0.00042 0.00042 1.87210 A17 1.90458 0.00093 0.00000 -0.00197 -0.00211 1.90247 A18 1.91333 -0.00077 0.00000 0.00300 0.00311 1.91644 A19 1.89644 0.00072 0.00000 -0.00015 -0.00025 1.89619 A20 1.90742 -0.00165 0.00000 -0.00100 -0.00084 1.90657 A21 1.97516 0.00156 0.00000 0.00245 0.00236 1.97752 A22 1.86447 0.00023 0.00000 -0.00046 -0.00047 1.86400 A23 1.90947 -0.00090 0.00000 -0.00091 -0.00085 1.90862 A24 1.90763 -0.00003 0.00000 -0.00011 -0.00011 1.90752 A25 1.89879 -0.00056 0.00000 -0.00257 -0.00253 1.89626 A26 1.92584 -0.00124 0.00000 0.00100 0.00112 1.92696 A27 1.96396 0.00303 0.00000 0.00333 0.00305 1.96701 A28 1.86395 0.00046 0.00000 -0.00065 -0.00069 1.86326 A29 1.90022 -0.00207 0.00000 -0.00223 -0.00202 1.89820 A30 1.90820 0.00023 0.00000 0.00085 0.00080 1.90900 A31 1.89722 -0.00216 0.00000 -0.00279 -0.00257 1.89465 A32 1.91170 -0.00132 0.00000 0.00058 0.00066 1.91237 A33 1.96225 0.00576 0.00000 0.00483 0.00432 1.96656 A34 1.86357 0.00089 0.00000 -0.00093 -0.00101 1.86256 A35 1.89889 -0.00137 0.00000 -0.00273 -0.00262 1.89627 A36 1.92728 -0.00204 0.00000 0.00066 0.00085 1.92813 A37 1.91035 0.00017 0.00000 0.00043 0.00039 1.91074 A38 1.90550 0.00071 0.00000 -0.00101 -0.00109 1.90441 A39 1.97529 -0.00147 0.00000 0.00107 0.00125 1.97654 A40 1.86524 -0.00023 0.00000 -0.00014 -0.00011 1.86513 A41 1.90058 0.00091 0.00000 0.00099 0.00087 1.90145 A42 1.90368 -0.00003 0.00000 -0.00140 -0.00139 1.90228 A43 1.90728 -0.00036 0.00000 0.00088 0.00095 1.90824 A44 1.90650 -0.00040 0.00000 -0.00161 -0.00162 1.90488 A45 1.95950 0.00127 0.00000 0.00157 0.00146 1.96095 A46 1.86964 0.00020 0.00000 -0.00029 -0.00031 1.86933 A47 1.91243 -0.00013 0.00000 0.00028 0.00029 1.91272 A48 1.90631 -0.00062 0.00000 -0.00092 -0.00087 1.90544 A49 1.91125 0.00046 0.00000 -0.00146 -0.00144 1.90981 A50 1.91550 0.00160 0.00000 0.00329 0.00321 1.91871 A51 1.96822 -0.00352 0.00000 -0.00437 -0.00426 1.96396 A52 1.87397 -0.00053 0.00000 0.00072 0.00074 1.87471 A53 1.90138 0.00104 0.00000 -0.00122 -0.00130 1.90008 A54 1.89106 0.00108 0.00000 0.00327 0.00329 1.89434 A55 1.91383 0.00221 0.00000 0.00477 0.00474 1.91857 A56 1.89492 0.00228 0.00000 0.00039 0.00026 1.89518 A57 1.92644 -0.00794 0.00000 -0.01203 -0.01177 1.91467 A58 1.87423 -0.00105 0.00000 0.00202 0.00204 1.87627 A59 1.93266 0.00302 0.00000 0.00503 0.00491 1.93757 A60 1.92066 0.00171 0.00000 0.00018 0.00013 1.92079 A61 2.13236 0.01336 0.00000 0.00313 0.00307 2.13543 A62 2.13513 0.01050 0.00000 0.00442 0.00417 2.13930 A63 1.99708 -0.02512 0.00000 -0.01444 -0.01477 1.98231 A64 2.08568 0.00072 0.00000 -0.01033 -0.01034 2.07533 A65 2.09103 0.00082 0.00000 0.00490 0.00486 2.09589 A66 2.10329 -0.00181 0.00000 0.00481 0.00483 2.10812 A67 2.09516 -0.00200 0.00000 -0.00731 -0.00741 2.08775 A68 2.09095 0.00291 0.00000 0.00528 0.00532 2.09627 A69 2.09707 -0.00091 0.00000 0.00205 0.00209 2.09916 A70 2.04738 0.03184 0.00000 0.01640 0.01600 2.06338 A71 2.16037 -0.01810 0.00000 -0.00534 -0.00525 2.15512 A72 2.07194 -0.01424 0.00000 -0.00928 -0.00921 2.06272 A73 2.09631 0.02381 0.00000 -0.00108 -0.00143 2.09488 A74 2.08126 -0.01052 0.00000 0.00083 0.00049 2.08176 A75 2.09993 -0.01225 0.00000 0.00502 0.00470 2.10463 A76 1.70884 0.02703 0.00000 0.04861 0.04907 1.75791 A77 1.91436 -0.00066 0.00000 0.02379 0.02428 1.93865 A78 1.63165 -0.05885 0.00000 -0.03202 -0.03264 1.59900 D1 2.89858 0.00031 0.00000 -0.02472 -0.02468 2.87389 D2 0.86636 -0.00007 0.00000 -0.02758 -0.02754 0.83882 D3 -1.27561 -0.00072 0.00000 -0.03547 -0.03536 -1.31097 D4 0.84583 -0.00025 0.00000 -0.03371 -0.03371 0.81212 D5 -1.18639 -0.00063 0.00000 -0.03658 -0.03657 -1.22296 D6 2.95483 -0.00127 0.00000 -0.04446 -0.04439 2.91043 D7 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-1.21365 -0.00011 0.00000 -0.01624 -0.01621 -1.22986 D81 0.89295 -0.00142 0.00000 -0.02312 -0.02301 0.86994 D82 0.90092 -0.00036 0.00000 -0.01594 -0.01592 0.88500 D83 2.94376 0.00091 0.00000 -0.01063 -0.01065 2.93311 D84 -1.23282 -0.00040 0.00000 -0.01751 -0.01745 -1.25027 D85 -1.13258 -0.00089 0.00000 -0.01794 -0.01790 -1.15048 D86 0.91026 0.00039 0.00000 -0.01263 -0.01263 0.89763 D87 3.01686 -0.00093 0.00000 -0.01951 -0.01943 2.99743 D88 1.14464 -0.00506 0.00000 -0.00933 -0.00942 1.13521 D89 -1.77928 0.00520 0.00000 0.03219 0.03232 -1.74696 D90 -0.97800 -0.00453 0.00000 -0.01062 -0.01072 -0.98872 D91 2.38127 0.00573 0.00000 0.03090 0.03102 2.41229 D92 -3.04741 -0.00618 0.00000 -0.01635 -0.01640 -3.06381 D93 0.31186 0.00409 0.00000 0.02516 0.02534 0.33719 D94 -2.96455 -0.00527 0.00000 0.00126 0.00077 -2.96378 D95 0.09170 -0.00889 0.00000 -0.00682 -0.00718 0.08452 D96 -0.02474 -0.01107 0.00000 -0.03521 -0.03555 -0.06029 D97 3.03151 -0.01468 0.00000 -0.04330 -0.04350 2.98801 D98 3.02279 0.00158 0.00000 -0.00594 -0.00607 3.01671 D99 -0.12194 0.00511 0.00000 -0.00017 -0.00012 -0.12207 D100 0.08333 0.00703 0.00000 0.03077 0.03049 0.11382 D101 -3.06140 0.01056 0.00000 0.03654 0.03644 -3.02496 D102 -0.64836 -0.02755 0.00000 -0.01971 -0.01994 -0.66830 D103 2.58432 -0.02039 0.00000 -0.04242 -0.04248 2.54184 D104 2.57919 -0.02405 0.00000 -0.01157 -0.01193 2.56726 D105 -0.47132 -0.01689 0.00000 -0.03427 -0.03447 -0.50578 D106 0.56774 0.02475 0.00000 0.00171 0.00182 0.56956 D107 -2.45994 0.01525 0.00000 -0.04626 -0.04608 -2.50602 D108 -2.57070 0.02121 0.00000 -0.00408 -0.00414 -2.57485 D109 0.68480 0.01171 0.00000 -0.05205 -0.05205 0.63275 D110 2.99467 0.01205 0.00000 0.06640 0.06622 3.06089 D111 1.06718 0.01962 0.00000 0.04203 0.04230 1.10948 D112 -0.23324 0.00490 0.00000 0.08804 0.08767 -0.14557 D113 -2.16073 0.01247 0.00000 0.06366 0.06375 -2.09698 D114 -2.77396 -0.02422 0.00000 -0.07459 -0.07451 -2.84848 D115 -1.03415 -0.01737 0.00000 -0.03164 -0.03163 -1.06578 D116 0.25248 -0.01447 0.00000 -0.02638 -0.02625 0.22623 D117 1.99229 -0.00762 0.00000 0.01656 0.01663 2.00892 Item Value Threshold Converged? Maximum Force 0.058847 0.000450 NO RMS Force 0.010772 0.000300 NO Maximum Displacement 0.208136 0.001800 NO RMS Displacement 0.038030 0.001200 NO Predicted change in Energy=-1.969872D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:08:30 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 -0.467059 1.515575 1.765937 2 1 0 -0.616785 0.430391 1.514047 3 1 0 -1.354860 1.852922 2.368413 4 6 0 -0.368778 2.315328 0.476591 5 1 0 -0.503537 3.401118 0.725946 6 1 0 -1.210737 2.019931 -0.204484 7 6 0 0.971002 2.134602 -0.217878 8 1 0 1.367857 1.108827 0.005750 9 1 0 0.836401 2.204453 -1.329180 10 6 0 1.984067 3.168603 0.243981 11 1 0 1.988215 3.190627 1.368471 12 1 0 1.657036 4.185418 -0.099025 13 6 0 3.390988 2.897775 -0.259307 14 1 0 3.508016 3.371510 -1.269086 15 1 0 3.551420 1.796258 -0.398280 16 6 0 4.464788 3.451973 0.669496 17 1 0 5.387802 3.656095 0.066180 18 1 0 4.128087 4.437201 1.087601 19 6 0 4.820751 2.491574 1.792560 20 1 0 3.906784 1.907937 2.090682 21 1 0 5.572671 1.749004 1.416364 22 6 0 5.384274 3.187179 3.020644 23 1 0 6.378680 3.640024 2.767382 24 1 0 4.702308 4.029825 3.311745 25 6 0 5.540792 2.239961 4.201707 26 1 0 5.689174 1.193746 3.823905 27 1 0 6.453053 2.515435 4.794937 28 6 0 4.335205 2.261542 5.130121 29 1 0 4.431570 1.449582 5.902440 30 1 0 4.319352 3.245069 5.673846 31 6 0 3.099094 2.098864 4.343429 32 6 0 2.809710 0.927421 3.639572 33 6 0 2.257960 3.210764 3.982089 34 6 0 1.663598 0.922835 2.691175 35 1 0 3.460504 0.074572 3.721012 36 6 0 1.140938 3.001762 3.076043 37 1 0 2.458218 4.190668 4.379449 38 6 0 0.399434 1.686956 3.081783 39 1 0 1.654660 0.362184 1.775957 40 1 0 0.891181 3.766968 2.364911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124051 0.000000 3 H 1.124709 1.816120 0.000000 4 C 1.520420 2.165828 2.182926 0.000000 5 H 2.153644 3.075573 2.412334 1.122175 0.000000 6 H 2.165639 2.415111 2.582336 1.122505 1.809284 7 C 2.527199 2.902579 3.489681 1.519855 2.160818 8 H 2.574999 2.583416 3.680902 2.166388 3.045553 9 H 3.428311 3.652805 4.312469 2.173835 2.729649 10 C 3.325187 3.984382 4.170451 2.513576 2.544509 11 H 2.998692 3.798174 3.737043 2.667773 2.581854 12 H 3.888178 4.676803 4.538756 2.816468 2.442086 13 C 4.571283 5.029415 5.524465 3.875130 4.048630 14 H 5.334518 5.780138 6.259798 4.380918 4.480356 15 H 4.572832 4.785031 5.632884 4.050035 4.503569 16 C 5.410633 5.972070 6.269896 4.969159 4.968907 17 H 6.461456 6.968253 7.349504 5.924889 5.933649 18 H 5.487386 6.224965 6.195295 5.009738 4.759853 19 C 5.377195 5.821756 6.235195 5.356683 5.505723 20 H 4.403398 4.793572 5.269256 4.588212 4.852116 21 H 6.054340 6.329112 6.993418 6.041913 6.334546 22 C 6.213425 6.773657 6.900839 6.350585 6.322794 23 H 7.237425 7.798020 7.947361 7.247809 7.182579 24 H 5.952590 6.669362 6.505234 6.057517 5.846576 25 C 6.523188 6.958003 7.145683 6.986070 7.068459 26 H 6.499078 6.758941 7.222977 7.011508 7.267703 27 H 7.619876 8.068101 8.203076 8.076233 8.107729 28 C 5.910663 6.399321 6.338047 6.617075 6.641446 29 H 6.411832 6.766287 6.792261 7.296074 7.413492 30 H 6.416591 7.042144 6.712723 7.060768 6.911318 31 C 4.438596 4.959532 4.878410 5.198598 5.268870 32 C 3.820163 4.062728 4.451521 4.693987 5.058260 33 C 3.900093 4.699560 4.183319 4.471026 4.273706 34 C 2.397312 2.613098 3.174953 3.312699 3.834121 35 H 4.617852 4.649902 5.308464 5.496422 5.979126 36 C 2.551624 3.484447 2.837179 3.083437 2.895987 37 H 4.748033 5.639668 4.903967 5.171180 4.769011 38 C 1.584814 2.251545 1.901050 2.787836 3.050193 39 H 2.414974 2.287512 3.410354 3.097971 3.872397 40 H 2.696731 3.759080 2.950981 2.694533 2.182955 6 7 8 9 10 6 H 0.000000 7 C 2.184791 0.000000 8 H 2.742892 1.122371 0.000000 9 H 2.343024 1.121602 1.806898 0.000000 10 C 3.424520 1.519464 2.163133 2.172915 0.000000 11 H 3.752067 2.160188 2.564321 3.094598 1.124713 12 H 3.595077 2.165782 3.091927 2.472033 1.121835 13 C 4.685028 2.537811 2.713605 2.855038 1.518577 14 H 5.022626 3.011880 3.365297 2.916019 2.157073 15 H 4.771344 2.608750 2.324596 2.899056 2.180006 16 C 5.918291 3.837896 3.939781 4.326224 2.532852 17 H 6.803750 4.680145 4.759431 4.976902 3.443062 18 H 6.001309 4.119881 4.457279 4.654159 2.630182 19 C 6.370987 4.357736 4.126398 5.069788 3.302006 20 H 5.609755 3.741610 3.381075 4.605501 2.948970 21 H 6.979626 4.898448 4.481085 5.493424 4.033339 22 C 7.433578 5.574308 5.435139 6.369448 4.389944 23 H 8.309990 6.357755 6.256350 7.039854 5.089441 24 H 7.167122 5.474737 5.529954 6.309945 4.188283 25 C 8.065114 6.358208 6.024856 7.261079 5.401505 26 H 8.032389 6.283499 5.767087 7.150190 5.517584 27 H 9.163701 7.438160 7.125593 8.315546 6.411682 28 C 7.698951 6.319419 6.032667 7.346255 5.497724 29 H 8.333994 7.064211 6.653827 8.111191 6.400271 30 H 8.163186 6.867095 6.738113 7.890261 5.911247 31 C 6.266130 5.033445 4.774181 6.108144 4.380993 32 C 5.668715 4.440501 3.913631 5.496659 4.151460 33 C 5.565728 4.522621 4.584942 5.589550 3.748365 34 C 4.224957 3.226555 2.708055 4.300007 3.336904 35 H 6.404251 5.094723 4.387713 6.076739 4.882892 36 C 4.154061 3.410390 3.614055 4.487141 2.959607 37 H 6.259854 5.251155 5.460391 6.258098 4.286202 38 C 3.674653 3.378585 3.276287 4.462661 3.572038 39 H 3.857560 2.753948 1.942515 3.702078 3.214257 40 H 3.751265 3.056434 3.585885 4.011329 2.459834 11 12 13 14 15 11 H 0.000000 12 H 1.803560 0.000000 13 C 2.168686 2.165711 0.000000 14 H 3.049462 2.336154 1.121505 0.000000 15 H 2.740307 3.063711 1.121781 1.800446 0.000000 16 C 2.586558 3.002005 1.524092 2.163328 2.171585 17 H 3.670125 3.771749 2.160615 2.323256 2.654622 18 H 2.492366 2.752738 2.174237 2.659728 3.084634 19 C 2.948185 4.056636 2.533650 3.445466 2.625728 20 H 2.418221 3.878544 2.601591 3.686340 2.516682 21 H 3.863794 4.854350 2.981156 3.755924 2.716730 22 C 3.776626 4.961966 3.849029 4.685734 4.121051 23 H 4.629805 5.550465 4.317184 4.960431 4.627558 24 H 3.441928 4.575067 3.969069 4.779510 4.480809 25 C 4.642391 6.112663 4.995500 5.944926 5.031337 26 H 4.869681 6.371625 4.985779 5.953037 4.770729 27 H 5.668451 7.052764 5.921808 6.795475 5.992177 28 C 4.530074 6.182058 5.508382 6.547221 5.603037 29 H 5.436737 7.155447 6.414609 7.481814 6.371336 30 H 4.896266 6.426369 6.015379 6.991320 6.289634 31 C 3.358032 5.115528 4.680667 5.769503 4.772837 32 C 3.309813 5.091199 4.406976 5.527759 4.196338 33 C 2.627578 4.238696 4.401267 5.400307 4.781370 34 C 2.645336 4.292983 3.948368 5.008149 3.724442 35 H 4.172756 5.894423 4.880394 5.981065 4.465538 36 C 1.915555 3.427602 4.024686 4.961846 4.397111 37 H 3.207331 4.549576 4.905068 5.803364 5.454813 38 C 2.778613 4.235730 4.645252 5.606341 4.696573 39 H 2.877047 4.258248 3.685968 4.665111 3.222045 40 H 1.590139 2.613927 3.727070 4.495569 4.312284 16 17 18 19 20 16 C 0.000000 17 H 1.121433 0.000000 18 H 1.121986 1.800086 0.000000 19 C 1.519983 2.158251 2.182250 0.000000 20 H 2.171448 3.057463 2.729895 1.124653 0.000000 21 H 2.164560 2.343965 3.069416 1.121748 1.804202 22 C 2.538398 2.991447 2.622445 1.519741 2.164317 23 H 2.845956 2.877254 2.919302 2.167108 3.093270 24 H 2.715107 3.338154 2.332917 2.165217 2.574153 25 C 3.886292 4.373948 4.064635 2.527005 2.690101 26 H 4.068046 4.502719 4.521543 2.562201 2.586705 27 H 4.674351 4.979660 4.779435 3.417491 3.763713 28 C 4.618559 5.356887 4.595471 3.380529 3.089784 29 H 5.603069 6.312291 5.674561 4.257737 3.874918 30 H 5.010736 5.723326 4.742511 3.985416 3.846713 31 C 4.146542 5.094901 4.138486 3.102460 2.400768 32 C 4.234855 5.182794 4.535331 3.146794 2.136362 33 C 3.987674 5.032750 3.657811 3.446617 2.827260 34 C 4.281401 5.313286 4.582131 3.638140 2.522479 35 H 4.661242 5.468051 5.139363 3.378031 2.493665 36 C 4.128212 5.246264 3.864899 3.930476 3.133256 37 H 4.282025 5.241424 3.699392 3.893645 3.542267 38 C 5.045941 6.152657 5.044151 4.675206 3.651385 39 H 4.320634 5.263986 4.816372 3.815588 2.749631 40 H 3.967911 5.051342 3.543768 4.170819 3.553176 21 22 23 24 25 21 H 0.000000 22 C 2.162766 0.000000 23 H 2.459849 1.121630 0.000000 24 H 3.090655 1.122438 1.805131 0.000000 25 C 2.828461 1.522048 2.172446 2.167648 0.000000 26 H 2.473487 2.170707 2.752441 3.046236 1.122193 27 H 3.574527 2.177532 2.319744 2.749244 1.122510 28 C 3.947912 2.531253 3.414460 2.562826 1.521794 29 H 4.638604 3.497376 4.291604 3.666422 2.178891 30 H 4.683501 2.859527 3.583902 2.518337 2.160869 31 C 3.848207 2.855913 3.951555 2.713536 2.449874 32 C 3.640276 3.481086 4.566889 3.648878 3.081812 33 C 4.439256 3.270897 4.317419 2.663655 3.430404 34 C 4.193871 4.367978 5.442510 4.390017 4.364534 35 H 3.546319 3.725551 4.705062 4.165765 3.040982 36 C 4.895324 4.247746 5.285507 3.714273 4.605016 37 H 4.943826 3.378630 4.274574 2.490342 3.652274 38 C 5.435058 5.206057 6.297991 4.904756 5.290897 39 H 4.171737 4.841474 5.834683 5.009830 4.950993 40 H 5.185390 4.577556 5.503702 3.935769 5.227279 26 27 28 29 30 26 H 0.000000 27 H 1.809219 0.000000 28 C 2.163243 2.159188 0.000000 29 H 2.442812 2.539488 1.124741 0.000000 30 H 3.083282 2.420234 1.123928 1.813456 0.000000 31 C 2.792429 3.409756 1.474218 2.151180 2.138417 32 C 2.897624 4.138914 2.515701 2.832607 3.433480 33 C 3.983292 4.329320 2.556158 3.393242 2.666937 34 C 4.190672 5.468187 3.857210 4.272161 4.619754 35 H 2.496019 4.008301 2.744727 2.755404 3.821418 36 C 4.951229 5.604433 3.869173 4.607173 4.112188 37 H 4.441762 4.351752 2.794300 3.705020 2.456306 38 C 5.364266 6.345673 4.473938 4.926517 4.950986 39 H 4.600315 6.064265 4.695029 5.091319 5.532192 40 H 5.636565 6.197240 4.666260 5.515319 4.793097 31 32 33 34 35 31 C 0.000000 32 C 1.396939 0.000000 33 C 1.440276 2.373900 0.000000 34 C 2.484680 1.487632 2.693388 0.000000 35 H 2.148436 1.075879 3.368972 2.238076 0.000000 36 C 2.501173 2.721260 1.453389 2.177896 3.790094 37 H 2.188073 3.364483 1.076202 3.763033 4.287232 38 C 3.008252 2.587943 2.566448 1.527928 3.518315 39 H 3.419701 2.264220 3.653135 1.073328 2.669651 40 H 3.401762 3.656301 2.189226 2.965159 4.698321 36 37 38 39 40 36 C 0.000000 37 H 2.201724 0.000000 38 C 1.509495 3.491575 0.000000 39 H 2.986889 4.699060 2.244057 0.000000 40 H 1.074070 2.587178 2.254367 3.538689 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): 0.7924517 0.4548403 0.3311888 Leave Link 202 at Tue Nov 17 19:08:30 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 Tue Nov 17 19:08:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 560.678045932 ECS= 6.303798159 EG= 0.731292262 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.713136353 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.1529878619 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:08:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:08:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:08:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:08:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.170008667062803 DIIS: error= 4.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.170008667062803 IErMin= 1 ErrMin= 4.01D-03 ErrMax= 4.01D-03 EMaxC= 1.00D-01 BMatC= 1.18D-03 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.01D-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=7.82D-04 MaxDP=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.165622227595350 Delta-E= -0.004386439467 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.165622227595350 IErMin= 2 ErrMin= 1.71D-03 ErrMax= 1.71D-03 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.18D-03 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: -0.490D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.482D+00 0.148D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.24D-04 MaxDP=7.69D-03 DE=-4.39D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.164604023421589 Delta-E= -0.001018204174 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.164604023421589 IErMin= 3 ErrMin= 4.87D-04 ErrMax= 4.87D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: 0.152D+00-0.612D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.151D+00-0.609D+00 0.146D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=3.12D-03 DE=-1.02D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.164506718680741 Delta-E= -0.000097304741 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.164506718680741 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.929D-02 0.154D-02-0.289D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.928D-02 0.154D-02-0.288D+00 0.128D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=8.69D-05 MaxDP=1.27D-03 DE=-9.73D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.164486303310582 Delta-E= -0.000020415370 Rises=F Damp=F DIIS: error= 8.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.164486303310582 IErMin= 5 ErrMin= 8.00D-05 ErrMax= 8.00D-05 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 1.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-01 0.931D-01-0.699D-01-0.842D+00 0.185D+01 Coeff: -0.269D-01 0.931D-01-0.699D-01-0.842D+00 0.185D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=9.21D-05 MaxDP=1.25D-03 DE=-2.04D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.164472683836152 Delta-E= -0.000013619474 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.164472683836152 IErMin= 6 ErrMin= 5.59D-05 ErrMax= 5.59D-05 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-02-0.246D-01 0.655D-01-0.269D-01-0.652D+00 0.163D+01 Coeff: 0.599D-02-0.246D-01 0.655D-01-0.269D-01-0.652D+00 0.163D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=9.24D-04 DE=-1.36D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.164466683055139 Delta-E= -0.000006000781 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.164466683055139 IErMin= 7 ErrMin= 3.24D-05 ErrMax= 3.24D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-02-0.532D-02 0.831D-02 0.455D-01-0.155D+00-0.455D+00 Coeff-Com: 0.156D+01 Coeff: 0.179D-02-0.532D-02 0.831D-02 0.455D-01-0.155D+00-0.455D+00 Coeff: 0.156D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.97D-05 MaxDP=6.69D-04 DE=-6.00D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.164464436878120 Delta-E= -0.000002246177 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.164464436878120 IErMin= 8 ErrMin= 1.35D-05 ErrMax= 1.35D-05 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03 0.240D-02-0.692D-02 0.140D-01 0.513D-01-0.238D+00 Coeff-Com: -0.118D+00 0.130D+01 Coeff: -0.510D-03 0.240D-02-0.692D-02 0.140D-01 0.513D-01-0.238D+00 Coeff: -0.118D+00 0.130D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=3.21D-04 DE=-2.25D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.164463977956643 Delta-E= -0.000000458921 Rises=F Damp=F DIIS: error= 6.23D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.164463977956643 IErMin= 9 ErrMin= 6.23D-06 ErrMax= 6.23D-06 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.127D-02-0.344D-02 0.217D-02 0.929D-02 0.324D-01 Coeff-Com: -0.152D+00-0.141D+00 0.125D+01 Coeff: -0.331D-03 0.127D-02-0.344D-02 0.217D-02 0.929D-02 0.324D-01 Coeff: -0.152D+00-0.141D+00 0.125D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=1.26D-04 DE=-4.59D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.164463917450689 Delta-E= -0.000000060506 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.164463917450689 IErMin=10 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 7.94D-10 BMatP= 6.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-04 0.203D-03-0.433D-03-0.680D-03 0.488D-02-0.373D-02 Coeff-Com: 0.236D-01-0.629D-01-0.205D+00 0.124D+01 Coeff: -0.320D-04 0.203D-03-0.433D-03-0.680D-03 0.488D-02-0.373D-02 Coeff: 0.236D-01-0.629D-01-0.205D+00 0.124D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=2.73D-05 DE=-6.05D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.164463912030328 Delta-E= -0.000000005420 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.164463912030328 IErMin=11 ErrMin= 9.42D-07 ErrMax= 9.42D-07 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 7.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-04 0.118D-03-0.164D-03-0.429D-03 0.656D-03 0.156D-02 Coeff-Com: -0.520D-02 0.185D-01 0.149D-01-0.389D+00 0.136D+01 Coeff: -0.377D-04 0.118D-03-0.164D-03-0.429D-03 0.656D-03 0.156D-02 Coeff: -0.520D-02 0.185D-01 0.149D-01-0.389D+00 0.136D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=1.04D-05 DE=-5.42D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.164463911418693 Delta-E= -0.000000000612 Rises=F Damp=F DIIS: error= 3.44D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.164463911418693 IErMin=12 ErrMin= 3.44D-07 ErrMax= 3.44D-07 EMaxC= 1.00D-01 BMatC= 8.68D-12 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-04-0.504D-04 0.577D-04 0.262D-03-0.347D-03-0.537D-03 Coeff-Com: 0.161D-02-0.786D-02-0.712D-02 0.147D+00-0.733D+00 0.160D+01 Coeff: 0.157D-04-0.504D-04 0.577D-04 0.262D-03-0.347D-03-0.537D-03 Coeff: 0.161D-02-0.786D-02-0.712D-02 0.147D+00-0.733D+00 0.160D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=4.96D-06 DE=-6.12D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.164463911327971 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 8.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.164463911327971 IErMin=13 ErrMin= 8.52D-08 ErrMax= 8.52D-08 EMaxC= 1.00D-01 BMatC= 7.30D-13 BMatP= 8.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-05-0.629D-05 0.203D-04-0.691D-04 0.478D-04 0.996D-04 Coeff-Com: -0.549D-03 0.270D-02 0.218D-02-0.479D-01 0.259D+00-0.763D+00 Coeff-Com: 0.155D+01 Coeff: 0.133D-05-0.629D-05 0.203D-04-0.691D-04 0.478D-04 0.996D-04 Coeff: -0.549D-03 0.270D-02 0.218D-02-0.479D-01 0.259D+00-0.763D+00 Coeff: 0.155D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=1.63D-06 DE=-9.07D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.164463911317398 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.164463911317398 IErMin=14 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 7.97D-14 BMatP= 7.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-05-0.658D-05 0.106D-04 0.804D-05-0.355D-04 0.156D-04 Coeff-Com: 0.711D-04-0.562D-03-0.289D-03 0.104D-01-0.571D-01 0.197D+00 Coeff-Com: -0.660D+00 0.151D+01 Coeff: 0.192D-05-0.658D-05 0.106D-04 0.804D-05-0.355D-04 0.156D-04 Coeff: 0.711D-04-0.562D-03-0.289D-03 0.104D-01-0.571D-01 0.197D+00 Coeff: -0.660D+00 0.151D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=5.10D-07 DE=-1.06D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.164463911318762 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.164463911317398 IErMin=15 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 9.35D-15 BMatP= 7.97D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-06-0.147D-05 0.487D-05-0.165D-04 0.226D-04-0.123D-04 Coeff-Com: 0.172D-04 0.117D-03 0.232D-04-0.229D-02 0.129D-01-0.444D-01 Coeff-Com: 0.174D+00-0.669D+00 0.153D+01 Coeff: 0.385D-06-0.147D-05 0.487D-05-0.165D-04 0.226D-04-0.123D-04 Coeff: 0.172D-04 0.117D-03 0.232D-04-0.229D-02 0.129D-01-0.444D-01 Coeff: 0.174D+00-0.669D+00 0.153D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=1.78D-07 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.99D-09 MaxDP=1.78D-07 DE= 1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.164463911319 A.U. after 16 cycles Convg = 0.6992D-08 -V/T = 1.0011 KE=-1.435467023263D+02 PE=-1.107379906703D+03 EE= 5.959380850789D+02 Leave Link 502 at Tue Nov 17 19:08:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:08:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:08:33 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7064212290 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:08:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.072D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:08:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:08:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.896521066896 Leave Link 401 at Tue Nov 17 19:08:35 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:08:36 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000517 CU -0.000779 UV -0.000588 TOTAL -230.545645 ITN= 1 MaxIt= 64 E= -230.5437610437 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5460297663 DE=-2.27D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5466191735 DE=-5.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5467915606 DE=-1.72D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5468871798 DE=-9.56D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5469207747 DE=-3.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5469384618 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5469479199 DE=-9.46D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5469527958 DE=-4.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5469555078 DE=-2.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5469569144 DE=-1.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5469576872 DE=-7.73D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5469580876 DE=-4.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5469583009 DE=-2.13D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5469584087 DE=-1.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5469584628 DE=-5.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5469584881 DE=-2.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5469584990 DE=-1.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5469585027 DE=-3.71D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6002943077 ( 1) 0.8524964 ( 3)-0.2477500 ( 13)-0.1918130 ( 31)-0.1842453 ( 2) 0.1739424 ( 9)-0.1385316 ( 64) 0.1268305 ( 17) 0.1048466 ( 36) 0.0937705 ( 101)-0.0759589 ( 67) 0.0594088 ( 41) 0.0535960 ( 78)-0.0520670 ( 23) 0.0496884 ( 69)-0.0490713 ( 43)-0.0484249 ( 6)-0.0473557 ( 62)-0.0462091 ( 105)-0.0442079 ( 73) 0.0428623 ( 5)-0.0411362 ( 30)-0.0409008 ( 4) 0.0403255 ( 42)-0.0386128 ( 48)-0.0352170 ( 60)-0.0306679 ( 88) 0.0301985 ( 142)-0.0298183 ( 57)-0.0291774 ( 171) 0.0276600 ( 84) 0.0272889 ( 135) 0.0267824 ( 160) 0.0266495 ( 10)-0.0263001 ( 29)-0.0247737 ( 50)-0.0213260 ( 93) 0.0208675 ( 22) 0.0207979 ( 14)-0.0207761 ( 85) 0.0200237 ( 152) 0.0192986 ( 11)-0.0184329 ( 34)-0.0182966 ( 116) 0.0178360 ( 55)-0.0176324 ( 8) 0.0174993 ( 95)-0.0171761 ( 51)-0.0169214 ( 120)-0.0167518 ( 126)-0.0151252 ( ( 2) EIGENVALUE -230.5469585032 ( 4) 0.8317476 ( 6)-0.2340706 ( 20) 0.2063047 ( 5)-0.1992463 ( 47)-0.1494728 ( 7)-0.1376474 ( 22) 0.1257664 ( 24) 0.1176494 ( 37) 0.1089166 ( 21)-0.0928399 ( 137)-0.0770077 ( 58) 0.0738584 ( 70)-0.0715040 ( 71)-0.0704495 ( 106) 0.0680535 ( 19)-0.0678911 ( 113) 0.0668841 ( 13) 0.0592215 ( 45) 0.0565392 ( 49)-0.0523255 ( 76) 0.0489023 ( 26) 0.0456475 ( 2)-0.0410595 ( 99)-0.0400146 ( 52)-0.0397290 ( 1)-0.0384537 ( 72)-0.0346453 ( 16) 0.0341891 ( 39)-0.0340628 ( 166)-0.0331243 ( 103) 0.0298049 ( 25) 0.0293659 ( 125)-0.0291772 ( 108)-0.0290264 ( 107)-0.0282921 ( 56) 0.0278377 ( 44) 0.0274091 ( 154)-0.0270630 ( 28) 0.0255824 ( 63) 0.0246565 ( 66) 0.0243901 ( 61)-0.0239152 ( 149) 0.0231422 ( 102)-0.0229529 ( 32)-0.0222440 ( 18) 0.0222038 ( 150) 0.0217479 ( 173)-0.0208867 ( 86)-0.0207025 ( 168)-0.0195376 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189809D+01 2 -0.470976D-02 0.102168D+01 3 -0.167457D-01 -0.496652D-01 0.175245D+01 4 -0.732679D-01 0.100378D+00 -0.320535D+00 0.993654D+00 5 -0.153721D-01 -0.301187D+00 0.124787D+00 0.828416D-02 0.226794D+00 6 -0.746327D-02 0.145114D-01 0.809328D-01 -0.226142D-01 0.395465D-02 6 6 0.107328D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192856D+01 2 0.470936D-02 0.180009D+01 3 0.167457D-01 0.496637D-01 0.174668D+01 4 0.732682D-01 -0.100382D+00 0.320533D+00 0.257155D+00 5 0.153731D-01 0.301187D+00 -0.124784D+00 -0.828429D-02 0.194518D+00 6 0.746296D-02 -0.145112D-01 -0.809330D-01 0.226141D-01 -0.395426D-02 6 6 0.729977D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191333D+01 2 -0.198738D-06 0.141089D+01 3 -0.456703D-08 -0.726294D-06 0.174957D+01 4 0.175842D-06 -0.191728D-05 -0.727587D-06 0.625405D+00 5 0.455788D-06 0.310423D-08 0.124753D-05 -0.641499D-07 0.210656D+00 6 -0.159162D-06 0.950685D-07 -0.102877D-06 -0.613022D-07 0.197411D-06 6 6 0.901627D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:13:51 2009, MaxMem= 104857600 cpu: 314.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:13:51 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:13:52 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= -0.0533358 Derivative Coupling -0.0020930295 0.0042275940 0.0006931912 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000040874 0.0012967837 -0.0002317220 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0137723294 0.0526842538 0.0080927760 -0.0345830619 -0.0309235696 -0.0403156364 0.0449048551 -0.0209830066 0.0308109068 0.0598153924 -0.0300879089 0.0247181484 0.0046645250 0.0026502231 -0.0048378596 -0.0470835574 -0.0394493484 -0.0320042005 -0.0039866806 -0.0012638942 0.0045888787 -0.0041109245 0.0595717904 0.0052698401 -0.0046065897 -0.0014526006 0.0023741425 0.0008554879 0.0037296833 0.0008415349 Unscaled Gradient Difference -0.0020617201 -0.0020461457 0.0018015021 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008170833 -0.0004790625 -0.0002849663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0126077005 -0.0207003227 -0.0027285750 -0.0058645271 0.0062029356 -0.0059094556 -0.0418353595 0.0053633053 -0.0321083073 -0.0156697708 -0.0388992067 0.0291955473 0.0032522963 0.0021509070 -0.0054326773 0.0095392101 0.0482491193 0.0645699914 0.0070852935 0.0023661618 -0.0095874614 0.0796112508 0.0074186178 -0.0633247429 -0.0059669851 -0.0192610025 0.0088342344 -0.0162990711 0.0096346931 0.0149749105 Gradient of iOther State 0.0025613806 -0.0099326355 -0.0452530477 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000933146 0.0006129416 -0.0089895697 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0427571647 -0.0063655763 0.0250246856 0.0153500343 0.0008627963 0.0281985142 0.0127339259 0.0117978384 0.0126511819 0.0205155377 0.0212170192 -0.0812862157 -0.0029546104 -0.0015654857 0.0098386837 0.0090567961 -0.0068230207 -0.0660905352 -0.0061440784 -0.0029082201 0.0126450014 -0.1137658451 -0.0168444374 0.1393153629 0.0014239675 0.0208254962 -0.0103957075 0.0183724126 -0.0108767162 -0.0156583539 Gradient of iVec State. 0.0004996605 -0.0119787812 -0.0434515456 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009103979 0.0001338791 -0.0092745359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0301494642 -0.0270658990 0.0222961106 0.0094855072 0.0070657319 0.0222890586 -0.0291014336 0.0171611437 -0.0194571254 0.0048457669 -0.0176821874 -0.0520906684 0.0002976860 0.0005854214 0.0044060064 0.0185960062 0.0414260987 -0.0015205438 0.0009412151 -0.0005420583 0.0030575400 -0.0341545943 -0.0094258196 0.0759906200 -0.0045430176 0.0015644938 -0.0015614731 0.0020733414 -0.0012420231 -0.0006834434 The angle between DerCp and UGrDif has cos=-0.302 and it is: 1.877 rad or :107.55 degrees. The length**2 of DerCp is:0.0239 and GrDif is:0.0244 But the length of DerCp is:0.1545 and GrDif is:0.1562 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1545) and UGrDif(L=0.1562) is 107.55 degs Angle of Force (L=0.1365) and UGrDif(L=0.1562) is 102.72 degs Angle of Force (L=0.1365) and DerCp (L=0.1545) is 113.47 degs Projected Gradient of iVec State. -0.0011199003 -0.0107389180 -0.0425492526 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011758125 0.0005627966 -0.0094723891 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0198061558 -0.0100451088 0.0250582345 -0.0080500873 -0.0048701160 0.0021499956 -0.0225068187 0.0094397181 -0.0160455652 0.0267323548 -0.0439931582 -0.0313786056 0.0034679348 0.0024857774 0.0004442988 0.0004537360 0.0393930178 0.0051469370 0.0014584052 -0.0003388703 0.0019938602 -0.0099709333 0.0199027611 0.0576574816 -0.0085750532 -0.0053915839 0.0024002630 -0.0028716062 0.0035936843 0.0045947417 Projected Ivec Gradient: RMS= 0.01053 MAX= 0.05766 Leave Link 1003 at Tue Nov 17 19:15:13 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.075990620 RMS 0.012456584 Leave Link 716 at Tue Nov 17 19:15:13 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:15:14 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= 84.906254222 ECS= 2.046673690 EG= 0.224492731 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.177420643 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 118.4618424775 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:15:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:15:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:15:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:15:18 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= 0.211133527668437 DIIS: error= 3.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211133527668437 IErMin= 1 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 6.34D-04 BMatP= 6.34D-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=1.79D-03 MaxDP=9.53D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208556585265171 Delta-E= -0.002576942403 Rises=F Damp=F DIIS: error= 1.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208556585265171 IErMin= 2 ErrMin= 1.70D-03 ErrMax= 1.70D-03 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 6.34D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02 Coeff-Com: -0.563D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D+00 0.155D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=8.01D-03 DE=-2.58D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207821469013197 Delta-E= -0.000735116252 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207821469013197 IErMin= 3 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.227D+00-0.793D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.226D+00-0.789D+00 0.156D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.52D-04 MaxDP=3.26D-03 DE=-7.35D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207738042610714 Delta-E= -0.000083426402 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207738042610714 IErMin= 4 ErrMin= 1.26D-04 ErrMax= 1.26D-04 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 7.83D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: -0.404D-01 0.172D+00-0.578D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.404D-01 0.172D+00-0.577D+00 0.145D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.68D-04 MaxDP=1.53D-03 DE=-8.34D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207718328127243 Delta-E= -0.000019714483 Rises=F Damp=F DIIS: error= 8.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207718328127243 IErMin= 5 ErrMin= 8.94D-05 ErrMax= 8.94D-05 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.535D-01 0.134D+00-0.150D+01 0.233D+01 Coeff: -0.235D-01 0.535D-01 0.134D+00-0.150D+01 0.233D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.38D-04 MaxDP=1.77D-03 DE=-1.97D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207703643644777 Delta-E= -0.000014684482 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207703643644777 IErMin= 6 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 5.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.584D-01-0.472D-01 0.112D+01-0.236D+01 0.233D+01 Coeff: 0.214D-01-0.584D-01-0.472D-01 0.112D+01-0.236D+01 0.233D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=1.24D-03 DE=-1.47D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207699332981875 Delta-E= -0.000004310663 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207699332981875 IErMin= 7 ErrMin= 1.36D-05 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.330D-01-0.372D-01-0.164D+00 0.546D+00-0.939D+00 Coeff-Com: 0.157D+01 Coeff: -0.105D-01 0.330D-01-0.372D-01-0.164D+00 0.546D+00-0.939D+00 Coeff: 0.157D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=3.29D-04 DE=-4.31D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207699007421368 Delta-E= -0.000000325561 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207699007421368 IErMin= 8 ErrMin= 4.20D-06 ErrMax= 4.20D-06 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 1.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-02-0.672D-02 0.193D-02 0.739D-01-0.195D+00 0.313D+00 Coeff-Com: -0.730D+00 0.154D+01 Coeff: 0.233D-02-0.672D-02 0.193D-02 0.739D-01-0.195D+00 0.313D+00 Coeff: -0.730D+00 0.154D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=7.61D-05 DE=-3.26D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207698982697337 Delta-E= -0.000000024724 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207698982697337 IErMin= 9 ErrMin= 1.64D-06 ErrMax= 1.64D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-02 0.417D-02-0.294D-02-0.336D-01 0.971D-01-0.158D+00 Coeff-Com: 0.352D+00-0.910D+00 0.165D+01 Coeff: -0.138D-02 0.417D-02-0.294D-02-0.336D-01 0.971D-01-0.158D+00 Coeff: 0.352D+00-0.910D+00 0.165D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=3.68D-06 MaxDP=2.13D-05 DE=-2.47D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207698980723478 Delta-E= -0.000000001974 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207698980723478 IErMin=10 ErrMin= 4.13D-07 ErrMax= 4.13D-07 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03-0.216D-02 0.162D-02 0.166D-01-0.470D-01 0.742D-01 Coeff-Com: -0.159D+00 0.410D+00-0.912D+00 0.162D+01 Coeff: 0.708D-03-0.216D-02 0.162D-02 0.166D-01-0.470D-01 0.742D-01 Coeff: -0.159D+00 0.410D+00-0.912D+00 0.162D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=8.32D-07 MaxDP=7.45D-06 DE=-1.97D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207698980597229 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207698980597229 IErMin=11 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 9.37D-13 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.802D-03-0.469D-03-0.733D-02 0.200D-01-0.315D-01 Coeff-Com: 0.685D-01-0.178D+00 0.416D+00-0.925D+00 0.164D+01 Coeff: -0.265D-03 0.802D-03-0.469D-03-0.733D-02 0.200D-01-0.315D-01 Coeff: 0.685D-01-0.178D+00 0.416D+00-0.925D+00 0.164D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=1.71D-06 DE=-1.26D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207698980587068 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207698980587068 IErMin=12 ErrMin= 3.60D-08 ErrMax= 3.60D-08 EMaxC= 1.00D-01 BMatC= 9.34D-14 BMatP= 9.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-03-0.330D-03 0.234D-03 0.267D-02-0.728D-02 0.113D-01 Coeff-Com: -0.240D-01 0.617D-01-0.146D+00 0.349D+00-0.880D+00 0.163D+01 Coeff: 0.108D-03-0.330D-03 0.234D-03 0.267D-02-0.728D-02 0.113D-01 Coeff: -0.240D-01 0.617D-01-0.146D+00 0.349D+00-0.880D+00 0.163D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=7.68D-08 MaxDP=5.61D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207698980586031 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207698980586031 IErMin=13 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 7.54D-15 BMatP= 9.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.578D-04-0.292D-04-0.567D-03 0.143D-02-0.212D-02 Coeff-Com: 0.424D-02-0.107D-01 0.260D-01-0.658D-01 0.225D+00-0.687D+00 Coeff-Com: 0.151D+01 Coeff: -0.192D-04 0.578D-04-0.292D-04-0.567D-03 0.143D-02-0.212D-02 Coeff: 0.424D-02-0.107D-01 0.260D-01-0.658D-01 0.225D+00-0.687D+00 Coeff: 0.151D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.14D-07 DE=-1.04D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207698980585789 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.72D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207698980585789 IErMin=14 ErrMin= 2.72D-09 ErrMax= 2.72D-09 EMaxC= 1.00D-01 BMatC= 5.86D-16 BMatP= 7.54D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-06-0.112D-05-0.149D-05 0.293D-04-0.294D-04 0.233D-05 Coeff-Com: 0.114D-03-0.403D-03 0.625D-03 0.592D-03-0.310D-01 0.178D+00 Coeff-Com: -0.683D+00 0.154D+01 Coeff: 0.408D-06-0.112D-05-0.149D-05 0.293D-04-0.294D-04 0.233D-05 Coeff: 0.114D-03-0.403D-03 0.625D-03 0.592D-03-0.310D-01 0.178D+00 Coeff: -0.683D+00 0.154D+01 Gap= 0.276 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=2.78D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.33D-09 MaxDP=2.78D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207698980586 A.U. after 15 cycles Convg = 0.5326D-08 -V/T = 1.0042 KE=-4.926788436059D+01 PE=-1.670246164311D+02 EE= 9.803835729482D+01 Leave Link 502 at Tue Nov 17 19:15:18 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 Tue Nov 17 19:15:19 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.207698980586 ONIOM: gridpoint 2 method: high system: model energy: -230.546958503172 ONIOM: gridpoint 3 method: low system: real energy: 0.164463911319 ONIOM: extrapolated energy = -230.590193572439 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=0.1550) and UGrDif(L=0.1556) is 107.78 degs Angle of Force (L=0.1261) and UGrDif(L=0.1556) is 101.32 degs Angle of Force (L=0.1261) and DerCp (L=0.1550) is 116.21 degs Conical Intersection: SCoef= 0.68542026 EDif= -0.05333580 (' Scaled Projected Gradient of iVec State. ') -0.0017847210 -0.0087475911 -0.0299484067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012381240 0.0001790473 -0.0069916230 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0120515815 -0.0236023765 0.0205935667 -0.0118326455 -0.0007634220 -0.0016529661 -0.0499475229 0.0129815041 -0.0371003589 0.0163867862 -0.0693953064 -0.0123165378 0.0055883948 0.0038888259 -0.0031023773 0.0067684915 0.0710212907 0.0474412668 0.0061001253 0.0012111447 -0.0042858174 0.0414394607 0.0213262506 0.0047964468 -0.0124716564 -0.0179905839 0.0081762307 -0.0135364182 0.0098912165 0.0143905762 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:15:19 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 0.001784721 0.008747591 0.029948407 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 -0.001238124 -0.000179047 0.006991623 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.012051581 0.023602377 -0.020593567 32 6 0.011832646 0.000763422 0.001652966 33 6 0.049947523 -0.012981504 0.037100359 34 6 -0.016386786 0.069395306 0.012316538 35 1 -0.005588395 -0.003888826 0.003102377 36 6 -0.006768492 -0.071021291 -0.047441267 37 1 -0.006100125 -0.001211145 0.004285817 38 6 -0.041439461 -0.021326251 -0.004796447 39 1 0.012471656 0.017990584 -0.008176231 40 1 0.013536418 -0.009891216 -0.014390576 ------------------------------------------------------------------- Cartesian Forces: Max 0.071021291 RMS 0.013618379 Leave Link 716 at Tue Nov 17 19:15:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049106371 RMS 0.009052528 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 --- 0.00381 0.00520 0.00525 0.00541 0.00566 Eigenvalues --- 0.00829 0.00867 0.01080 0.01361 0.01746 Eigenvalues --- 0.01836 0.01972 0.02081 0.02131 0.02482 Eigenvalues --- 0.02596 0.02771 0.03128 0.03522 0.03649 Eigenvalues --- 0.03664 0.03717 0.03857 0.04376 0.04594 Eigenvalues --- 0.04786 0.04877 0.04932 0.04957 0.04967 Eigenvalues --- 0.04981 0.04993 0.05319 0.05683 0.06547 Eigenvalues --- 0.06814 0.07055 0.08227 0.08332 0.08347 Eigenvalues --- 0.08354 0.08417 0.08419 0.08512 0.08523 Eigenvalues --- 0.08532 0.09093 0.09332 0.10755 0.11524 Eigenvalues --- 0.12151 0.12233 0.12245 0.12293 0.12318 Eigenvalues --- 0.12372 0.13417 0.13500 0.14309 0.15424 Eigenvalues --- 0.15941 0.15983 0.16003 0.16113 0.16974 Eigenvalues --- 0.18186 0.19171 0.20274 0.21919 0.21927 Eigenvalues --- 0.21931 0.21950 0.23170 0.23364 0.29663 Eigenvalues --- 0.29888 0.29976 0.30329 0.30409 0.30575 Eigenvalues --- 0.30636 0.30670 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.33779 0.35041 Eigenvalues --- 0.36482 0.36489 0.36492 0.36653 0.40635 Eigenvalues --- 0.42154 0.44998 0.63382 5.118921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 70.65 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.188 Iteration 1 RMS(Cart)= 0.03946045 RMS(Int)= 0.00056637 Iteration 2 RMS(Cart)= 0.00135724 RMS(Int)= 0.00016982 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00016982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12415 -0.00002 0.00000 -0.00001 -0.00001 2.12414 R2 2.12539 0.00001 0.00000 0.00002 0.00002 2.12541 R3 2.87318 -0.00037 0.00000 -0.00131 -0.00132 2.87186 R4 2.99486 -0.02841 0.00000 -0.05906 -0.05890 2.93596 R5 2.12060 0.00001 0.00000 0.00001 0.00001 2.12061 R6 2.12123 0.00000 0.00000 -0.00001 -0.00001 2.12122 R7 2.87211 0.00075 0.00000 0.00057 0.00054 2.87265 R8 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12097 R9 2.11952 0.00000 0.00000 -0.00001 -0.00001 2.11951 R10 2.87137 0.00163 0.00000 0.00160 0.00138 2.87275 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12540 R12 2.11996 -0.00001 0.00000 0.00001 0.00001 2.11997 R13 2.86969 0.00086 0.00000 0.00097 0.00093 2.87062 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11986 0.00002 0.00000 -0.00001 -0.00001 2.11985 R16 2.88012 0.00181 0.00000 0.00228 0.00208 2.88220 R17 2.11920 0.00001 0.00000 -0.00001 -0.00001 2.11920 R18 2.12025 -0.00003 0.00000 0.00000 0.00000 2.12025 R19 2.87235 0.00056 0.00000 0.00165 0.00166 2.87401 R20 2.12529 0.00001 0.00000 0.00000 0.00000 2.12529 R21 2.11980 0.00001 0.00000 0.00000 0.00000 2.11979 R22 2.87190 0.00167 0.00000 0.00198 0.00178 2.87367 R23 2.11957 0.00000 0.00000 0.00001 0.00001 2.11958 R24 2.12110 -0.00001 0.00000 -0.00001 -0.00001 2.12110 R25 2.87625 0.00037 0.00000 0.00157 0.00159 2.87784 R26 2.12064 0.00000 0.00000 0.00001 0.00001 2.12064 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87577 -0.00045 0.00000 -0.00036 -0.00033 2.87544 R29 2.12545 -0.00001 0.00000 0.00000 0.00000 2.12545 R30 2.12392 0.00001 0.00000 -0.00001 -0.00001 2.12391 R31 2.78587 0.00093 0.00000 0.00123 0.00139 2.78726 R32 2.63983 -0.01500 0.00000 -0.00078 -0.00069 2.63914 R33 2.72173 -0.04347 0.00000 -0.00398 -0.00408 2.71765 R34 2.81122 0.00827 0.00000 0.01202 0.01218 2.82339 R35 2.03312 -0.00008 0.00000 -0.00034 -0.00034 2.03278 R36 2.74651 0.04202 0.00000 0.01173 0.01173 2.75824 R37 2.03373 -0.00064 0.00000 -0.00043 -0.00043 2.03330 R38 2.88737 -0.02811 0.00000 -0.05326 -0.05308 2.83429 R39 2.02830 -0.00255 0.00000 0.00022 0.00022 2.02852 R40 2.85253 -0.03487 0.00000 0.00550 0.00550 2.85803 R41 2.02970 -0.00065 0.00000 -0.00026 -0.00026 2.02944 A1 1.88017 -0.00032 0.00000 0.00352 0.00348 1.88366 A2 1.90328 0.00094 0.00000 0.00036 0.00021 1.90349 A3 1.94259 0.00045 0.00000 -0.00100 -0.00092 1.94167 A4 1.92571 0.00039 0.00000 0.00943 0.00963 1.93534 A5 1.52517 0.00158 0.00000 0.01013 0.01013 1.53529 A6 2.22922 -0.00267 0.00000 -0.01576 -0.01606 2.21316 A7 1.88889 0.00152 0.00000 -0.00275 -0.00298 1.88590 A8 1.90458 -0.00001 0.00000 0.00607 0.00631 1.91089 A9 1.96267 -0.00248 0.00000 -0.00799 -0.00807 1.95460 A10 1.87483 -0.00037 0.00000 0.00131 0.00131 1.87614 A11 1.89911 -0.00033 0.00000 -0.00367 -0.00350 1.89561 A12 1.93122 0.00176 0.00000 0.00715 0.00699 1.93821 A13 1.90639 -0.00022 0.00000 -0.00164 -0.00164 1.90475 A14 1.91722 0.00077 0.00000 0.00265 0.00253 1.91975 A15 1.94757 -0.00093 0.00000 -0.00266 -0.00248 1.94509 A16 1.87210 -0.00015 0.00000 0.00048 0.00052 1.87262 A17 1.90247 0.00106 0.00000 -0.00207 -0.00233 1.90014 A18 1.91644 -0.00049 0.00000 0.00329 0.00343 1.91987 A19 1.89619 0.00040 0.00000 -0.00028 -0.00040 1.89580 A20 1.90657 -0.00157 0.00000 -0.00114 -0.00088 1.90569 A21 1.97752 0.00197 0.00000 0.00310 0.00286 1.98038 A22 1.86400 0.00030 0.00000 -0.00056 -0.00060 1.86340 A23 1.90862 -0.00106 0.00000 -0.00121 -0.00108 1.90754 A24 1.90752 -0.00012 0.00000 -0.00012 -0.00011 1.90741 A25 1.89626 -0.00005 0.00000 -0.00267 -0.00267 1.89359 A26 1.92696 -0.00068 0.00000 0.00131 0.00145 1.92841 A27 1.96701 0.00121 0.00000 0.00290 0.00267 1.96968 A28 1.86326 0.00018 0.00000 -0.00066 -0.00069 1.86257 A29 1.89820 -0.00133 0.00000 -0.00230 -0.00204 1.89616 A30 1.90900 0.00059 0.00000 0.00113 0.00100 1.91000 A31 1.89465 -0.00152 0.00000 -0.00266 -0.00237 1.89227 A32 1.91237 -0.00120 0.00000 0.00035 0.00047 1.91284 A33 1.96656 0.00451 0.00000 0.00510 0.00441 1.97097 A34 1.86256 0.00069 0.00000 -0.00103 -0.00113 1.86143 A35 1.89627 -0.00104 0.00000 -0.00285 -0.00272 1.89355 A36 1.92813 -0.00164 0.00000 0.00066 0.00094 1.92906 A37 1.91074 0.00024 0.00000 0.00042 0.00037 1.91111 A38 1.90441 0.00060 0.00000 -0.00111 -0.00123 1.90318 A39 1.97654 -0.00140 0.00000 0.00131 0.00159 1.97813 A40 1.86513 -0.00022 0.00000 -0.00017 -0.00013 1.86501 A41 1.90145 0.00062 0.00000 0.00072 0.00056 1.90201 A42 1.90228 0.00022 0.00000 -0.00126 -0.00126 1.90102 A43 1.90824 -0.00015 0.00000 0.00118 0.00128 1.90952 A44 1.90488 -0.00041 0.00000 -0.00180 -0.00182 1.90306 A45 1.96095 0.00094 0.00000 0.00128 0.00114 1.96209 A46 1.86933 0.00015 0.00000 -0.00025 -0.00027 1.86906 A47 1.91272 -0.00012 0.00000 0.00030 0.00030 1.91303 A48 1.90544 -0.00043 0.00000 -0.00079 -0.00072 1.90473 A49 1.90981 0.00030 0.00000 -0.00209 -0.00206 1.90775 A50 1.91871 0.00113 0.00000 0.00387 0.00376 1.92247 A51 1.96396 -0.00244 0.00000 -0.00424 -0.00413 1.95982 A52 1.87471 -0.00037 0.00000 0.00071 0.00073 1.87544 A53 1.90008 0.00059 0.00000 -0.00191 -0.00202 1.89806 A54 1.89434 0.00087 0.00000 0.00386 0.00389 1.89824 A55 1.91857 0.00153 0.00000 0.00433 0.00431 1.92288 A56 1.89518 0.00200 0.00000 0.00126 0.00109 1.89627 A57 1.91467 -0.00623 0.00000 -0.01312 -0.01283 1.90184 A58 1.87627 -0.00084 0.00000 0.00224 0.00227 1.87854 A59 1.93757 0.00236 0.00000 0.00525 0.00508 1.94265 A60 1.92079 0.00135 0.00000 0.00035 0.00033 1.92112 A61 2.13543 0.00971 0.00000 0.00053 0.00064 2.13607 A62 2.13930 0.00818 0.00000 0.00198 0.00185 2.14115 A63 1.98231 -0.01910 0.00000 -0.00931 -0.00973 1.97258 A64 2.07533 -0.00189 0.00000 -0.01089 -0.01098 2.06436 A65 2.09589 0.00249 0.00000 0.00788 0.00789 2.10378 A66 2.10812 -0.00087 0.00000 0.00271 0.00279 2.11091 A67 2.08775 -0.00250 0.00000 -0.00694 -0.00704 2.08071 A68 2.09627 0.00342 0.00000 0.00601 0.00603 2.10230 A69 2.09916 -0.00092 0.00000 0.00089 0.00091 2.10008 A70 2.06338 0.02576 0.00000 0.00934 0.00911 2.07249 A71 2.15512 -0.01729 0.00000 -0.00736 -0.00724 2.14788 A72 2.06272 -0.00888 0.00000 -0.00207 -0.00197 2.06075 A73 2.09488 0.02099 0.00000 -0.00136 -0.00146 2.09342 A74 2.08176 -0.00920 0.00000 0.00113 0.00091 2.08267 A75 2.10463 -0.01121 0.00000 0.00225 0.00204 2.10667 A76 1.75791 0.02557 0.00000 0.05452 0.05482 1.81273 A77 1.93865 0.00094 0.00000 0.02804 0.02824 1.96689 A78 1.59900 -0.04911 0.00000 -0.02608 -0.02683 1.57217 D1 2.87389 0.00027 0.00000 -0.02677 -0.02670 2.84719 D2 0.83882 -0.00012 0.00000 -0.03010 -0.03003 0.80879 D3 -1.31097 -0.00067 0.00000 -0.03817 -0.03797 -1.34894 D4 0.81212 -0.00015 0.00000 -0.03684 -0.03684 0.77528 D5 -1.22296 -0.00053 0.00000 -0.04017 -0.04016 -1.26312 D6 2.91043 -0.00108 0.00000 -0.04823 -0.04810 2.86233 D7 -0.98583 -0.00117 0.00000 -0.05033 -0.05007 -1.03590 D8 -3.02090 -0.00156 0.00000 -0.05365 -0.05340 -3.07430 D9 1.11249 -0.00211 0.00000 -0.06172 -0.06134 1.05116 D10 0.99627 0.02101 0.00000 0.03524 0.03493 1.03120 D11 2.67098 -0.02219 0.00000 0.03532 0.03595 2.70693 D12 2.88155 0.02133 0.00000 0.04295 0.04262 2.92417 D13 -1.72692 -0.02187 0.00000 0.04303 0.04363 -1.68329 D14 -1.41441 0.02236 0.00000 0.05894 0.05852 -1.35589 D15 0.26030 -0.02085 0.00000 0.05902 0.05953 0.31983 D16 0.53067 -0.00066 0.00000 0.02147 0.02164 0.55231 D17 2.57953 -0.00052 0.00000 0.02263 0.02277 2.60230 D18 -1.57401 -0.00123 0.00000 0.02685 0.02720 -1.54681 D19 2.62307 -0.00054 0.00000 0.01052 0.01059 2.63366 D20 -1.61126 -0.00041 0.00000 0.01169 0.01172 -1.59953 D21 0.51839 -0.00112 0.00000 0.01590 0.01615 0.53454 D22 -1.60414 -0.00017 0.00000 0.01407 0.01414 -1.59000 D23 0.44472 -0.00004 0.00000 0.01523 0.01527 0.45999 D24 2.57436 -0.00075 0.00000 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-0.00669 -0.00665 -0.56547 D61 -1.16156 -0.00003 0.00000 0.00413 0.00413 -1.15742 D62 0.87793 -0.00017 0.00000 0.00347 0.00350 0.88143 D63 2.99400 -0.00039 0.00000 0.00206 0.00208 2.99608 D64 2.99089 0.00016 0.00000 0.00218 0.00218 2.99307 D65 -1.25281 0.00002 0.00000 0.00153 0.00155 -1.25126 D66 0.86325 -0.00020 0.00000 0.00012 0.00013 0.86338 D67 0.96168 -0.00004 0.00000 0.00268 0.00272 0.96440 D68 3.00117 -0.00018 0.00000 0.00203 0.00209 3.00326 D69 -1.16595 -0.00040 0.00000 0.00062 0.00067 -1.16528 D70 0.47355 -0.00005 0.00000 0.01304 0.01313 0.48668 D71 2.52846 0.00034 0.00000 0.01494 0.01501 2.54347 D72 -1.64112 0.00061 0.00000 0.01973 0.01982 -1.62130 D73 -1.65153 -0.00040 0.00000 0.01046 0.01051 -1.64102 D74 0.40338 0.00000 0.00000 0.01237 0.01239 0.41577 D75 2.51699 0.00026 0.00000 0.01716 0.01720 2.53419 D76 2.58929 -0.00026 0.00000 0.01105 0.01107 2.60036 D77 -1.63899 0.00013 0.00000 0.01295 0.01296 -1.62603 D78 0.47462 0.00040 0.00000 0.01774 0.01777 0.49239 D79 3.00522 -0.00115 0.00000 -0.02726 -0.02716 2.97806 D80 -1.22986 -0.00013 0.00000 -0.02138 -0.02132 -1.25118 D81 0.86994 -0.00100 0.00000 -0.02804 -0.02788 0.84206 D82 0.88500 -0.00034 0.00000 -0.02052 -0.02049 0.86451 D83 2.93311 0.00068 0.00000 -0.01463 -0.01465 2.91846 D84 -1.25027 -0.00019 0.00000 -0.02129 -0.02121 -1.27148 D85 -1.15048 -0.00070 0.00000 -0.02245 -0.02240 -1.17288 D86 0.89763 0.00032 0.00000 -0.01657 -0.01656 0.88107 D87 2.99743 -0.00055 0.00000 -0.02322 -0.02312 2.97431 D88 1.13521 -0.00466 0.00000 -0.01230 -0.01232 1.12290 D89 -1.74696 0.00392 0.00000 0.02216 0.02230 -1.72466 D90 -0.98872 -0.00394 0.00000 -0.01237 -0.01242 -1.00114 D91 2.41229 0.00465 0.00000 0.02209 0.02220 2.43449 D92 -3.06381 -0.00524 0.00000 -0.01868 -0.01867 -3.08248 D93 0.33719 0.00334 0.00000 0.01578 0.01595 0.35314 D94 -2.96378 -0.00399 0.00000 -0.00226 -0.00262 -2.96641 D95 0.08452 -0.00731 0.00000 -0.00569 -0.00598 0.07854 D96 -0.06029 -0.00855 0.00000 -0.03248 -0.03278 -0.09306 D97 2.98801 -0.01186 0.00000 -0.03591 -0.03613 2.95189 D98 3.01671 0.00253 0.00000 0.00341 0.00334 3.02005 D99 -0.12207 0.00560 0.00000 0.01572 0.01581 -0.10626 D100 0.11382 0.00687 0.00000 0.03393 0.03378 0.14760 D101 -3.02496 0.00994 0.00000 0.04625 0.04626 -2.97871 D102 -0.66830 -0.02236 0.00000 -0.01787 -0.01810 -0.68640 D103 2.54184 -0.01493 0.00000 -0.01612 -0.01621 2.52563 D104 2.56726 -0.01920 0.00000 -0.01469 -0.01501 2.55225 D105 -0.50578 -0.01178 0.00000 -0.01294 -0.01312 -0.51891 D106 0.56956 0.02192 0.00000 -0.00656 -0.00635 0.56321 D107 -2.50602 0.01235 0.00000 -0.04159 -0.04147 -2.54749 D108 -2.57485 0.01885 0.00000 -0.01889 -0.01880 -2.59365 D109 0.63275 0.00928 0.00000 -0.05392 -0.05391 0.57884 D110 3.06089 0.01068 0.00000 0.06718 0.06695 3.12784 D111 1.10948 0.01757 0.00000 0.03831 0.03852 1.14800 D112 -0.14557 0.00322 0.00000 0.06528 0.06492 -0.08065 D113 -2.09698 0.01011 0.00000 0.03641 0.03648 -2.06049 D114 -2.84848 -0.02212 0.00000 -0.07596 -0.07599 -2.92446 D115 -1.06578 -0.01412 0.00000 -0.02452 -0.02459 -1.09037 D116 0.22623 -0.01232 0.00000 -0.04051 -0.04043 0.18581 D117 2.00892 -0.00432 0.00000 0.01093 0.01097 2.01990 Item Value Threshold Converged? Maximum Force 0.049106 0.000450 NO RMS Force 0.009053 0.000300 NO Maximum Displacement 0.184250 0.001800 NO RMS Displacement 0.039328 0.001200 NO Predicted change in Energy=-1.252391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:15:21 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 -0.472256 1.524594 1.774238 2 1 0 -0.651333 0.439817 1.540415 3 1 0 -1.326215 1.887220 2.410041 4 6 0 -0.395106 2.306549 0.473413 5 1 0 -0.528896 3.394611 0.713228 6 1 0 -1.242209 2.002171 -0.197245 7 6 0 0.944389 2.124143 -0.221789 8 1 0 1.337551 1.096741 0.000875 9 1 0 0.812693 2.197095 -1.333235 10 6 0 1.960027 3.152177 0.250039 11 1 0 1.951644 3.175444 1.374482 12 1 0 1.642354 4.170567 -0.097075 13 6 0 3.372281 2.874442 -0.235724 14 1 0 3.498158 3.339782 -1.248340 15 1 0 3.533333 1.771841 -0.365016 16 6 0 4.440609 3.437571 0.695822 17 1 0 5.362606 3.646174 0.092489 18 1 0 4.097708 4.422360 1.109910 19 6 0 4.806882 2.483805 1.822406 20 1 0 3.897139 1.897942 2.128959 21 1 0 5.559051 1.742438 1.444342 22 6 0 5.377835 3.185950 3.044485 23 1 0 6.367792 3.643704 2.782741 24 1 0 4.693208 4.025809 3.337375 25 6 0 5.547521 2.244079 4.229083 26 1 0 5.710454 1.199662 3.852292 27 1 0 6.453881 2.532132 4.825375 28 6 0 4.335069 2.248807 5.148463 29 1 0 4.421814 1.424776 5.909045 30 1 0 4.310068 3.224792 5.705273 31 6 0 3.114833 2.099583 4.333451 32 6 0 2.847838 0.947695 3.590290 33 6 0 2.293736 3.217253 3.952935 34 6 0 1.709455 0.977360 2.623094 35 1 0 3.501630 0.095509 3.649143 36 6 0 1.190935 3.006267 3.020338 37 1 0 2.497788 4.200447 4.339478 38 6 0 0.448470 1.688661 3.014865 39 1 0 1.726158 0.459685 1.682870 40 1 0 0.934938 3.782826 2.324099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124048 0.000000 3 H 1.124717 1.818431 0.000000 4 C 1.519721 2.165372 2.189367 0.000000 5 H 2.150794 3.070837 2.405643 1.122180 0.000000 6 H 2.169712 2.410301 2.611170 1.122501 1.810155 7 C 2.520013 2.913528 3.484006 1.520140 2.158451 8 H 2.569684 2.599498 3.677579 2.165416 3.044877 9 H 3.429248 3.672774 4.322391 2.175945 2.724319 10 C 3.299729 3.980097 4.130994 2.512297 2.543237 11 H 2.959797 3.779772 3.671002 2.659726 2.576503 12 H 3.869698 4.675561 4.506851 2.819799 2.443977 13 C 4.543402 5.027081 5.481837 3.875382 4.048489 14 H 5.309903 5.779726 6.226416 4.380583 4.479722 15 H 4.547777 4.787106 5.597272 4.052346 4.505296 16 C 5.381329 5.968898 6.212760 4.971199 4.969721 17 H 6.432340 6.967401 7.294195 5.923762 5.929451 18 H 5.451876 6.212840 6.126681 5.006713 4.755953 19 C 5.365790 5.835196 6.190000 5.376977 5.525429 20 H 4.399640 4.812599 5.230922 4.618568 4.882018 21 H 6.044249 6.346252 6.954166 6.059118 6.350378 22 C 6.212664 6.793699 6.858098 6.380487 6.353564 23 H 7.231456 7.815138 7.900752 7.270335 7.204806 24 H 5.948234 6.682254 6.454995 6.086795 5.878344 25 C 6.540767 6.993574 7.119305 7.030205 7.113915 26 H 6.530680 6.811348 7.215783 7.065401 7.321271 27 H 7.635179 8.102643 8.171882 8.117826 8.149405 28 C 5.917791 6.415190 6.299193 6.650864 6.681491 29 H 6.407692 6.766971 6.745126 7.316170 7.442197 30 H 6.419838 7.051072 6.664483 7.096069 6.954489 31 C 4.443804 4.973920 4.844328 5.221341 5.297157 32 C 3.828039 4.087068 4.438290 4.698733 5.066282 33 C 3.906728 4.712519 4.153740 4.490694 4.300513 34 C 2.404139 2.652257 3.176244 3.288929 3.808005 35 H 4.620532 4.670372 5.296573 5.491677 5.979030 36 C 2.552317 3.488666 2.821484 3.080903 2.903685 37 H 4.749927 5.647482 4.867930 5.186728 4.791646 38 C 1.553644 2.223326 1.885403 2.748160 3.027051 39 H 2.444463 2.381837 3.447261 3.061610 3.826128 40 H 2.717012 3.782344 2.951867 2.715410 2.210979 6 7 8 9 10 6 H 0.000000 7 C 2.190134 0.000000 8 H 2.741207 1.122368 0.000000 9 H 2.356075 1.121597 1.807237 0.000000 10 C 3.431747 1.520196 2.162031 2.176078 0.000000 11 H 3.748011 2.160527 2.566109 3.096144 1.124715 12 H 3.610080 2.165770 3.090454 2.472048 1.121839 13 C 4.696366 2.541221 2.712255 2.866151 1.519067 14 H 5.036375 3.008874 3.355591 2.919702 2.155500 15 H 4.784035 2.616727 2.326176 2.918933 2.181493 16 C 5.928942 3.845862 3.948596 4.337929 2.536427 17 H 6.812508 4.683588 4.765404 4.983396 3.441860 18 H 6.006720 4.122941 4.461857 4.659623 2.631050 19 C 6.395503 4.384854 4.156703 5.098413 3.320187 20 H 5.642250 3.780994 3.423764 4.646514 2.975879 21 H 7.001385 4.921056 4.507947 5.518112 4.045577 22 C 7.465596 5.608157 5.472866 6.401780 4.414916 23 H 8.335890 6.383539 6.287220 7.063502 5.107306 24 H 7.198459 5.507960 5.565259 6.341703 4.214873 25 C 8.108719 6.404176 6.076016 7.304805 5.433925 26 H 8.085931 6.337837 5.828061 7.202266 5.554660 27 H 9.205291 7.482969 7.177256 8.358454 6.443050 28 C 7.729388 6.352311 6.067128 7.377142 5.518284 29 H 8.348731 7.082989 6.672838 8.128521 6.408484 30 H 8.195260 6.904295 6.775295 7.926436 5.940332 31 C 6.286534 5.045953 4.789117 6.117245 4.372161 32 C 5.673255 4.420305 3.897061 5.472103 4.099418 33 C 5.585993 4.521498 4.585809 5.583709 3.718473 34 C 4.209141 3.161297 2.651151 4.236092 3.228623 35 H 6.397973 5.063492 4.358390 6.039134 4.824279 36 C 4.157071 3.369023 3.575604 4.444258 2.878776 37 H 6.277089 5.246831 5.459177 6.247610 4.255769 38 C 3.643396 3.303257 3.197651 4.392851 3.474327 39 H 3.837355 2.647509 1.840098 3.598597 3.058956 40 H 3.777284 3.038563 3.574146 3.988180 2.397968 11 12 13 14 15 11 H 0.000000 12 H 1.803166 0.000000 13 C 2.168312 2.166059 0.000000 14 H 3.049247 2.336583 1.121507 0.000000 15 H 2.738192 3.066183 1.121777 1.799983 0.000000 16 C 2.593113 2.999367 1.525194 2.162764 2.173289 17 H 3.674201 3.761808 2.159789 2.316866 2.658698 18 H 2.496075 2.747540 2.175551 2.663227 3.085317 19 C 2.971765 4.067408 2.539010 3.446003 2.629380 20 H 2.446672 3.899245 2.611658 3.693812 2.523524 21 H 3.882238 4.859248 2.980942 3.748243 2.716280 22 C 3.811536 4.979226 3.857337 4.688838 4.126329 23 H 4.658844 5.558839 4.321572 4.957498 4.631027 24 H 3.477391 4.596097 3.979639 4.788274 4.487024 25 C 4.684711 6.138186 5.006348 5.950010 5.038423 26 H 4.916494 6.401032 4.998381 5.957417 4.780475 27 H 5.708999 7.075718 5.935332 6.802840 6.003983 28 C 4.558762 6.201576 5.505256 6.542915 5.591845 29 H 5.452417 7.165071 6.400097 7.466496 6.346157 30 H 4.931567 6.455883 6.024752 7.001797 6.289896 31 C 3.356484 5.107517 4.641556 5.730744 4.728441 32 C 3.267390 5.043486 4.315759 5.436666 4.097995 33 C 2.601384 4.211376 4.338853 5.340310 4.719166 34 C 2.539540 4.195283 3.812710 4.875295 3.589782 35 H 4.130683 5.839277 4.778220 5.874578 4.350238 36 C 1.821028 3.358220 3.921427 4.863757 4.297821 37 H 3.184353 4.518369 4.843088 5.741533 5.394696 38 C 2.675988 4.155645 4.530020 5.495609 4.576778 39 H 2.742498 4.116536 3.495966 4.475146 3.030094 40 H 1.518017 2.552032 3.649452 4.419130 4.245828 16 17 18 19 20 16 C 0.000000 17 H 1.121430 0.000000 18 H 1.121989 1.799326 0.000000 19 C 1.520860 2.156975 2.183706 0.000000 20 H 2.172487 3.057960 2.729721 1.124653 0.000000 21 H 2.164410 2.343140 3.070725 1.121747 1.804116 22 C 2.541244 2.987694 2.628691 1.520682 2.165552 23 H 2.848114 2.871909 2.925397 2.168882 3.095035 24 H 2.718020 3.334891 2.339546 2.164678 2.573288 25 C 3.890193 4.371666 4.071376 2.529448 2.693341 26 H 4.072351 4.499170 4.528509 2.566302 2.597225 27 H 4.682552 4.983190 4.788444 3.425313 3.769587 28 C 4.609805 5.345216 4.592449 3.367564 3.071204 29 H 5.588326 6.296985 5.667650 4.239156 3.845545 30 H 5.015666 5.726145 4.753591 3.984036 3.836803 31 C 4.096368 5.042835 4.092989 3.052213 2.347859 32 C 4.136948 5.083350 4.448343 3.053342 2.034573 33 C 3.907223 4.950251 3.576226 3.375353 2.763761 34 C 4.150448 5.183825 4.456625 3.536175 2.424377 35 H 4.557758 5.359126 5.052193 3.277897 2.390847 36 C 4.018679 5.136596 3.755581 3.844878 3.057202 37 H 4.199138 5.152796 3.610970 3.822882 3.485126 38 C 4.936985 6.043250 4.941549 4.588025 3.566784 39 H 4.148531 5.089870 4.653529 3.688820 2.642109 40 H 3.880749 4.960141 3.447663 4.114742 3.516462 21 22 23 24 25 21 H 0.000000 22 C 2.162643 0.000000 23 H 2.461745 1.121634 0.000000 24 H 3.089829 1.122436 1.804953 0.000000 25 C 2.829587 1.522888 2.173407 2.167845 0.000000 26 H 2.473005 2.169914 2.747612 3.047463 1.122196 27 H 3.585489 2.181038 2.327092 2.746850 1.122510 28 C 3.933835 2.528304 3.416773 2.562428 1.521618 29 H 4.618203 3.495915 4.299331 3.667767 2.181914 30 H 4.681118 2.867304 3.598737 2.528906 2.161533 31 C 3.801145 2.821845 3.920555 2.682123 2.439209 32 C 3.547870 3.421779 4.506736 3.597796 3.062181 33 C 4.373832 3.215266 4.260182 2.605791 3.407410 34 C 4.098072 4.302610 5.369821 4.325046 4.349083 35 H 3.436059 3.665595 4.642761 4.118776 3.022971 36 C 4.812636 4.190824 5.221363 3.661406 4.584957 37 H 4.878007 3.316758 4.208363 2.419624 3.624973 38 C 5.346725 5.151834 6.238145 4.856344 5.270971 39 H 4.048879 4.756182 5.735195 4.925243 4.926467 40 H 5.130261 4.540325 5.453954 3.900047 5.222320 26 27 28 29 30 26 H 0.000000 27 H 1.809710 0.000000 28 C 2.161584 2.161949 0.000000 29 H 2.437519 2.555362 1.124739 0.000000 30 H 3.081520 2.418664 1.123925 1.814957 0.000000 31 C 2.789017 3.402695 1.474954 2.155472 2.139294 32 C 2.885602 4.127884 2.516476 2.842821 3.434594 33 C 3.969227 4.305503 2.556211 3.401185 2.671393 34 C 4.191460 5.456825 3.858486 4.284221 4.616705 35 H 2.477767 4.004553 2.753049 2.778641 3.830621 36 C 4.937815 5.584046 3.871464 4.613493 4.121361 37 H 4.423039 4.320885 2.799813 3.724214 2.470153 38 C 5.350596 6.328851 4.468966 4.922741 4.950750 39 H 4.596583 6.043323 4.692304 5.104755 5.522874 40 H 5.640360 6.187031 4.678796 5.529064 4.809910 31 32 33 34 35 31 C 0.000000 32 C 1.396574 0.000000 33 C 1.438117 2.364199 0.000000 34 C 2.481893 1.494076 2.669641 0.000000 35 H 2.152719 1.075699 3.361039 2.245512 0.000000 36 C 2.499545 2.703311 1.459596 2.131462 3.769246 37 H 2.189614 3.356220 1.075975 3.735737 4.281912 38 C 3.002835 2.576260 2.573242 1.499839 3.501746 39 H 3.412223 2.265960 3.616563 1.073447 2.674165 40 H 3.409215 3.646970 2.195293 2.925733 4.684010 36 37 38 39 40 36 C 0.000000 37 H 2.207727 0.000000 38 C 1.512405 3.501909 0.000000 39 H 2.925810 4.652556 2.217449 0.000000 40 H 1.073931 2.584310 2.258170 3.475697 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): 0.8216370 0.4520676 0.3338328 Leave Link 202 at Tue Nov 17 19:15:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 19:15:24 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= 563.083583468 ECS= 6.339914599 EG= 0.733975122 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.157473189 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 657.5973246977 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:15:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:15:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:15:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:15:25 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= 0.175743473400985 DIIS: error= 4.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.175743473400985 IErMin= 1 ErrMin= 4.78D-03 ErrMax= 4.78D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.78D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.13D-04 MaxDP=1.31D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.170913282512515 Delta-E= -0.004830190888 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.170913282512515 IErMin= 2 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: -0.504D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.494D+00 0.149D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.48D-04 MaxDP=7.68D-03 DE=-4.83D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.169797577281429 Delta-E= -0.001115705231 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.169797577281429 IErMin= 3 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.162D+00-0.628D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.162D+00-0.626D+00 0.146D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.83D-04 MaxDP=2.94D-03 DE=-1.12D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.169707093659326 Delta-E= -0.000090483622 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.169707093659326 IErMin= 4 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Coeff-Com: -0.262D-02 0.392D-01-0.324D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.262D-02 0.392D-01-0.324D+00 0.129D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=1.14D-03 DE=-9.05D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.169691251863583 Delta-E= -0.000015841796 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.169691251863583 IErMin= 5 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.817D-01-0.806D-01-0.726D+00 0.175D+01 Coeff: -0.238D-01 0.817D-01-0.806D-01-0.726D+00 0.175D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.67D-05 MaxDP=1.01D-03 DE=-1.58D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.169681245035804 Delta-E= -0.000010006828 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.169681245035804 IErMin= 6 ErrMin= 5.01D-05 ErrMax= 5.01D-05 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-02-0.234D-01 0.569D-01 0.360D-01-0.748D+00 0.167D+01 Coeff: 0.607D-02-0.234D-01 0.569D-01 0.360D-01-0.748D+00 0.167D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=7.68D-04 DE=-1.00D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.169676542943421 Delta-E= -0.000004702092 Rises=F Damp=F DIIS: error= 3.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.169676542943421 IErMin= 7 ErrMin= 3.20D-05 ErrMax= 3.20D-05 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 2.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.296D-02 0.196D-02 0.672D-01-0.187D+00-0.479D+00 Coeff-Com: 0.160D+01 Coeff: 0.113D-02-0.296D-02 0.196D-02 0.672D-01-0.187D+00-0.479D+00 Coeff: 0.160D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.60D-05 MaxDP=6.05D-04 DE=-4.70D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.169674534795490 Delta-E= -0.000002008148 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.169674534795490 IErMin= 8 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 9.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-03 0.245D-02-0.686D-02 0.216D-01 0.207D-01-0.213D+00 Coeff-Com: -0.124D+00 0.130D+01 Coeff: -0.531D-03 0.245D-02-0.686D-02 0.216D-01 0.207D-01-0.213D+00 Coeff: -0.124D+00 0.130D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=3.00D-04 DE=-2.01D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.169674056851477 Delta-E= -0.000000477944 Rises=F Damp=F DIIS: error= 6.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.169674056851477 IErMin= 9 ErrMin= 6.57D-06 ErrMax= 6.57D-06 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.699D-03 0.263D-02-0.670D-02 0.120D-01 0.890D-02 0.527D-02 Coeff-Com: -0.162D+00-0.135D+00 0.128D+01 Coeff: -0.699D-03 0.263D-02-0.670D-02 0.120D-01 0.890D-02 0.527D-02 Coeff: -0.162D+00-0.135D+00 0.128D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.48D-04 DE=-4.78D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.169673971703560 Delta-E= -0.000000085148 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.169673971703560 IErMin=10 ErrMin= 2.91D-06 ErrMax= 2.91D-06 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 7.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-03 0.107D-02-0.158D-02-0.713D-02 0.228D-01-0.149D-01 Coeff-Com: 0.218D-01-0.876D-01-0.154D+00 0.122D+01 Coeff: -0.269D-03 0.107D-02-0.158D-02-0.713D-02 0.228D-01-0.149D-01 Coeff: 0.218D-01-0.876D-01-0.154D+00 0.122D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=3.60D-05 DE=-8.51D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.169673963593027 Delta-E= -0.000000008111 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.169673963593027 IErMin=11 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-04-0.120D-03 0.287D-03-0.153D-03-0.145D-02 0.531D-02 Coeff-Com: -0.281D-02 0.195D-01-0.187D-01-0.315D+00 0.131D+01 Coeff: 0.253D-04-0.120D-03 0.287D-03-0.153D-03-0.145D-02 0.531D-02 Coeff: -0.281D-02 0.195D-01-0.187D-01-0.315D+00 0.131D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.14D-05 DE=-8.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.169673962750039 Delta-E= -0.000000000843 Rises=F Damp=F DIIS: error= 3.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.169673962750039 IErMin=12 ErrMin= 3.79D-07 ErrMax= 3.79D-07 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-04 0.558D-04-0.937D-04-0.297D-03 0.120D-02-0.203D-02 Coeff-Com: 0.972D-03-0.810D-02 0.403D-02 0.112D+00-0.650D+00 0.154D+01 Coeff: -0.134D-04 0.558D-04-0.937D-04-0.297D-03 0.120D-02-0.203D-02 Coeff: 0.972D-03-0.810D-02 0.403D-02 0.112D+00-0.650D+00 0.154D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=5.31D-06 DE=-8.43D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.169673962626575 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.169673962626575 IErMin=13 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.636D-04 0.106D-03 0.167D-03-0.598D-03 0.743D-03 Coeff-Com: -0.394D-03 0.290D-02-0.248D-02-0.400D-01 0.255D+00-0.832D+00 Coeff-Com: 0.162D+01 Coeff: 0.171D-04-0.636D-04 0.106D-03 0.167D-03-0.598D-03 0.743D-03 Coeff: -0.394D-03 0.290D-02-0.248D-02-0.400D-01 0.255D+00-0.832D+00 Coeff: 0.162D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.46D-08 MaxDP=2.11D-06 DE=-1.23D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.169673962611341 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.169673962611341 IErMin=14 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 9.79D-14 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-05 0.451D-05 0.215D-05-0.886D-04 0.158D-03-0.208D-03 Coeff-Com: 0.103D-03-0.874D-03 0.938D-03 0.124D-01-0.780D-01 0.277D+00 Coeff-Com: -0.724D+00 0.151D+01 Coeff: -0.130D-05 0.451D-05 0.215D-05-0.886D-04 0.158D-03-0.208D-03 Coeff: 0.103D-03-0.874D-03 0.938D-03 0.124D-01-0.780D-01 0.277D+00 Coeff: -0.724D+00 0.151D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=5.43D-07 DE=-1.52D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.169673962611682 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.36D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.169673962611341 IErMin=15 ErrMin= 1.36D-08 ErrMax= 1.36D-08 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 9.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-06-0.219D-05 0.230D-05 0.635D-05-0.546D-05 0.151D-04 Coeff-Com: 0.952D-05 0.120D-03-0.133D-03-0.143D-02 0.916D-02-0.366D-01 Coeff-Com: 0.127D+00-0.570D+00 0.147D+01 Coeff: 0.728D-06-0.219D-05 0.230D-05 0.635D-05-0.546D-05 0.151D-04 Coeff: 0.952D-05 0.120D-03-0.133D-03-0.143D-02 0.916D-02-0.366D-01 Coeff: 0.127D+00-0.570D+00 0.147D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=7.68D-09 MaxDP=2.10D-07 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.68D-09 MaxDP=2.10D-07 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.169673962612 A.U. after 16 cycles Convg = 0.7682D-08 -V/T = 1.0012 KE=-1.436387697319D+02 PE=-1.112126202488D+03 EE= 5.983373214848D+02 Leave Link 502 at Tue Nov 17 19:15:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:15:25 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:15:26 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 199.3033410766 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:15:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.099D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:15:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:15:27 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= -230.898892616703 Leave Link 401 at Tue Nov 17 19:15:28 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:15:30 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 -0.000482 CU -0.000667 UV -0.000578 TOTAL -230.551148 ITN= 1 MaxIt= 64 E= -230.5494194331 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5513884869 DE=-1.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5518873618 DE=-4.99D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5519889355 DE=-1.02D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5520458718 DE=-5.69D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5520666829 DE=-2.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5520765682 DE=-9.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5520811821 DE=-4.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5520833268 DE=-2.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5520843030 DE=-9.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5520846952 DE=-3.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5520848263 DE=-1.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5520848373 DE=-1.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5520848039 DE= 3.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5520847576 DE= 4.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5520847133 DE= 4.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5520846757 DE= 3.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5520846460 DE= 2.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5520846232 DE= 2.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5520846063 DE= 1.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5520845939 DE= 1.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5520845849 DE= 9.02D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5991683503 ( 1) 0.8481605 ( 3)-0.2455722 ( 13)-0.1857003 ( 2) 0.1797658 ( 31)-0.1781599 ( 9)-0.1438588 ( 64) 0.1247289 ( 17) 0.0980466 ( 36) 0.0921867 ( 4) 0.0906264 ( 101)-0.0751500 ( 6)-0.0585897 ( 67) 0.0568559 ( 5)-0.0531718 ( 41) 0.0528481 ( 69)-0.0513619 ( 43)-0.0509980 ( 23) 0.0503454 ( 78)-0.0501810 ( 73) 0.0453161 ( 30)-0.0447380 ( 62)-0.0444023 ( 105)-0.0433323 ( 42)-0.0378094 ( 48)-0.0353947 ( 57)-0.0305238 ( 60)-0.0302804 ( 88) 0.0291771 ( 142)-0.0285571 ( 84) 0.0276884 ( 171) 0.0270153 ( 22) 0.0268891 ( 135) 0.0264025 ( 160) 0.0259951 ( 10)-0.0247561 ( 29)-0.0239025 ( 50)-0.0219457 ( 93) 0.0210082 ( 14)-0.0209839 ( 85) 0.0208724 ( 24) 0.0199218 ( 152) 0.0198398 ( 34)-0.0188191 ( 21)-0.0179006 ( 8) 0.0176300 ( 55)-0.0174479 ( 120)-0.0171334 ( 116) 0.0170811 ( 51)-0.0169665 ( 38)-0.0168932 ( ( 2) EIGENVALUE -230.5520845784 ( 4) 0.8369209 ( 6)-0.2301924 ( 20) 0.2067492 ( 5)-0.1761089 ( 47)-0.1496002 ( 7)-0.1252719 ( 22) 0.1193519 ( 24) 0.1152523 ( 37) 0.1078582 ( 21)-0.0896406 ( 1)-0.0844160 ( 137)-0.0780580 ( 58) 0.0758360 ( 13) 0.0720664 ( 70)-0.0707938 ( 71)-0.0694192 ( 113) 0.0683176 ( 106) 0.0670239 ( 19)-0.0645335 ( 45) 0.0526865 ( 2)-0.0510667 ( 76) 0.0491280 ( 49)-0.0457551 ( 26) 0.0443967 ( 99)-0.0386439 ( 52)-0.0354445 ( 3) 0.0332259 ( 72)-0.0329536 ( 39)-0.0328211 ( 166)-0.0321819 ( 107)-0.0291987 ( 125)-0.0283345 ( 31) 0.0280878 ( 16) 0.0278619 ( 103) 0.0278562 ( 17)-0.0276933 ( 154)-0.0272879 ( 28) 0.0271719 ( 108)-0.0270916 ( 56) 0.0267642 ( 25) 0.0262895 ( 66) 0.0244143 ( 63) 0.0242538 ( 149) 0.0228096 ( 44) 0.0227626 ( 32)-0.0225781 ( 102)-0.0222693 ( 150) 0.0208398 ( 61)-0.0207412 ( 173)-0.0206074 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190120D+01 2 -0.634867D-02 0.101537D+01 3 -0.129814D-01 -0.706927D-01 0.176902D+01 4 -0.734906D-01 0.218606D+00 -0.324431D+00 0.997958D+00 5 -0.253011D-01 -0.311954D+00 0.180150D+00 0.311084D-01 0.210439D+00 6 -0.545006D-02 0.278179D-01 0.768382D-01 -0.234496D-01 0.421564D-02 6 6 0.106005D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192871D+01 2 0.634859D-02 0.179669D+01 3 0.129813D-01 0.706924D-01 0.174644D+01 4 0.734907D-01 -0.218607D+00 0.324430D+00 0.263498D+00 5 0.253014D-01 0.311954D+00 -0.180149D+00 -0.311085D-01 0.190459D+00 6 0.544993D-02 -0.278179D-01 -0.768382D-01 0.234496D-01 -0.421555D-02 6 6 0.742123D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191495D+01 2 -0.404470D-07 0.140603D+01 3 -0.696488D-08 -0.166706D-06 0.175773D+01 4 0.247138D-07 -0.472160D-06 -0.147282D-06 0.630728D+00 5 0.117442D-06 0.309726D-07 0.312330D-06 -0.409369D-07 0.200449D+00 6 -0.683694D-07 0.318336D-07 -0.178103D-07 -0.883596D-08 0.461764D-07 6 6 0.901085D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:20:52 2009, MaxMem= 104857600 cpu: 321.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:20:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:20:53 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= -0.0470838 Derivative Coupling -0.0023282643 0.0035782661 0.0011262644 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000062350 0.0012012446 -0.0001307025 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0141718066 0.0490848741 0.0083124575 -0.0328074134 -0.0289724576 -0.0408120992 0.0405714619 -0.0204252796 0.0282389446 0.0580743762 -0.0349238602 0.0265673805 0.0051403672 0.0031917035 -0.0051539774 -0.0460778251 -0.0326390546 -0.0271792311 -0.0036656222 -0.0009497031 0.0037607239 0.0004321009 0.0589003666 0.0005110693 -0.0048563228 -0.0026599221 0.0027317090 -0.0003172868 0.0046138222 0.0020274609 Unscaled Gradient Difference -0.0013875944 -0.0031982245 0.0013037394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006051771 -0.0008534618 0.0000783001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0071525965 -0.0340079682 -0.0057647757 0.0021981729 0.0154736524 0.0038659134 -0.0534973860 0.0119158494 -0.0424694111 -0.0314002585 -0.0411733119 0.0244935531 0.0015867381 0.0014313387 -0.0040990939 0.0201538189 0.0645977004 0.0775711685 0.0079608371 0.0022955929 -0.0103397269 0.0827336507 -0.0049740003 -0.0668695176 -0.0049820715 -0.0197965111 0.0072443127 -0.0168184879 0.0082893440 0.0149855380 Gradient of iOther State 0.0027402490 -0.0076199613 -0.0341085860 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0006979813 0.0009161124 -0.0089633679 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0360608077 0.0000086884 0.0290146738 0.0140280293 -0.0058997958 0.0239111355 0.0227886352 0.0085166575 0.0201492057 0.0174007547 0.0352756162 -0.0727087553 -0.0015544101 -0.0013033914 0.0086938580 0.0037226051 -0.0169694727 -0.0764778040 -0.0058629284 -0.0024841452 0.0121635490 -0.1084509925 -0.0230211163 0.1219811235 0.0005466137 0.0221230133 -0.0089589985 0.0178826550 -0.0095422050 -0.0146960338 Gradient of iVec State. 0.0013526546 -0.0108181857 -0.0328048466 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013031584 0.0000626506 -0.0088850679 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0289082112 -0.0339992798 0.0232498980 0.0162262022 0.0095738565 0.0277770490 -0.0307087509 0.0204325068 -0.0223202053 -0.0139995038 -0.0058976957 -0.0482152022 0.0000323280 0.0001279473 0.0045947642 0.0238764240 0.0476282277 0.0010933645 0.0020979087 -0.0001885523 0.0018238221 -0.0257173418 -0.0279951166 0.0551116059 -0.0044354578 0.0023265022 -0.0017146858 0.0010641671 -0.0012528610 0.0002895042 The angle between DerCp and UGrDif has cos=-0.408 and it is: 1.991 rad or :114.07 degrees. The length**2 of DerCp is:0.0220 and GrDif is:0.0328 But the length of DerCp is:0.1483 and GrDif is:0.1811 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1483) and UGrDif(L=0.1811) is 114.07 degs Angle of Force (L=0.1293) and UGrDif(L=0.1811) is 86.77 degs Angle of Force (L=0.1293) and DerCp (L=0.1483) is 130.36 degs Projected Gradient of iVec State. -0.0004160649 -0.0090491783 -0.0318366168 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014150028 0.0006957298 -0.0089565437 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0183726158 -0.0079763959 0.0276558462 -0.0048233567 -0.0066053086 0.0017930856 -0.0137204014 0.0092057060 -0.0114278124 0.0183627730 -0.0360540124 -0.0264905153 0.0036743372 0.0024687503 0.0004964612 -0.0026483681 0.0378007744 -0.0028555585 0.0011199340 -0.0004004248 0.0024403181 -0.0107017795 0.0096129538 0.0435375213 -0.0084964714 -0.0029372201 0.0013606631 -0.0021382207 0.0032386257 0.0042831512 Projected Ivec Gradient: RMS= 0.00859 MAX= 0.04354 Leave Link 1003 at Tue Nov 17 19:22:13 2009, MaxMem= 104857600 cpu: 80.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.055111606 RMS 0.011807619 Leave Link 716 at Tue Nov 17 19:22:13 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:22:14 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= 85.092592794 ECS= 2.065925758 EG= 0.226043148 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.384561700 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 118.6689835351 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:22:16 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:22:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:22:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:22:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.210548887690379 DIIS: error= 4.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.210548887690379 IErMin= 1 ErrMin= 4.06D-03 ErrMax= 4.06D-03 EMaxC= 1.00D-01 BMatC= 6.06D-04 BMatP= 6.06D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.75D-03 MaxDP=9.97D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208059065648413 Delta-E= -0.002489822042 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208059065648413 IErMin= 2 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 6.06D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: -0.590D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.579D+00 0.158D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=7.93D-03 DE=-2.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207331907504752 Delta-E= -0.000727158144 Rises=F Damp=F DIIS: error= 3.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207331907504752 IErMin= 3 ErrMin= 3.87D-04 ErrMax= 3.87D-04 EMaxC= 1.00D-01 BMatC= 7.03D-06 BMatP= 1.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03 Coeff-Com: 0.241D+00-0.807D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D+00-0.804D+00 0.156D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.13D-04 MaxDP=2.96D-03 DE=-7.27D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207260153922533 Delta-E= -0.000071753582 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207260153922533 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 7.03D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.563D-01 0.213D+00-0.620D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.562D-01 0.213D+00-0.619D+00 0.146D+01 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=1.25D-03 DE=-7.18D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207244884722343 Delta-E= -0.000015269200 Rises=F Damp=F DIIS: error= 7.82D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207244884722343 IErMin= 5 ErrMin= 7.82D-05 ErrMax= 7.82D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 9.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-01 0.328D-01 0.142D+00-0.141D+01 0.225D+01 Coeff: -0.169D-01 0.328D-01 0.142D+00-0.141D+01 0.225D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=1.43D-03 DE=-1.53D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207233662290363 Delta-E= -0.000011222432 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207233662290363 IErMin= 6 ErrMin= 4.37D-05 ErrMax= 4.37D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.404D-01-0.569D-01 0.105D+01-0.233D+01 0.236D+01 Coeff: 0.157D-01-0.404D-01-0.569D-01 0.105D+01-0.233D+01 0.236D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.21D-04 MaxDP=1.11D-03 DE=-1.12D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207229826109241 Delta-E= -0.000003836181 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207229826109241 IErMin= 7 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-02 0.222D-01-0.246D-01-0.164D+00 0.562D+00-0.998D+00 Coeff-Com: 0.161D+01 Coeff: -0.680D-02 0.222D-01-0.246D-01-0.164D+00 0.562D+00-0.998D+00 Coeff: 0.161D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=6.64D-05 MaxDP=3.55D-04 DE=-3.84D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207229454473563 Delta-E= -0.000000371636 Rises=F Damp=F DIIS: error= 5.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207229454473563 IErMin= 8 ErrMin= 5.02D-06 ErrMax= 5.02D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.836D-03-0.248D-02-0.199D-02 0.639D-01-0.173D+00 0.285D+00 Coeff-Com: -0.697D+00 0.152D+01 Coeff: 0.836D-03-0.248D-02-0.199D-02 0.639D-01-0.173D+00 0.285D+00 Coeff: -0.697D+00 0.152D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.03D-04 DE=-3.72D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207229421706899 Delta-E= -0.000000032767 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207229421706899 IErMin= 9 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-03 0.245D-02-0.793D-03-0.329D-01 0.947D-01-0.144D+00 Coeff-Com: 0.301D+00-0.829D+00 0.161D+01 Coeff: -0.802D-03 0.245D-02-0.793D-03-0.329D-01 0.947D-01-0.144D+00 Coeff: 0.301D+00-0.829D+00 0.161D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=2.18D-05 DE=-3.28D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207229419223410 Delta-E= -0.000000002483 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207229419223410 IErMin=10 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.127D-02 0.815D-03 0.128D-01-0.388D-01 0.602D-01 Coeff-Com: -0.125D+00 0.358D+00-0.884D+00 0.162D+01 Coeff: 0.413D-03-0.127D-02 0.815D-03 0.128D-01-0.388D-01 0.602D-01 Coeff: -0.125D+00 0.358D+00-0.884D+00 0.162D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=9.75D-07 MaxDP=8.55D-06 DE=-2.48D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207229419060113 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207229419060113 IErMin=11 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.438D-03-0.211D-03-0.520D-02 0.159D-01-0.255D-01 Coeff-Com: 0.565D-01-0.165D+00 0.427D+00-0.961D+00 0.166D+01 Coeff: -0.141D-03 0.438D-03-0.211D-03-0.520D-02 0.159D-01-0.255D-01 Coeff: 0.565D-01-0.165D+00 0.427D+00-0.961D+00 0.166D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=2.54D-06 DE=-1.63D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207229419048247 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207229419048247 IErMin=12 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 9.73D-14 BMatP= 1.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.811D-04-0.255D-03 0.223D-03 0.207D-02-0.697D-02 0.114D-01 Coeff-Com: -0.256D-01 0.753D-01-0.198D+00 0.467D+00-0.100D+01 0.168D+01 Coeff: 0.811D-04-0.255D-03 0.223D-03 0.207D-02-0.697D-02 0.114D-01 Coeff: -0.256D-01 0.753D-01-0.198D+00 0.467D+00-0.100D+01 0.168D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=7.49D-08 MaxDP=5.62D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207229419047266 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.68D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207229419047266 IErMin=13 ErrMin= 9.68D-09 ErrMax= 9.68D-09 EMaxC= 1.00D-01 BMatC= 7.49D-15 BMatP= 9.73D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-04 0.773D-04-0.795D-04-0.528D-03 0.195D-02-0.329D-02 Coeff-Com: 0.766D-02-0.229D-01 0.610D-01-0.149D+00 0.352D+00-0.822D+00 Coeff-Com: 0.158D+01 Coeff: -0.243D-04 0.773D-04-0.795D-04-0.528D-03 0.195D-02-0.329D-02 Coeff: 0.766D-02-0.229D-01 0.610D-01-0.149D+00 0.352D+00-0.822D+00 Coeff: 0.158D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=1.53D-07 DE=-9.81D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207229419047295 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.89D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.207229419047266 IErMin=14 ErrMin= 2.89D-09 ErrMax= 2.89D-09 EMaxC= 1.00D-01 BMatC= 5.52D-16 BMatP= 7.49D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-05-0.688D-05 0.144D-04-0.204D-04-0.314D-04 0.892D-04 Coeff-Com: -0.299D-03 0.956D-03-0.298D-02 0.946D-02-0.302D-01 0.132D+00 Coeff-Com: -0.535D+00 0.143D+01 Coeff: 0.204D-05-0.688D-05 0.144D-04-0.204D-04-0.314D-04 0.892D-04 Coeff: -0.299D-03 0.956D-03-0.298D-02 0.946D-02-0.302D-01 0.132D+00 Coeff: -0.535D+00 0.143D+01 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=5.46D-09 MaxDP=2.93D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.46D-09 MaxDP=2.93D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207229419047 A.U. after 15 cycles Convg = 0.5457D-08 -V/T = 1.0042 KE=-4.929186895378D+01 PE=-1.673884179953D+02 EE= 9.821853283296D+01 Leave Link 502 at Tue Nov 17 19:22:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:22:17 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: 0.207229419047 ONIOM: gridpoint 2 method: high system: model energy: -230.552084578352 ONIOM: gridpoint 3 method: low system: real energy: 0.169673962612 ONIOM: extrapolated energy = -230.589640034787 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=0.1488) and UGrDif(L=0.1808) is 114.39 degs Angle of Force (L=0.1236) and UGrDif(L=0.1808) is 84.73 degs Angle of Force (L=0.1236) and DerCp (L=0.1488) is 133.27 degs Conical Intersection: SCoef= 0.52084138 EDif= -0.04708377 (' Scaled Projected Gradient of iVec State. ') -0.0007950213 -0.0077218785 -0.0225781559 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012434117 0.0001901489 -0.0064546791 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0153414416 -0.0251659420 0.0222677197 -0.0035562079 0.0012828616 0.0039353550 -0.0406879128 0.0152705445 -0.0328159540 0.0023591964 -0.0564711758 -0.0143741525 0.0044417914 0.0031684254 -0.0015276448 0.0076682753 0.0702803237 0.0360856409 0.0051207991 0.0007527194 -0.0027509923 0.0303774858 0.0038786205 0.0014736260 -0.0109637776 -0.0128261701 0.0049704323 -0.0105494817 0.0073615223 0.0117688048 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:22:17 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 0.000795021 0.007721879 0.022578156 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 -0.001243412 -0.000190149 0.006454679 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.015341442 0.025165942 -0.022267720 32 6 0.003556208 -0.001282862 -0.003935355 33 6 0.040687913 -0.015270545 0.032815954 34 6 -0.002359196 0.056471176 0.014374152 35 1 -0.004441791 -0.003168425 0.001527645 36 6 -0.007668275 -0.070280324 -0.036085641 37 1 -0.005120799 -0.000752719 0.002750992 38 6 -0.030377486 -0.003878621 -0.001473626 39 1 0.010963778 0.012826170 -0.004970432 40 1 0.010549482 -0.007361522 -0.011768805 ------------------------------------------------------------------- Cartesian Forces: Max 0.070280324 RMS 0.011652799 Leave Link 716 at Tue Nov 17 19:22:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042425595 RMS 0.007574648 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 --- 0.00366 0.00520 0.00525 0.00541 0.00560 Eigenvalues --- 0.00838 0.00867 0.01078 0.01362 0.01714 Eigenvalues --- 0.01875 0.01985 0.02055 0.02134 0.02544 Eigenvalues --- 0.02628 0.02737 0.03131 0.03479 0.03639 Eigenvalues --- 0.03653 0.03713 0.03861 0.04398 0.04561 Eigenvalues --- 0.04768 0.04862 0.04928 0.04959 0.04965 Eigenvalues --- 0.04978 0.04996 0.05308 0.05677 0.06475 Eigenvalues --- 0.06826 0.07062 0.08203 0.08254 0.08308 Eigenvalues --- 0.08365 0.08442 0.08458 0.08470 0.08527 Eigenvalues --- 0.08551 0.09008 0.09306 0.10598 0.11403 Eigenvalues --- 0.12134 0.12236 0.12265 0.12299 0.12329 Eigenvalues --- 0.12341 0.13385 0.13471 0.14273 0.15544 Eigenvalues --- 0.15939 0.15995 0.16017 0.16118 0.17033 Eigenvalues --- 0.18853 0.19473 0.20198 0.21923 0.21928 Eigenvalues --- 0.21933 0.21948 0.23073 0.23226 0.29636 Eigenvalues --- 0.29897 0.29986 0.30329 0.30413 0.30575 Eigenvalues --- 0.30635 0.30672 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34700 0.35221 Eigenvalues --- 0.36482 0.36489 0.36492 0.36762 0.40527 Eigenvalues --- 0.42052 0.44977 0.75275 5.145061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 75.04 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.03999314 RMS(Int)= 0.00060427 Iteration 2 RMS(Cart)= 0.00149436 RMS(Int)= 0.00019436 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00019435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12414 -0.00003 0.00000 -0.00002 -0.00002 2.12413 R2 2.12541 0.00002 0.00000 0.00003 0.00003 2.12543 R3 2.87186 -0.00030 0.00000 -0.00136 -0.00138 2.87047 R4 2.93596 -0.02054 0.00000 -0.04681 -0.04664 2.88932 R5 2.12061 0.00001 0.00000 0.00001 0.00001 2.12063 R6 2.12122 0.00000 0.00000 -0.00001 -0.00001 2.12121 R7 2.87265 0.00054 0.00000 0.00062 0.00062 2.87326 R8 2.12097 0.00001 0.00000 0.00000 0.00000 2.12097 R9 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11950 R10 2.87275 0.00120 0.00000 0.00158 0.00133 2.87408 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12540 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87062 0.00062 0.00000 0.00103 0.00102 2.87164 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11985 0.00003 0.00000 0.00001 0.00001 2.11986 R16 2.88220 0.00135 0.00000 0.00230 0.00208 2.88428 R17 2.11920 0.00001 0.00000 0.00000 0.00000 2.11919 R18 2.12025 -0.00004 0.00000 -0.00001 -0.00001 2.12024 R19 2.87401 0.00038 0.00000 0.00168 0.00171 2.87572 R20 2.12529 0.00001 0.00000 0.00000 0.00000 2.12529 R21 2.11979 0.00002 0.00000 0.00000 0.00000 2.11980 R22 2.87367 0.00130 0.00000 0.00201 0.00178 2.87545 R23 2.11958 0.00000 0.00000 0.00001 0.00001 2.11959 R24 2.12110 -0.00002 0.00000 -0.00001 -0.00001 2.12108 R25 2.87784 0.00022 0.00000 0.00158 0.00162 2.87946 R26 2.12064 0.00000 0.00000 0.00001 0.00001 2.12065 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87544 -0.00029 0.00000 -0.00041 -0.00039 2.87505 R29 2.12545 -0.00001 0.00000 -0.00001 -0.00001 2.12544 R30 2.12391 0.00002 0.00000 0.00000 0.00000 2.12391 R31 2.78726 0.00124 0.00000 0.00159 0.00175 2.78901 R32 2.63914 -0.01214 0.00000 -0.00093 -0.00086 2.63828 R33 2.71765 -0.04243 0.00000 -0.00619 -0.00637 2.71128 R34 2.82339 -0.00346 0.00000 0.00742 0.00759 2.83098 R35 2.03278 -0.00013 0.00000 -0.00054 -0.00054 2.03223 R36 2.75824 0.03016 0.00000 0.00762 0.00762 2.76586 R37 2.03330 -0.00065 0.00000 -0.00054 -0.00054 2.03276 R38 2.83429 -0.01679 0.00000 -0.03484 -0.03463 2.79965 R39 2.02852 -0.00168 0.00000 0.00052 0.00052 2.02904 R40 2.85803 -0.04140 0.00000 0.00172 0.00178 2.85982 R41 2.02944 -0.00019 0.00000 0.00005 0.00005 2.02949 A1 1.88366 -0.00026 0.00000 0.00363 0.00359 1.88724 A2 1.90349 0.00070 0.00000 0.00019 0.00003 1.90352 A3 1.94167 0.00027 0.00000 -0.00107 -0.00088 1.94079 A4 1.93534 0.00034 0.00000 0.00998 0.01024 1.94558 A5 1.53529 0.00132 0.00000 0.01049 0.01047 1.54576 A6 2.21316 -0.00208 0.00000 -0.01679 -0.01723 2.19593 A7 1.88590 0.00136 0.00000 -0.00270 -0.00300 1.88290 A8 1.91089 0.00005 0.00000 0.00622 0.00652 1.91742 A9 1.95460 -0.00231 0.00000 -0.00849 -0.00858 1.94601 A10 1.87614 -0.00035 0.00000 0.00136 0.00136 1.87751 A11 1.89561 -0.00025 0.00000 -0.00358 -0.00333 1.89228 A12 1.93821 0.00158 0.00000 0.00720 0.00696 1.94517 A13 1.90475 -0.00012 0.00000 -0.00168 -0.00171 1.90304 A14 1.91975 0.00085 0.00000 0.00264 0.00243 1.92218 A15 1.94509 -0.00124 0.00000 -0.00269 -0.00231 1.94279 A16 1.87262 -0.00020 0.00000 0.00053 0.00060 1.87322 A17 1.90014 0.00104 0.00000 -0.00213 -0.00251 1.89763 A18 1.91987 -0.00029 0.00000 0.00336 0.00350 1.92337 A19 1.89580 0.00017 0.00000 -0.00036 -0.00047 1.89533 A20 1.90569 -0.00142 0.00000 -0.00116 -0.00081 1.90488 A21 1.98038 0.00209 0.00000 0.00339 0.00298 1.98336 A22 1.86340 0.00032 0.00000 -0.00063 -0.00069 1.86271 A23 1.90754 -0.00107 0.00000 -0.00122 -0.00102 1.90652 A24 1.90741 -0.00019 0.00000 -0.00025 -0.00021 1.90720 A25 1.89359 0.00022 0.00000 -0.00278 -0.00284 1.89075 A26 1.92841 -0.00032 0.00000 0.00154 0.00167 1.93008 A27 1.96968 0.00015 0.00000 0.00265 0.00252 1.97220 A28 1.86257 0.00002 0.00000 -0.00068 -0.00069 1.86188 A29 1.89616 -0.00083 0.00000 -0.00225 -0.00198 1.89418 A30 1.91000 0.00073 0.00000 0.00122 0.00102 1.91102 A31 1.89227 -0.00106 0.00000 -0.00250 -0.00218 1.89009 A32 1.91284 -0.00105 0.00000 0.00026 0.00042 1.91326 A33 1.97097 0.00350 0.00000 0.00500 0.00420 1.97517 A34 1.86143 0.00054 0.00000 -0.00110 -0.00122 1.86021 A35 1.89355 -0.00079 0.00000 -0.00292 -0.00278 1.89077 A36 1.92906 -0.00129 0.00000 0.00080 0.00113 1.93020 A37 1.91111 0.00024 0.00000 0.00036 0.00029 1.91141 A38 1.90318 0.00047 0.00000 -0.00121 -0.00135 1.90183 A39 1.97813 -0.00118 0.00000 0.00167 0.00201 1.98014 A40 1.86501 -0.00019 0.00000 -0.00021 -0.00015 1.86485 A41 1.90201 0.00039 0.00000 0.00045 0.00026 1.90226 A42 1.90102 0.00031 0.00000 -0.00116 -0.00118 1.89984 A43 1.90952 0.00000 0.00000 0.00150 0.00160 1.91112 A44 1.90306 -0.00036 0.00000 -0.00192 -0.00196 1.90110 A45 1.96209 0.00058 0.00000 0.00079 0.00067 1.96276 A46 1.86906 0.00010 0.00000 -0.00018 -0.00020 1.86887 A47 1.91303 -0.00008 0.00000 0.00039 0.00038 1.91341 A48 1.90473 -0.00025 0.00000 -0.00063 -0.00056 1.90417 A49 1.90775 0.00016 0.00000 -0.00267 -0.00261 1.90514 A50 1.92247 0.00082 0.00000 0.00443 0.00431 1.92678 A51 1.95982 -0.00165 0.00000 -0.00421 -0.00415 1.95567 A52 1.87544 -0.00025 0.00000 0.00071 0.00072 1.87617 A53 1.89806 0.00029 0.00000 -0.00252 -0.00263 1.89543 A54 1.89824 0.00069 0.00000 0.00441 0.00447 1.90270 A55 1.92288 0.00101 0.00000 0.00384 0.00387 1.92675 A56 1.89627 0.00176 0.00000 0.00197 0.00178 1.89806 A57 1.90184 -0.00492 0.00000 -0.01377 -0.01353 1.88831 A58 1.87854 -0.00067 0.00000 0.00238 0.00240 1.88094 A59 1.94265 0.00188 0.00000 0.00541 0.00523 1.94788 A60 1.92112 0.00105 0.00000 0.00039 0.00041 1.92153 A61 2.13607 0.00694 0.00000 -0.00014 0.00011 2.13618 A62 2.14115 0.00624 0.00000 0.00123 0.00123 2.14238 A63 1.97258 -0.01420 0.00000 -0.00495 -0.00532 1.96726 A64 2.06436 -0.00292 0.00000 -0.00876 -0.00885 2.05551 A65 2.10378 0.00317 0.00000 0.00855 0.00857 2.11235 A66 2.11091 -0.00051 0.00000 0.00029 0.00036 2.11127 A67 2.08071 -0.00273 0.00000 -0.00691 -0.00698 2.07373 A68 2.10230 0.00344 0.00000 0.00597 0.00595 2.10824 A69 2.10008 -0.00075 0.00000 0.00073 0.00071 2.10079 A70 2.07249 0.01960 0.00000 0.00282 0.00276 2.07525 A71 2.14788 -0.01518 0.00000 -0.00657 -0.00653 2.14134 A72 2.06075 -0.00481 0.00000 0.00358 0.00359 2.06434 A73 2.09342 0.01794 0.00000 -0.00013 -0.00003 2.09340 A74 2.08267 -0.00780 0.00000 0.00070 0.00058 2.08325 A75 2.10667 -0.00990 0.00000 -0.00008 -0.00020 2.10647 A76 1.81273 0.02250 0.00000 0.05418 0.05426 1.86699 A77 1.96689 0.00220 0.00000 0.03080 0.03061 1.99750 A78 1.57217 -0.03974 0.00000 -0.01972 -0.02049 1.55168 D1 2.84719 0.00024 0.00000 -0.02711 -0.02701 2.82018 D2 0.80879 -0.00013 0.00000 -0.03060 -0.03049 0.77830 D3 -1.34894 -0.00059 0.00000 -0.03842 -0.03813 -1.38707 D4 0.77528 -0.00009 0.00000 -0.03770 -0.03770 0.73758 D5 -1.26312 -0.00045 0.00000 -0.04119 -0.04118 -1.30430 D6 2.86233 -0.00091 0.00000 -0.04901 -0.04882 2.81351 D7 -1.03590 -0.00099 0.00000 -0.05108 -0.05074 -1.08664 D8 -3.07430 -0.00136 0.00000 -0.05457 -0.05423 -3.12852 D9 1.05116 -0.00182 0.00000 -0.06239 -0.06187 0.98929 D10 1.03120 0.01649 0.00000 0.03988 0.03956 1.07077 D11 2.70693 -0.01743 0.00000 0.05094 0.05169 2.75862 D12 2.92417 0.01677 0.00000 0.04787 0.04752 2.97170 D13 -1.68329 -0.01716 0.00000 0.05892 0.05965 -1.62363 D14 -1.35589 0.01764 0.00000 0.06404 0.06359 -1.29230 D15 0.31983 -0.01629 0.00000 0.07509 0.07572 0.39555 D16 0.55231 -0.00062 0.00000 0.02056 0.02079 0.57310 D17 2.60230 -0.00044 0.00000 0.02174 0.02191 2.62421 D18 -1.54681 -0.00105 0.00000 0.02601 0.02647 -1.52034 D19 2.63366 -0.00052 0.00000 0.00967 0.00977 2.64344 D20 -1.59953 -0.00033 0.00000 0.01085 0.01089 -1.58864 D21 0.53454 -0.00095 0.00000 0.01513 0.01546 0.55000 D22 -1.59000 -0.00018 0.00000 0.01336 0.01346 -1.57653 D23 0.45999 0.00001 0.00000 0.01454 0.01458 0.47458 D24 2.59407 -0.00061 0.00000 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-0.00488 -0.00483 -0.57030 D61 -1.15742 -0.00004 0.00000 0.00506 0.00508 -1.15235 D62 0.88143 -0.00013 0.00000 0.00460 0.00463 0.88606 D63 2.99608 -0.00032 0.00000 0.00298 0.00301 2.99908 D64 2.99307 0.00016 0.00000 0.00315 0.00315 2.99621 D65 -1.25126 0.00007 0.00000 0.00268 0.00270 -1.24856 D66 0.86338 -0.00012 0.00000 0.00107 0.00108 0.86446 D67 0.96440 0.00000 0.00000 0.00379 0.00384 0.96824 D68 3.00326 -0.00009 0.00000 0.00333 0.00339 3.00665 D69 -1.16528 -0.00029 0.00000 0.00171 0.00177 -1.16351 D70 0.48668 0.00006 0.00000 0.01538 0.01548 0.50216 D71 2.54347 0.00033 0.00000 0.01725 0.01734 2.56081 D72 -1.62130 0.00067 0.00000 0.02314 0.02325 -1.59805 D73 -1.64102 -0.00028 0.00000 0.01267 0.01271 -1.62830 D74 0.41577 0.00000 0.00000 0.01454 0.01457 0.43034 D75 2.53419 0.00033 0.00000 0.02042 0.02048 2.55467 D76 2.60036 -0.00020 0.00000 0.01303 0.01306 2.61342 D77 -1.62603 0.00008 0.00000 0.01490 0.01491 -1.61112 D78 0.49239 0.00041 0.00000 0.02079 0.02082 0.51321 D79 2.97806 -0.00099 0.00000 -0.03307 -0.03293 2.94513 D80 -1.25118 -0.00017 0.00000 -0.02681 -0.02671 -1.27789 D81 0.84206 -0.00076 0.00000 -0.03326 -0.03306 0.80901 D82 0.86451 -0.00032 0.00000 -0.02527 -0.02524 0.83928 D83 2.91846 0.00050 0.00000 -0.01901 -0.01902 2.89944 D84 -1.27148 -0.00009 0.00000 -0.02546 -0.02536 -1.29684 D85 -1.17288 -0.00055 0.00000 -0.02716 -0.02710 -1.19998 D86 0.88107 0.00026 0.00000 -0.02090 -0.02088 0.86018 D87 2.97431 -0.00032 0.00000 -0.02734 -0.02723 2.94708 D88 1.12290 -0.00400 0.00000 -0.00995 -0.00990 1.11300 D89 -1.72466 0.00270 0.00000 0.00745 0.00763 -1.71704 D90 -1.00114 -0.00318 0.00000 -0.00902 -0.00902 -1.01015 D91 2.43449 0.00352 0.00000 0.00839 0.00851 2.44299 D92 -3.08248 -0.00422 0.00000 -0.01570 -0.01565 -3.09813 D93 0.35314 0.00248 0.00000 0.00171 0.00188 0.35502 D94 -2.96641 -0.00284 0.00000 -0.00793 -0.00817 -2.97457 D95 0.07854 -0.00580 0.00000 -0.00698 -0.00719 0.07135 D96 -0.09306 -0.00617 0.00000 -0.02293 -0.02318 -0.11625 D97 2.95189 -0.00912 0.00000 -0.02199 -0.02221 2.92968 D98 3.02005 0.00307 0.00000 0.01236 0.01235 3.03240 D99 -0.10626 0.00558 0.00000 0.02805 0.02816 -0.07810 D100 0.14760 0.00630 0.00000 0.02766 0.02763 0.17523 D101 -2.97871 0.00880 0.00000 0.04335 0.04344 -2.93527 D102 -0.68640 -0.01777 0.00000 -0.01645 -0.01668 -0.70308 D103 2.52563 -0.01105 0.00000 -0.01360 -0.01374 2.51189 D104 2.55225 -0.01501 0.00000 -0.01787 -0.01813 2.53412 D105 -0.51891 -0.00829 0.00000 -0.01502 -0.01518 -0.53409 D106 0.56321 0.01869 0.00000 -0.00792 -0.00764 0.55557 D107 -2.54749 0.01001 0.00000 -0.02581 -0.02573 -2.57322 D108 -2.59365 0.01623 0.00000 -0.02354 -0.02333 -2.61698 D109 0.57884 0.00755 0.00000 -0.04143 -0.04142 0.53742 D110 3.12784 0.00893 0.00000 0.06271 0.06247 -3.09288 D111 1.14800 0.01493 0.00000 0.03025 0.03038 1.17838 D112 -0.08065 0.00206 0.00000 0.05959 0.05924 -0.02141 D113 -2.06049 0.00806 0.00000 0.02713 0.02716 -2.03334 D114 -2.92446 -0.01904 0.00000 -0.07228 -0.07244 -2.99690 D115 -1.09037 -0.01149 0.00000 -0.01827 -0.01844 -1.10881 D116 0.18581 -0.01019 0.00000 -0.05413 -0.05408 0.13172 D117 2.01990 -0.00264 0.00000 -0.00011 -0.00009 2.01981 Item Value Threshold Converged? Maximum Force 0.042426 0.000450 NO RMS Force 0.007575 0.000300 NO Maximum Displacement 0.187269 0.001800 NO RMS Displacement 0.039943 0.001200 NO Predicted change in Energy=-8.071650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:22:18 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477629 1.537244 1.782824 2 1 0 -0.687303 0.453671 1.569821 3 1 0 -1.294679 1.927241 2.450170 4 6 0 -0.420930 2.299026 0.469888 5 1 0 -0.552508 3.389791 0.698417 6 1 0 -1.273329 1.985756 -0.189868 7 6 0 0.918217 2.111983 -0.225465 8 1 0 1.306566 1.083088 -0.001263 9 1 0 0.789536 2.185547 -1.337218 10 6 0 1.937554 3.133844 0.253996 11 1 0 1.916211 3.161438 1.378171 12 1 0 1.630886 4.153291 -0.099853 13 6 0 3.354737 2.846105 -0.212912 14 1 0 3.490090 3.299687 -1.229633 15 1 0 3.515230 1.741953 -0.329016 16 6 0 4.417957 3.420038 0.719687 17 1 0 5.338960 3.631316 0.115770 18 1 0 4.069307 4.405493 1.127328 19 6 0 4.794245 2.475438 1.851902 20 1 0 3.888910 1.887342 2.167113 21 1 0 5.547457 1.735082 1.473927 22 6 0 5.370768 3.186394 3.067424 23 1 0 6.355706 3.650270 2.797628 24 1 0 4.681903 4.022617 3.360759 25 6 0 5.553999 2.251037 4.256262 26 1 0 5.735513 1.209267 3.880628 27 1 0 6.451972 2.554148 4.857759 28 6 0 4.332571 2.233941 5.163186 29 1 0 4.408992 1.394465 5.907810 30 1 0 4.295367 3.199425 5.737355 31 6 0 3.131405 2.101190 4.315957 32 6 0 2.890479 0.971657 3.531574 33 6 0 2.322674 3.223275 3.934666 34 6 0 1.761310 1.032094 2.548923 35 1 0 3.547936 0.121376 3.567394 36 6 0 1.232206 3.015251 2.980825 37 1 0 2.529184 4.206695 4.318525 38 6 0 0.497389 1.692627 2.950270 39 1 0 1.804472 0.558784 1.586118 40 1 0 0.970501 3.803591 2.300078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124039 0.000000 3 H 1.124731 1.820804 0.000000 4 C 1.518989 2.164750 2.196174 0.000000 5 H 2.147900 3.065667 2.399690 1.122188 0.000000 6 H 2.173894 2.405664 2.640773 1.122497 1.811062 7 C 2.512357 2.924166 3.477077 1.520466 2.156243 8 H 2.563704 2.615337 3.672683 2.164424 3.044107 9 H 3.429383 3.692063 4.330703 2.178013 2.719393 10 C 3.274074 3.975500 4.089793 2.511171 2.542327 11 H 2.920997 3.761252 3.603088 2.651596 2.570755 12 H 3.851494 4.674291 4.474019 2.823624 2.446911 13 C 4.514765 5.023939 5.436302 3.875715 4.048787 14 H 5.284307 5.778180 6.190200 4.380156 4.479742 15 H 4.521582 4.788167 5.558186 4.054865 4.507491 16 C 5.351817 5.965379 6.152823 4.973319 4.970602 17 H 6.402884 6.966172 7.235915 5.922561 5.925134 18 H 5.415824 6.199841 6.055080 5.003165 4.751503 19 C 5.355151 5.849315 6.142756 5.398068 5.545659 20 H 4.397376 4.832587 5.191465 4.650245 4.913310 21 H 6.036243 6.365803 6.914102 6.078468 6.367814 22 C 6.210769 6.812549 6.811363 6.409243 6.382693 23 H 7.224208 7.831330 7.849710 7.291573 7.224816 24 H 5.940347 6.691278 6.398383 6.112839 5.906572 25 C 6.558044 7.028609 7.090219 7.073805 7.158523 26 H 6.565934 6.867556 7.210083 7.121974 7.377016 27 H 7.649097 8.135833 8.136344 8.158142 8.189088 28 C 5.920326 6.425011 6.254635 6.680349 6.718195 29 H 6.396480 6.758362 6.691113 7.329214 7.465627 30 H 6.417371 7.052269 6.608529 7.127439 6.994929 31 C 4.445214 4.983785 4.806416 5.239320 5.321494 32 C 3.836948 4.113065 4.426976 4.701198 5.072308 33 C 3.913416 4.724739 4.119305 4.515118 4.332171 34 C 2.419697 2.699800 3.185924 3.269507 3.786404 35 H 4.625424 4.694462 5.287746 5.485308 5.977224 36 C 2.557977 3.498162 2.801876 3.090411 2.921450 37 H 4.753596 5.655648 4.827897 5.210987 4.823830 38 C 1.528965 2.200942 1.875273 2.713545 3.008902 39 H 2.490796 2.494045 3.496284 3.037570 3.789191 40 H 2.738788 3.808353 2.945209 2.747616 2.248578 6 7 8 9 10 6 H 0.000000 7 C 2.195467 0.000000 8 H 2.739752 1.122367 0.000000 9 H 2.368912 1.121591 1.807626 0.000000 10 C 3.438734 1.520898 2.160765 2.179260 0.000000 11 H 3.743547 2.160786 2.567888 3.097595 1.124716 12 H 3.625020 2.165782 3.088859 2.472035 1.121840 13 C 4.707412 2.544743 2.710725 2.877613 1.519606 14 H 5.049523 3.005582 3.345143 2.923332 2.153840 15 H 4.796780 2.625284 2.328030 2.939839 2.183191 16 C 5.939292 3.853894 3.957507 4.349743 2.539916 17 H 6.820825 4.686980 4.771517 4.989858 3.440370 18 H 6.011147 4.125482 4.465964 4.664659 2.631381 19 C 6.420598 4.412612 4.187693 5.127594 3.338785 20 H 5.675717 3.820983 3.466581 4.687791 3.003593 21 H 7.025253 4.945690 4.537229 5.544661 4.059084 22 C 7.496367 5.641161 5.509853 6.433526 4.439043 23 H 8.360498 6.408721 6.318072 7.086933 5.124142 24 H 7.226378 5.538669 5.597939 6.371525 4.239498 25 C 8.151740 6.449472 6.126281 7.347885 5.465908 26 H 8.142220 6.393844 5.890720 7.255462 5.592938 27 H 9.245641 7.527092 7.228369 8.400999 6.473843 28 C 7.755185 6.380458 6.095302 7.403424 5.535890 29 H 8.355841 7.093476 6.681253 8.137364 6.410854 30 H 8.222855 6.938508 6.807610 7.960426 5.969154 31 C 6.302180 5.052013 4.796349 6.119629 4.357888 32 C 5.675810 4.393803 3.873259 5.439910 4.040499 33 C 5.610212 4.529256 4.593955 5.587500 3.701844 34 C 4.197557 3.094219 2.590915 4.168559 3.116906 35 H 6.390425 5.026303 4.322493 5.993730 4.758876 36 C 4.170235 3.345860 3.554101 4.419260 2.819074 37 H 6.302165 5.256509 5.469213 6.252907 4.245166 38 C 3.616881 3.230828 3.120553 4.325607 3.379508 39 H 3.829261 2.545528 1.744301 3.496048 2.902275 40 H 3.813021 3.040171 3.579141 3.985065 2.360128 11 12 13 14 15 11 H 0.000000 12 H 1.802702 0.000000 13 C 2.168025 2.166374 0.000000 14 H 3.049073 2.337024 1.121508 0.000000 15 H 2.736108 3.068846 1.121780 1.799522 0.000000 16 C 2.599848 2.996176 1.526295 2.162238 2.175009 17 H 3.678268 3.750835 2.159104 2.310500 2.663366 18 H 2.499283 2.741437 2.176819 2.667127 3.085836 19 C 2.996347 4.078159 2.544216 3.446167 2.632543 20 H 2.477356 3.920756 2.620894 3.700225 2.528129 21 H 3.902513 4.864570 2.981245 3.740319 2.716726 22 C 3.845538 4.995323 3.865331 4.691960 4.131010 23 H 4.686463 5.565281 4.326182 4.955149 4.635287 24 H 3.510176 4.615367 3.989570 4.797369 4.491881 25 C 4.727128 6.163207 5.016410 5.954363 5.043860 26 H 4.965917 6.431133 5.010430 5.960416 4.789000 27 H 5.748866 7.097749 5.948933 6.810647 6.015542 28 C 4.585345 6.219532 5.498484 6.535574 5.574440 29 H 5.463861 7.170844 6.378240 7.444283 6.310115 30 H 4.966318 6.487088 6.034508 7.014089 6.287582 31 C 3.351330 5.095298 4.595153 5.684947 4.674629 32 C 3.222031 4.989652 4.213106 5.333700 3.985954 33 C 2.589345 4.197719 4.290666 5.295157 4.668564 34 C 2.434905 4.095716 3.668429 4.733723 3.444222 35 H 4.086221 5.777553 4.663924 5.754692 4.220113 36 C 1.748638 3.308271 3.838450 4.786115 4.217646 37 H 3.180249 4.509086 4.802777 5.703338 5.352278 38 C 2.577200 4.079575 4.415956 5.386139 4.456850 39 H 2.613339 3.974055 3.297221 4.275782 2.827423 40 H 1.468551 2.513577 3.593950 4.365903 4.199778 16 17 18 19 20 16 C 0.000000 17 H 1.121428 0.000000 18 H 1.121984 1.798505 0.000000 19 C 1.521766 2.155672 2.185327 0.000000 20 H 2.173497 3.058121 2.730344 1.124654 0.000000 21 H 2.164192 2.341744 3.071832 1.121748 1.804015 22 C 2.544466 2.985169 2.635143 1.521622 2.166564 23 H 2.850565 2.868187 2.930510 2.170896 3.096861 24 H 2.721769 3.333886 2.347357 2.164031 2.571580 25 C 3.894165 4.369793 4.078752 2.531507 2.696171 26 H 4.076152 4.494189 4.535721 2.570001 2.608805 27 H 4.691548 4.988542 4.797988 3.433574 3.775379 28 C 4.599869 5.333093 4.590544 3.352024 3.048510 29 H 5.569528 6.278222 5.659919 4.215129 3.808703 30 H 5.024011 5.733920 4.770540 3.983689 3.825361 31 C 4.040760 4.985596 4.044358 2.996109 2.288466 32 C 4.029202 4.973587 4.354453 2.950760 1.922784 33 C 3.842528 4.883488 3.511341 3.317504 2.713310 34 C 4.013247 5.047352 4.327539 3.430419 2.324631 35 H 4.443821 5.238431 4.957763 3.168250 2.279405 36 C 3.927545 5.045147 3.662972 3.775446 2.998730 37 H 4.139799 5.088130 3.548978 3.769879 3.443374 38 C 4.830146 5.935800 4.841627 4.503574 3.486211 39 H 3.970867 4.908665 4.487442 3.561313 2.539194 40 H 3.811785 4.887158 3.367525 4.072576 3.493823 21 22 23 24 25 21 H 0.000000 22 C 2.162582 0.000000 23 H 2.464426 1.121639 0.000000 24 H 3.089034 1.122430 1.804820 0.000000 25 C 2.829777 1.523746 2.174442 2.168173 0.000000 26 H 2.470639 2.168726 2.741537 3.048819 1.122200 27 H 3.597128 2.184957 2.335570 2.744186 1.122510 28 C 3.916049 2.525319 3.419784 2.563227 1.521411 29 H 4.590363 3.493396 4.307154 3.670031 2.184575 30 H 4.678551 2.878400 3.618045 2.544654 2.162691 31 C 3.748130 2.784107 3.886012 2.647325 2.427959 32 C 3.446196 3.357429 4.440883 3.542137 3.042421 33 C 4.320785 3.169282 4.211951 2.556223 3.389710 34 C 3.998089 4.235332 5.293881 4.258188 4.334203 35 H 3.314323 3.600976 4.574845 4.067955 3.005709 36 C 4.746680 4.143005 5.165953 3.613799 4.570412 37 H 4.828104 3.268160 4.155119 2.363346 3.602497 38 C 5.261614 5.098519 6.178636 4.807027 5.252309 39 H 3.925074 4.670875 5.633718 4.840155 4.904319 40 H 5.090165 4.509113 5.410314 3.866202 5.219726 26 27 28 29 30 26 H 0.000000 27 H 1.810194 0.000000 28 C 2.159435 2.165104 0.000000 29 H 2.429695 2.573176 1.124734 0.000000 30 H 3.079315 2.416819 1.123927 1.816548 0.000000 31 C 2.786830 3.394832 1.475879 2.160019 2.140397 32 C 2.876199 4.116707 2.516972 2.851516 3.435423 33 C 3.963158 4.283799 2.554942 3.404492 2.672410 34 C 4.195130 5.445152 3.858781 4.292279 4.613553 35 H 2.463152 4.002105 2.761365 2.799949 3.839501 36 C 4.934674 5.566099 3.871099 4.613693 4.124965 37 H 4.410995 4.290682 2.803108 3.737398 2.479330 38 C 5.342018 6.311719 4.460790 4.912900 4.946001 39 H 4.597933 6.023651 4.689654 5.114578 5.514554 40 H 5.651017 6.176517 4.686651 5.535597 4.820231 31 32 33 34 35 31 C 0.000000 32 C 1.396118 0.000000 33 C 1.434749 2.356834 0.000000 34 C 2.478414 1.498091 2.652676 0.000000 35 H 2.157199 1.075412 3.355284 2.249161 0.000000 36 C 2.495004 2.688768 1.463629 2.097475 3.752491 37 H 2.189938 3.348925 1.075690 3.714730 4.276902 38 C 2.995007 2.566046 2.577516 1.481513 3.486475 39 H 3.404671 2.265982 3.589391 1.073721 2.675154 40 H 3.410490 3.636309 2.199322 2.892836 4.669901 36 37 38 39 40 36 C 0.000000 37 H 2.211591 0.000000 38 C 1.513349 3.510107 0.000000 39 H 2.882174 4.615031 2.203401 0.000000 40 H 1.073958 2.581882 2.258928 3.425496 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): 0.8509062 0.4494058 0.3364342 Leave Link 202 at Tue Nov 17 19:22:19 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 Tue Nov 17 19:22:19 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= 565.406285871 ECS= 6.375453906 EG= 0.736576545 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 572.518316322 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.9581678305 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:22:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:22:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:22:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:22:20 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= 0.184337626822980 DIIS: error= 5.06D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.184337626822980 IErMin= 1 ErrMin= 5.06D-03 ErrMax= 5.06D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.37D-04 MaxDP=1.33D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.179164536074723 Delta-E= -0.005173090748 Rises=F Damp=F DIIS: error= 2.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.179164536074723 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: -0.518D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.507D+00 0.151D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=5.74D-04 MaxDP=8.37D-03 DE=-5.17D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.177948959288187 Delta-E= -0.001215576787 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.177948959288187 IErMin= 3 ErrMin= 4.30D-04 ErrMax= 4.30D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: 0.175D+00-0.654D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.174D+00-0.651D+00 0.148D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=3.12D-03 DE=-1.22D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.177860416691715 Delta-E= -0.000088542596 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.177860416691715 IErMin= 4 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.207D-01 0.994D-01-0.413D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.207D-01 0.993D-01-0.412D+00 0.133D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=1.12D-03 DE=-8.85D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.177847459180157 Delta-E= -0.000012957512 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.177847459180157 IErMin= 5 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 3.77D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.702D-01-0.756D-01-0.629D+00 0.166D+01 Coeff: -0.208D-01 0.702D-01-0.756D-01-0.629D+00 0.166D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.40D-05 MaxDP=9.05D-04 DE=-1.30D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.177840143259914 Delta-E= -0.000007315920 Rises=F Damp=F DIIS: error= 4.24D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.177840143259914 IErMin= 6 ErrMin= 4.24D-05 ErrMax= 4.24D-05 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 3.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-02-0.270D-01 0.678D-01 0.662D-02-0.691D+00 0.164D+01 Coeff: 0.682D-02-0.270D-01 0.678D-01 0.662D-02-0.691D+00 0.164D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=6.12D-04 DE=-7.32D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.177836626820636 Delta-E= -0.000003516439 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.177836626820636 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-04 0.422D-03-0.491D-02 0.904D-01-0.213D+00-0.551D+00 Coeff-Com: 0.168D+01 Coeff: -0.387D-04 0.422D-03-0.491D-02 0.904D-01-0.213D+00-0.551D+00 Coeff: 0.168D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=5.43D-04 DE=-3.52D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.177834880923342 Delta-E= -0.000001745897 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.177834880923342 IErMin= 8 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 3.16D-08 BMatP= 7.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.488D-02-0.904D-02 0.141D-01 0.408D-01-0.246D+00 Coeff-Com: -0.105D+00 0.130D+01 Coeff: -0.141D-02 0.488D-02-0.904D-02 0.141D-01 0.408D-01-0.246D+00 Coeff: -0.105D+00 0.130D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=2.83D-04 DE=-1.75D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.177834421384773 Delta-E= -0.000000459539 Rises=F Damp=F DIIS: error= 6.88D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.177834421384773 IErMin= 9 ErrMin= 6.88D-06 ErrMax= 6.88D-06 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 3.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-03 0.285D-02-0.572D-02-0.109D-02 0.298D-01 0.545D-02 Coeff-Com: -0.199D+00-0.130D+00 0.130D+01 Coeff: -0.812D-03 0.285D-02-0.572D-02-0.109D-02 0.298D-01 0.545D-02 Coeff: -0.199D+00-0.130D+00 0.130D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.61D-04 DE=-4.60D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.177834320529541 Delta-E= -0.000000100855 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.177834320529541 IErMin=10 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-03 0.127D-02-0.243D-02-0.204D-02 0.185D-01-0.115D-01 Coeff-Com: 0.223D-01-0.139D+00-0.103D+00 0.122D+01 Coeff: -0.337D-03 0.127D-02-0.243D-02-0.204D-02 0.185D-01-0.115D-01 Coeff: 0.223D-01-0.139D+00-0.103D+00 0.122D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=4.86D-05 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.177834308883007 Delta-E= -0.000000011647 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.177834308883007 IErMin=11 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-05 0.149D-04 0.723D-04-0.102D-02 0.606D-04 0.491D-02 Coeff-Com: -0.114D-02 0.260D-01-0.481D-01-0.272D+00 0.129D+01 Coeff: -0.933D-05 0.149D-04 0.723D-04-0.102D-02 0.606D-04 0.491D-02 Coeff: -0.114D-02 0.260D-01-0.481D-01-0.272D+00 0.129D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=9.71D-06 DE=-1.16D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.177834307844023 Delta-E= -0.000000001039 Rises=F Damp=F DIIS: error= 3.90D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.177834307844023 IErMin=12 ErrMin= 3.90D-07 ErrMax= 3.90D-07 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.892D-05-0.308D-04 0.713D-04 0.516D-03-0.874D-03 Coeff-Com: -0.283D-03-0.806D-02 0.120D-01 0.726D-01-0.518D+00 0.144D+01 Coeff: -0.104D-05 0.892D-05-0.308D-04 0.713D-04 0.516D-03-0.874D-03 Coeff: -0.283D-03-0.806D-02 0.120D-01 0.726D-01-0.518D+00 0.144D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=4.60D-06 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.177834307722719 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.177834307722719 IErMin=13 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-05-0.160D-04 0.436D-04-0.988D-04-0.412D-04 0.214D-03 Coeff-Com: -0.182D-03 0.326D-02-0.609D-02-0.263D-01 0.198D+00-0.776D+00 Coeff-Com: 0.161D+01 Coeff: 0.375D-05-0.160D-04 0.436D-04-0.988D-04-0.412D-04 0.214D-03 Coeff: -0.182D-03 0.326D-02-0.609D-02-0.263D-01 0.198D+00-0.776D+00 Coeff: 0.161D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.88D-06 DE=-1.21D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.177834307707826 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.31D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.177834307707826 IErMin=14 ErrMin= 3.31D-08 ErrMax= 3.31D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-05-0.101D-04 0.175D-04 0.296D-05 0.989D-05-0.102D-03 Coeff-Com: 0.221D-04-0.705D-03 0.143D-02 0.579D-02-0.431D-01 0.196D+00 Coeff-Com: -0.586D+00 0.143D+01 Coeff: 0.303D-05-0.101D-04 0.175D-04 0.296D-05 0.989D-05-0.102D-03 Coeff: 0.221D-04-0.705D-03 0.143D-02 0.579D-02-0.431D-01 0.196D+00 Coeff: -0.586D+00 0.143D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=4.53D-07 DE=-1.49D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.177834307707030 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.177834307707030 IErMin=15 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 1.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-06-0.135D-05 0.473D-05-0.191D-04 0.193D-04 0.236D-04 Coeff-Com: -0.671D-05 0.711D-04-0.164D-03-0.612D-03 0.478D-02-0.224D-01 Coeff-Com: 0.870D-01-0.479D+00 0.141D+01 Coeff: 0.325D-06-0.135D-05 0.473D-05-0.191D-04 0.193D-04 0.236D-04 Coeff: -0.671D-05 0.711D-04-0.164D-03-0.612D-03 0.478D-02-0.224D-01 Coeff: 0.870D-01-0.479D+00 0.141D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.19D-09 MaxDP=1.85D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.19D-09 MaxDP=1.85D-07 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.177834307707 A.U. after 16 cycles Convg = 0.7194D-08 -V/T = 1.0012 KE=-1.437291523937D+02 PE=-1.116707627011D+03 EE= 6.006564458821D+02 Leave Link 502 at Tue Nov 17 19:22:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:22:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:22:21 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 199.8074016039 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:22:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.104D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:22:21 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:22:21 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= -230.900309934390 Leave Link 401 at Tue Nov 17 19:22:22 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 Tue Nov 17 19:22:23 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000490 CU -0.000585 UV -0.000583 TOTAL -230.554330 ITN= 1 MaxIt= 64 E= -230.5526725904 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5544580002 DE=-1.79D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5549410163 DE=-4.83D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5550797560 DE=-1.39D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5551273717 DE=-4.76D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5551453211 DE=-1.79D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5551523255 DE=-7.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5551548952 DE=-2.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5551557061 DE=-8.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5551558062 DE=-1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5551556550 DE= 1.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5551554399 DE= 2.15D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5551552351 DE= 2.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5551550645 DE= 1.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5551549315 DE= 1.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5551548314 DE= 1.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5551547580 DE= 7.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5551547048 DE= 5.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5551546667 DE= 3.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5551546396 DE= 2.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5551546203 DE= 1.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5551546068 DE= 1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5551545972 DE= 9.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5974128208 ( 1) 0.8412853 ( 3)-0.2433176 ( 2) 0.1841312 ( 13)-0.1796177 ( 31)-0.1717314 ( 9)-0.1455960 ( 4) 0.1395773 ( 64) 0.1223214 ( 17) 0.0919292 ( 36) 0.0899050 ( 101)-0.0740712 ( 6)-0.0706013 ( 5)-0.0625732 ( 67) 0.0546627 ( 69)-0.0529708 ( 43)-0.0527301 ( 41) 0.0517677 ( 23) 0.0501679 ( 78)-0.0483659 ( 30)-0.0470667 ( 73) 0.0469701 ( 62)-0.0425840 ( 105)-0.0424857 ( 42)-0.0368924 ( 48)-0.0353094 ( 22) 0.0327126 ( 57)-0.0315006 ( 60)-0.0299534 ( 20) 0.0297008 ( 88) 0.0280300 ( 84) 0.0275801 ( 142)-0.0271991 ( 24) 0.0263042 ( 171) 0.0262537 ( 47)-0.0261106 ( 135) 0.0259346 ( 160) 0.0252507 ( 21)-0.0234002 ( 7)-0.0229979 ( 10)-0.0229968 ( 29)-0.0228857 ( 50)-0.0223116 ( 85) 0.0216999 ( 14)-0.0213849 ( 93) 0.0209000 ( 152) 0.0198944 ( 38)-0.0194423 ( 34)-0.0191957 ( 33) 0.0189245 ( 45) 0.0175776 ( ( 2) EIGENVALUE -230.5551545904 ( 4) 0.8360141 ( 6)-0.2275648 ( 20) 0.2056213 ( 5)-0.1578503 ( 47)-0.1483950 ( 1)-0.1294589 ( 7)-0.1161863 ( 22) 0.1138769 ( 24) 0.1121066 ( 37) 0.1070389 ( 21)-0.0862837 ( 13) 0.0836575 ( 137)-0.0782599 ( 58) 0.0765932 ( 70)-0.0699392 ( 113) 0.0690399 ( 71)-0.0684427 ( 106) 0.0657040 ( 2)-0.0626049 ( 19)-0.0609569 ( 3) 0.0511805 ( 45) 0.0492631 ( 76) 0.0490686 ( 26) 0.0431299 ( 49)-0.0402031 ( 31) 0.0394744 ( 99)-0.0373309 ( 17)-0.0346969 ( 52)-0.0320706 ( 39)-0.0317482 ( 72)-0.0316118 ( 9) 0.0315941 ( 166)-0.0311522 ( 107)-0.0295833 ( 28) 0.0279157 ( 125)-0.0276372 ( 36)-0.0275972 ( 154)-0.0271441 ( 103) 0.0263208 ( 56) 0.0257549 ( 108)-0.0254544 ( 64)-0.0250670 ( 66) 0.0246586 ( 63) 0.0238204 ( 25) 0.0237116 ( 32)-0.0233865 ( 16) 0.0232648 ( 149) 0.0225478 ( 102)-0.0213658 ( 173)-0.0203284 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190383D+01 2 -0.779073D-02 0.101860D+01 3 -0.103695D-01 -0.924455D-01 0.177756D+01 4 -0.699481D-01 0.329335D+00 -0.321807D+00 0.995433D+00 5 -0.334135D-01 -0.311308D+00 0.224748D+00 0.517119D-01 0.200135D+00 6 -0.391584D-02 0.399116D-01 0.714150D-01 -0.235523D-01 0.448436D-02 6 6 0.104442D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192889D+01 2 0.779069D-02 0.178804D+01 3 0.103695D-01 0.924453D-01 0.174589D+01 4 0.699482D-01 -0.329335D+00 0.321807D+00 0.275832D+00 5 0.334136D-01 0.311308D+00 -0.224748D+00 -0.517120D-01 0.186050D+00 6 0.391573D-02 -0.399115D-01 -0.714150D-01 0.235523D-01 -0.448431D-02 6 6 0.753062D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191636D+01 2 -0.174093D-07 0.140332D+01 3 -0.823995D-08 -0.976019D-07 0.176172D+01 4 0.690289D-08 -0.283533D-06 -0.704689D-07 0.635633D+00 5 0.764184D-07 0.266892D-07 0.184203D-06 -0.346676D-07 0.193092D+00 6 -0.528995D-07 0.244840D-07 -0.446653D-08 -0.603584D-08 0.258779D-07 6 6 0.898743D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:27:50 2009, MaxMem= 104857600 cpu: 326.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:27:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:27:50 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= -0.0422582 Derivative Coupling -0.0023661394 0.0029210361 0.0014095503 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000294421 0.0011021995 -0.0000726528 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0144824523 0.0451440850 0.0087006265 -0.0307517557 -0.0265783607 -0.0408844162 0.0360607394 -0.0196336266 0.0248102807 0.0552949222 -0.0394359201 0.0278027468 0.0054504598 0.0036833059 -0.0053462843 -0.0440645990 -0.0253642558 -0.0220174728 -0.0033135665 -0.0007407008 0.0030284810 0.0048361285 0.0575625466 -0.0036074361 -0.0050571800 -0.0039353038 0.0029336538 -0.0016359990 0.0052749948 0.0032429232 Unscaled Gradient Difference -0.0005327589 -0.0038489948 0.0004017518 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004270196 -0.0011844425 0.0003202001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0019428215 -0.0456639910 -0.0088915147 0.0092166451 0.0235902773 0.0138096402 -0.0632569459 0.0182472641 -0.0510703484 -0.0448513704 -0.0401639467 0.0181120589 -0.0000941552 0.0005481594 -0.0028072286 0.0298143784 0.0750085887 0.0888496075 0.0087037937 0.0023097950 -0.0109447666 0.0833747343 -0.0154073011 -0.0679338955 -0.0038979316 -0.0200146830 0.0056061361 -0.0169605877 0.0065792747 0.0145483594 Gradient of iOther State 0.0030516395 -0.0057002252 -0.0237805906 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011970188 0.0012685889 -0.0085801231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0290769170 0.0060736167 0.0308734743 0.0125336837 -0.0117110384 0.0192980167 0.0311150948 0.0048433770 0.0267401052 0.0162683228 0.0444257836 -0.0635155028 -0.0005845281 -0.0010757871 0.0075483866 -0.0011395564 -0.0237395081 -0.0838479220 -0.0055807629 -0.0022444996 0.0115603413 -0.1036015633 -0.0268597878 0.1051168042 0.0001410841 0.0228858190 -0.0075047104 0.0175226500 -0.0081663390 -0.0139082795 Gradient of iVec State. 0.0025188806 -0.0095492200 -0.0233788388 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0016240384 0.0000841464 -0.0082599230 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0271340955 -0.0395903744 0.0219819595 0.0217503288 0.0118792389 0.0331076569 -0.0321418511 0.0230906411 -0.0243302432 -0.0285830476 0.0042618369 -0.0454034438 -0.0006786834 -0.0005276277 0.0047411580 0.0286748220 0.0512690806 0.0050016855 0.0031230308 0.0000652954 0.0006155747 -0.0202268290 -0.0422670889 0.0371829087 -0.0037568475 0.0028711360 -0.0018985743 0.0005620622 -0.0015870643 0.0006400799 The angle between DerCp and UGrDif has cos=-0.457 and it is: 2.046 rad or :117.21 degrees. The length**2 of DerCp is:0.0200 and GrDif is:0.0413 But the length of DerCp is:0.1413 and GrDif is:0.2033 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1413) and UGrDif(L=0.2033) is 117.21 degs Angle of Force (L=0.1318) and UGrDif(L=0.2033) is 72.56 degs Angle of Force (L=0.1318) and DerCp (L=0.1413) is 143.67 degs Projected Gradient of iVec State. 0.0006222597 -0.0074612456 -0.0222442438 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0016712788 0.0008870709 -0.0082992328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0155995495 -0.0065438540 0.0283459208 -0.0019916137 -0.0077619872 0.0016302860 -0.0072505745 0.0086276923 -0.0076292065 0.0125172255 -0.0291080096 -0.0224511630 0.0036159215 0.0024089796 0.0003655785 -0.0044113879 0.0354771758 -0.0073715735 0.0009983963 -0.0003891566 0.0023892826 -0.0117230038 0.0022779124 0.0305167212 -0.0079656864 -0.0013589732 0.0007310632 -0.0016823650 0.0029443952 0.0040165674 Projected Ivec Gradient: RMS= 0.00707 MAX= 0.03548 Leave Link 1003 at Tue Nov 17 19:29:10 2009, MaxMem= 104857600 cpu: 79.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.051269081 RMS 0.012035902 Leave Link 716 at Tue Nov 17 19:29:11 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:29:11 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= 85.246024136 ECS= 2.083294051 EG= 0.227066494 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.556384681 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 118.8408065160 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:29:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:29:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:29:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:29:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.210615607582525 DIIS: error= 4.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.210615607582525 IErMin= 1 ErrMin= 4.16D-03 ErrMax= 4.16D-03 EMaxC= 1.00D-01 BMatC= 5.90D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.76D-03 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208126401589865 Delta-E= -0.002489205993 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208126401589865 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: -0.627D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.615D+00 0.161D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=8.87D-03 DE=-2.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207373139794498 Delta-E= -0.000753261795 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207373139794498 IErMin= 3 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.253D+00-0.809D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.252D+00-0.806D+00 0.155D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=3.05D-03 DE=-7.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207309915511729 Delta-E= -0.000063224283 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207309915511729 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 7.52D-07 BMatP= 6.42D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.741D-01 0.255D+00-0.668D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.740D-01 0.255D+00-0.667D+00 0.149D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.11D-04 MaxDP=1.10D-03 DE=-6.32D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207297834750705 Delta-E= -0.000012080761 Rises=F Damp=F DIIS: error= 6.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207297834750705 IErMin= 5 ErrMin= 6.89D-05 ErrMax= 6.89D-05 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 7.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.457D-02 0.156D+00-0.126D+01 0.211D+01 Coeff: -0.706D-02 0.457D-02 0.156D+00-0.126D+01 0.211D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=1.09D-03 DE=-1.21D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207289482699721 Delta-E= -0.000008352051 Rises=F Damp=F DIIS: error= 4.13D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207289482699721 IErMin= 6 ErrMin= 4.13D-05 ErrMax= 4.13D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.240D-01-0.656D-01 0.987D+00-0.239D+01 0.248D+01 Coeff: 0.106D-01-0.240D-01-0.656D-01 0.987D+00-0.239D+01 0.248D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=1.02D-03 DE=-8.35D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207285959782112 Delta-E= -0.000003522918 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207285959782112 IErMin= 7 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.314D-01-0.417D-01-0.146D+00 0.622D+00-0.111D+01 Coeff-Com: 0.165D+01 Coeff: -0.101D-01 0.314D-01-0.417D-01-0.146D+00 0.622D+00-0.111D+01 Coeff: 0.165D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=6.91D-05 MaxDP=3.79D-04 DE=-3.52D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207285567306059 Delta-E= -0.000000392476 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207285567306059 IErMin= 8 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.409D-02 0.178D-02 0.536D-01-0.178D+00 0.296D+00 Coeff-Com: -0.685D+00 0.151D+01 Coeff: 0.135D-02-0.409D-02 0.178D-02 0.536D-01-0.178D+00 0.296D+00 Coeff: -0.685D+00 0.151D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.17D-04 DE=-3.92D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207285529360718 Delta-E= -0.000000037945 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207285529360718 IErMin= 9 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-03 0.273D-02-0.226D-02-0.217D-01 0.793D-01-0.116D+00 Coeff-Com: 0.224D+00-0.746D+00 0.158D+01 Coeff: -0.943D-03 0.273D-02-0.226D-02-0.217D-01 0.793D-01-0.116D+00 Coeff: 0.224D+00-0.746D+00 0.158D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=2.54D-05 DE=-3.79D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207285526136275 Delta-E= -0.000000003224 Rises=F Damp=F DIIS: error= 4.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207285526136275 IErMin=10 ErrMin= 4.77D-07 ErrMax= 4.77D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-03-0.104D-02 0.107D-02 0.603D-02-0.258D-01 0.395D-01 Coeff-Com: -0.820D-01 0.279D+00-0.755D+00 0.154D+01 Coeff: 0.351D-03-0.104D-02 0.107D-02 0.603D-02-0.258D-01 0.395D-01 Coeff: -0.820D-01 0.279D+00-0.755D+00 0.154D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=7.17D-06 DE=-3.22D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207285525945224 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207285525945224 IErMin=11 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.314D-03-0.319D-03-0.185D-02 0.858D-02-0.133D-01 Coeff-Com: 0.298D-01-0.103D+00 0.292D+00-0.759D+00 0.155D+01 Coeff: -0.106D-03 0.314D-03-0.319D-03-0.185D-02 0.858D-02-0.133D-01 Coeff: 0.298D-01-0.103D+00 0.292D+00-0.759D+00 0.155D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=2.64D-06 DE=-1.91D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207285525933656 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.36D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207285525933656 IErMin=12 ErrMin= 4.36D-08 ErrMax= 4.36D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.162D-03 0.244D-03 0.218D-03-0.232D-02 0.384D-02 Coeff-Com: -0.922D-02 0.333D-01-0.966D-01 0.271D+00-0.787D+00 0.159D+01 Coeff: 0.531D-04-0.162D-03 0.244D-03 0.218D-03-0.232D-02 0.384D-02 Coeff: -0.922D-02 0.333D-01-0.966D-01 0.271D+00-0.787D+00 0.159D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.58D-08 MaxDP=6.65D-07 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207285525932420 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.68D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207285525932420 IErMin=13 ErrMin= 9.68D-09 ErrMax= 9.68D-09 EMaxC= 1.00D-01 BMatC= 8.83D-15 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-05 0.279D-04-0.585D-04 0.119D-03 0.116D-03-0.326D-03 Coeff-Com: 0.135D-02-0.582D-02 0.184D-01-0.590D-01 0.220D+00-0.690D+00 Coeff-Com: 0.152D+01 Coeff: -0.874D-05 0.279D-04-0.585D-04 0.119D-03 0.116D-03-0.326D-03 Coeff: 0.135D-02-0.582D-02 0.184D-01-0.590D-01 0.220D+00-0.690D+00 Coeff: 0.152D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=2.07D-07 DE=-1.24D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207285525932164 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.74D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207285525932164 IErMin=14 ErrMin= 2.74D-09 ErrMax= 2.74D-09 EMaxC= 1.00D-01 BMatC= 8.90D-16 BMatP= 8.83D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05-0.417D-05 0.202D-04-0.128D-03 0.232D-03-0.274D-03 Coeff-Com: 0.231D-03-0.189D-03-0.430D-03 0.622D-02-0.475D-01 0.232D+00 Coeff-Com: -0.819D+00 0.163D+01 Coeff: 0.108D-05-0.417D-05 0.202D-04-0.128D-03 0.232D-03-0.274D-03 Coeff: 0.231D-03-0.189D-03-0.430D-03 0.622D-02-0.475D-01 0.232D+00 Coeff: -0.819D+00 0.163D+01 Gap= 0.272 Goal= None Shift= 0.000 RMSDP=7.33D-09 MaxDP=4.18D-08 DE=-2.56D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=7.33D-09 MaxDP=4.18D-08 DE=-2.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207285525932 A.U. after 15 cycles Convg = 0.7333D-08 -V/T = 1.0042 KE=-4.931387890885D+01 PE=-1.676880662890D+02 EE= 9.836842420782D+01 Leave Link 502 at Tue Nov 17 19:29:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:29:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.207285525932 ONIOM: gridpoint 2 method: high system: model energy: -230.555154590414 ONIOM: gridpoint 3 method: low system: real energy: 0.177834307707 ONIOM: extrapolated energy = -230.584605808639 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=0.1416) and UGrDif(L=0.2033) is 117.53 degs Angle of Force (L=0.1294) and UGrDif(L=0.2033) is 70.80 degs Angle of Force (L=0.1294) and DerCp (L=0.1416) is 145.76 degs Conical Intersection: SCoef= 0.41568295 EDif= -0.04225823 (' Scaled Projected Gradient of iVec State. ') 0.0003040664 -0.0065336192 -0.0159905043 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013341368 0.0002928655 -0.0059141192 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0154013222 -0.0250476367 0.0224658063 0.0018776758 0.0018717381 0.0074009111 -0.0329010105 0.0160746666 -0.0283157525 -0.0058236905 -0.0450716936 -0.0153041480 0.0035498079 0.0026105736 -0.0007367854 0.0078183295 0.0658028144 0.0285083785 0.0045192184 0.0005444744 -0.0020321569 0.0219300494 -0.0067143108 -0.0029103863 -0.0095086041 -0.0093954197 0.0029726020 -0.0085013012 0.0055655474 0.0098561550 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:29:14 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 -0.000304066 0.006533619 0.015990504 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 -0.001334137 -0.000292866 0.005914119 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.015401322 0.025047637 -0.022465806 32 6 -0.001877676 -0.001871738 -0.007400911 33 6 0.032901011 -0.016074667 0.028315753 34 6 0.005823691 0.045071694 0.015304148 35 1 -0.003549808 -0.002610574 0.000736785 36 6 -0.007818330 -0.065802814 -0.028508379 37 1 -0.004519218 -0.000544474 0.002032157 38 6 -0.021930049 0.006714311 0.002910386 39 1 0.009508604 0.009395420 -0.002972602 40 1 0.008501301 -0.005565547 -0.009856155 ------------------------------------------------------------------- Cartesian Forces: Max 0.065802814 RMS 0.010156988 Leave Link 716 at Tue Nov 17 19:29:14 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043283522 RMS 0.006448082 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 --- 0.00345 0.00519 0.00525 0.00541 0.00551 Eigenvalues --- 0.00845 0.00869 0.01077 0.01351 0.01684 Eigenvalues --- 0.01933 0.02014 0.02026 0.02137 0.02598 Eigenvalues --- 0.02648 0.02688 0.03138 0.03429 0.03627 Eigenvalues --- 0.03640 0.03704 0.03870 0.04419 0.04520 Eigenvalues --- 0.04744 0.04833 0.04929 0.04960 0.04965 Eigenvalues --- 0.04975 0.05004 0.05294 0.05675 0.06391 Eigenvalues --- 0.06829 0.07106 0.08167 0.08181 0.08268 Eigenvalues --- 0.08333 0.08372 0.08471 0.08503 0.08545 Eigenvalues --- 0.08579 0.08908 0.09308 0.10510 0.11272 Eigenvalues --- 0.12115 0.12237 0.12269 0.12281 0.12342 Eigenvalues --- 0.12350 0.13382 0.13474 0.14269 0.15677 Eigenvalues --- 0.15942 0.15991 0.16036 0.16125 0.17098 Eigenvalues --- 0.18869 0.20003 0.20297 0.21924 0.21930 Eigenvalues --- 0.21939 0.21946 0.23000 0.23164 0.29603 Eigenvalues --- 0.29905 0.29997 0.30327 0.30416 0.30575 Eigenvalues --- 0.30635 0.30673 0.30766 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 0.34810 0.35476 Eigenvalues --- 0.36482 0.36489 0.36492 0.36847 0.40434 Eigenvalues --- 0.41960 0.44957 0.83762 5.101581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 78.01 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.03972272 RMS(Int)= 0.00060836 Iteration 2 RMS(Cart)= 0.00151005 RMS(Int)= 0.00020698 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00020698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12413 -0.00003 0.00000 -0.00002 -0.00002 2.12410 R2 2.12543 0.00002 0.00000 0.00003 0.00003 2.12547 R3 2.87047 -0.00024 0.00000 -0.00136 -0.00138 2.86910 R4 2.88932 -0.01359 0.00000 -0.03306 -0.03289 2.85643 R5 2.12063 0.00002 0.00000 0.00002 0.00002 2.12065 R6 2.12121 0.00000 0.00000 -0.00001 -0.00001 2.12120 R7 2.87326 0.00040 0.00000 0.00068 0.00070 2.87396 R8 2.12097 0.00001 0.00000 0.00000 0.00000 2.12096 R9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 R10 2.87408 0.00088 0.00000 0.00149 0.00124 2.87532 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12540 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87164 0.00046 0.00000 0.00110 0.00110 2.87274 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11986 0.00004 0.00000 0.00001 0.00001 2.11987 R16 2.88428 0.00100 0.00000 0.00225 0.00202 2.88630 R17 2.11919 0.00001 0.00000 0.00000 0.00000 2.11919 R18 2.12024 -0.00004 0.00000 -0.00002 -0.00002 2.12023 R19 2.87572 0.00025 0.00000 0.00168 0.00173 2.87745 R20 2.12529 0.00001 0.00000 0.00001 0.00001 2.12529 R21 2.11980 0.00002 0.00000 0.00001 0.00001 2.11980 R22 2.87545 0.00101 0.00000 0.00194 0.00170 2.87715 R23 2.11959 0.00000 0.00000 0.00001 0.00001 2.11960 R24 2.12108 -0.00002 0.00000 -0.00001 -0.00001 2.12107 R25 2.87946 0.00011 0.00000 0.00157 0.00162 2.88109 R26 2.12065 0.00000 0.00000 0.00000 0.00000 2.12066 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87505 -0.00020 0.00000 -0.00048 -0.00048 2.87457 R29 2.12544 -0.00001 0.00000 -0.00002 -0.00002 2.12542 R30 2.12391 0.00002 0.00000 0.00001 0.00001 2.12392 R31 2.78901 0.00135 0.00000 0.00179 0.00195 2.79096 R32 2.63828 -0.00984 0.00000 -0.00095 -0.00089 2.63739 R33 2.71128 -0.03943 0.00000 -0.00719 -0.00740 2.70388 R34 2.83098 -0.01043 0.00000 0.00442 0.00458 2.83556 R35 2.03223 -0.00010 0.00000 -0.00053 -0.00053 2.03171 R36 2.76586 0.02161 0.00000 0.00503 0.00504 2.77089 R37 2.03276 -0.00062 0.00000 -0.00058 -0.00058 2.03218 R38 2.79965 -0.00917 0.00000 -0.02402 -0.02382 2.77584 R39 2.02904 -0.00112 0.00000 0.00063 0.00063 2.02967 R40 2.85982 -0.04328 0.00000 -0.00087 -0.00077 2.85904 R41 2.02949 0.00011 0.00000 0.00028 0.00028 2.02976 A1 1.88724 -0.00021 0.00000 0.00357 0.00353 1.89077 A2 1.90352 0.00051 0.00000 0.00006 -0.00010 1.90343 A3 1.94079 0.00016 0.00000 -0.00095 -0.00071 1.94008 A4 1.94558 0.00030 0.00000 0.01017 0.01046 1.95604 A5 1.54576 0.00109 0.00000 0.01043 0.01038 1.55614 A6 2.19593 -0.00163 0.00000 -0.01739 -0.01788 2.17805 A7 1.88290 0.00116 0.00000 -0.00275 -0.00308 1.87983 A8 1.91742 0.00007 0.00000 0.00623 0.00656 1.92398 A9 1.94601 -0.00202 0.00000 -0.00849 -0.00858 1.93743 A10 1.87751 -0.00031 0.00000 0.00134 0.00133 1.87884 A11 1.89228 -0.00020 0.00000 -0.00339 -0.00309 1.88918 A12 1.94517 0.00135 0.00000 0.00694 0.00666 1.95183 A13 1.90304 -0.00005 0.00000 -0.00161 -0.00167 1.90137 A14 1.92218 0.00081 0.00000 0.00236 0.00209 1.92428 A15 1.94279 -0.00130 0.00000 -0.00241 -0.00188 1.94090 A16 1.87322 -0.00020 0.00000 0.00057 0.00066 1.87388 A17 1.89763 0.00095 0.00000 -0.00223 -0.00268 1.89495 A18 1.92337 -0.00016 0.00000 0.00331 0.00343 1.92680 A19 1.89533 0.00003 0.00000 -0.00041 -0.00049 1.89483 A20 1.90488 -0.00124 0.00000 -0.00106 -0.00065 1.90423 A21 1.98336 0.00203 0.00000 0.00334 0.00281 1.98617 A22 1.86271 0.00031 0.00000 -0.00069 -0.00077 1.86193 A23 1.90652 -0.00100 0.00000 -0.00102 -0.00077 1.90575 A24 1.90720 -0.00023 0.00000 -0.00040 -0.00034 1.90686 A25 1.89075 0.00034 0.00000 -0.00290 -0.00299 1.88776 A26 1.93008 -0.00008 0.00000 0.00168 0.00179 1.93187 A27 1.97220 -0.00044 0.00000 0.00260 0.00256 1.97475 A28 1.86188 -0.00008 0.00000 -0.00069 -0.00070 1.86118 A29 1.89418 -0.00050 0.00000 -0.00213 -0.00187 1.89231 A30 1.91102 0.00076 0.00000 0.00113 0.00089 1.91191 A31 1.89009 -0.00073 0.00000 -0.00233 -0.00201 1.88809 A32 1.91326 -0.00090 0.00000 0.00029 0.00046 1.91372 A33 1.97517 0.00270 0.00000 0.00464 0.00380 1.97897 A34 1.86021 0.00042 0.00000 -0.00115 -0.00128 1.85893 A35 1.89077 -0.00062 0.00000 -0.00294 -0.00280 1.88797 A36 1.93020 -0.00099 0.00000 0.00102 0.00137 1.93157 A37 1.91141 0.00023 0.00000 0.00023 0.00016 1.91157 A38 1.90183 0.00035 0.00000 -0.00129 -0.00143 1.90040 A39 1.98014 -0.00095 0.00000 0.00207 0.00242 1.98256 A40 1.86485 -0.00015 0.00000 -0.00023 -0.00018 1.86467 A41 1.90226 0.00022 0.00000 0.00018 0.00000 1.90226 A42 1.89984 0.00034 0.00000 -0.00111 -0.00113 1.89871 A43 1.91112 0.00011 0.00000 0.00181 0.00191 1.91304 A44 1.90110 -0.00030 0.00000 -0.00204 -0.00209 1.89901 A45 1.96276 0.00029 0.00000 0.00029 0.00020 1.96296 A46 1.86887 0.00005 0.00000 -0.00011 -0.00012 1.86874 A47 1.91341 -0.00005 0.00000 0.00054 0.00053 1.91393 A48 1.90417 -0.00012 0.00000 -0.00054 -0.00048 1.90369 A49 1.90514 0.00006 0.00000 -0.00309 -0.00300 1.90215 A50 1.92678 0.00060 0.00000 0.00491 0.00479 1.93157 A51 1.95567 -0.00113 0.00000 -0.00440 -0.00440 1.95127 A52 1.87617 -0.00017 0.00000 0.00072 0.00073 1.87690 A53 1.89543 0.00010 0.00000 -0.00298 -0.00308 1.89234 A54 1.90270 0.00056 0.00000 0.00491 0.00499 1.90769 A55 1.92675 0.00065 0.00000 0.00350 0.00356 1.93032 A56 1.89806 0.00155 0.00000 0.00244 0.00223 1.90029 A57 1.88831 -0.00390 0.00000 -0.01415 -0.01395 1.87437 A58 1.88094 -0.00054 0.00000 0.00246 0.00248 1.88342 A59 1.94788 0.00151 0.00000 0.00554 0.00535 1.95323 A60 1.92153 0.00081 0.00000 0.00035 0.00040 1.92193 A61 2.13618 0.00507 0.00000 0.00074 0.00100 2.13718 A62 2.14238 0.00488 0.00000 0.00195 0.00196 2.14434 A63 1.96726 -0.01072 0.00000 -0.00168 -0.00198 1.96528 A64 2.05551 -0.00331 0.00000 -0.00641 -0.00644 2.04907 A65 2.11235 0.00331 0.00000 0.00788 0.00787 2.12022 A66 2.11127 -0.00022 0.00000 -0.00099 -0.00096 2.11031 A67 2.07373 -0.00273 0.00000 -0.00697 -0.00697 2.06676 A68 2.10824 0.00323 0.00000 0.00562 0.00555 2.11380 A69 2.10079 -0.00055 0.00000 0.00093 0.00088 2.10167 A70 2.07525 0.01484 0.00000 -0.00015 -0.00008 2.07517 A71 2.14134 -0.01302 0.00000 -0.00583 -0.00586 2.13549 A72 2.06434 -0.00217 0.00000 0.00618 0.00613 2.07047 A73 2.09340 0.01520 0.00000 0.00063 0.00085 2.09425 A74 2.08325 -0.00652 0.00000 0.00068 0.00056 2.08381 A75 2.10647 -0.00859 0.00000 -0.00123 -0.00135 2.10512 A76 1.86699 0.01916 0.00000 0.05110 0.05100 1.91799 A77 1.99750 0.00263 0.00000 0.03077 0.03026 2.02776 A78 1.55168 -0.03210 0.00000 -0.01438 -0.01510 1.53658 D1 2.82018 0.00021 0.00000 -0.02666 -0.02655 2.79364 D2 0.77830 -0.00011 0.00000 -0.03009 -0.02997 0.74833 D3 -1.38707 -0.00048 0.00000 -0.03752 -0.03718 -1.42426 D4 0.73758 -0.00005 0.00000 -0.03741 -0.03741 0.70017 D5 -1.30430 -0.00037 0.00000 -0.04084 -0.04083 -1.34513 D6 2.81351 -0.00074 0.00000 -0.04827 -0.04804 2.76547 D7 -1.08664 -0.00082 0.00000 -0.04999 -0.04960 -1.13624 D8 -3.12852 -0.00115 0.00000 -0.05342 -0.05302 3.10164 D9 0.98929 -0.00152 0.00000 -0.06085 -0.06023 0.92906 D10 1.07077 0.01299 0.00000 0.04226 0.04197 1.11274 D11 2.75862 -0.01371 0.00000 0.06195 0.06272 2.82134 D12 2.97170 0.01322 0.00000 0.05020 0.04988 3.02158 D13 -1.62363 -0.01348 0.00000 0.06989 0.07063 -1.55300 D14 -1.29230 0.01394 0.00000 0.06583 0.06541 -1.22689 D15 0.39555 -0.01276 0.00000 0.08552 0.08616 0.48171 D16 0.57310 -0.00056 0.00000 0.01980 0.02006 0.59316 D17 2.62421 -0.00037 0.00000 0.02091 0.02108 2.64529 D18 -1.52034 -0.00089 0.00000 0.02511 0.02562 -1.49471 D19 2.64344 -0.00046 0.00000 0.00923 0.00935 2.65279 D20 -1.58864 -0.00027 0.00000 0.01034 0.01037 -1.57827 D21 0.55000 -0.00079 0.00000 0.01455 0.01491 0.56491 D22 -1.57653 -0.00016 0.00000 0.01284 0.01297 -1.56356 D23 0.47458 0.00003 0.00000 0.01395 0.01399 0.48857 D24 2.61322 -0.00050 0.00000 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0.00000 -0.01328 -0.01297 1.45693 D43 -2.65628 0.00025 0.00000 0.01674 0.01670 -2.63958 D44 -0.63325 -0.00015 0.00000 0.01423 0.01432 -0.61894 D45 1.53039 -0.00018 0.00000 0.01911 0.01921 1.54960 D46 -0.55887 0.00005 0.00000 0.01328 0.01328 -0.54559 D47 1.46416 -0.00034 0.00000 0.01076 0.01089 1.47505 D48 -2.65538 -0.00037 0.00000 0.01565 0.01578 -2.63960 D49 1.46721 0.00010 0.00000 0.01188 0.01189 1.47910 D50 -2.79294 -0.00030 0.00000 0.00936 0.00950 -2.78344 D51 -0.62930 -0.00033 0.00000 0.01425 0.01439 -0.61491 D52 -0.59510 0.00004 0.00000 -0.00640 -0.00631 -0.60141 D53 1.43907 0.00018 0.00000 -0.00728 -0.00725 1.43182 D54 -2.72464 0.00024 0.00000 -0.00824 -0.00810 -2.73275 D55 -2.69122 -0.00032 0.00000 -0.00438 -0.00426 -2.69548 D56 -0.65706 -0.00018 0.00000 -0.00526 -0.00519 -0.66225 D57 1.46242 -0.00012 0.00000 -0.00621 -0.00605 1.45637 D58 1.55925 0.00009 0.00000 -0.00184 -0.00185 1.55740 D59 -2.68977 0.00023 0.00000 -0.00272 -0.00278 -2.69256 D60 -0.57030 0.00029 0.00000 -0.00368 -0.00364 -0.57394 D61 -1.15235 -0.00004 0.00000 0.00525 0.00527 -1.14707 D62 0.88606 -0.00009 0.00000 0.00498 0.00501 0.89107 D63 2.99908 -0.00026 0.00000 0.00308 0.00310 3.00218 D64 2.99621 0.00015 0.00000 0.00341 0.00341 2.99963 D65 -1.24856 0.00010 0.00000 0.00314 0.00315 -1.24541 D66 0.86446 -0.00007 0.00000 0.00123 0.00124 0.86569 D67 0.96824 0.00002 0.00000 0.00419 0.00425 0.97249 D68 3.00665 -0.00003 0.00000 0.00392 0.00398 3.01064 D69 -1.16351 -0.00019 0.00000 0.00202 0.00207 -1.16144 D70 0.50216 0.00012 0.00000 0.01723 0.01733 0.51949 D71 2.56081 0.00031 0.00000 0.01913 0.01923 2.58004 D72 -1.59805 0.00068 0.00000 0.02585 0.02596 -1.57208 D73 -1.62830 -0.00019 0.00000 0.01433 0.01437 -1.61393 D74 0.43034 0.00000 0.00000 0.01624 0.01627 0.44661 D75 2.55467 0.00037 0.00000 0.02295 0.02300 2.57768 D76 2.61342 -0.00015 0.00000 0.01447 0.01450 2.62792 D77 -1.61112 0.00003 0.00000 0.01638 0.01640 -1.59472 D78 0.51321 0.00040 0.00000 0.02309 0.02313 0.53634 D79 2.94513 -0.00085 0.00000 -0.03787 -0.03772 2.90741 D80 -1.27789 -0.00019 0.00000 -0.03137 -0.03125 -1.30915 D81 0.80901 -0.00059 0.00000 -0.03772 -0.03750 0.77150 D82 0.83928 -0.00028 0.00000 -0.02923 -0.02919 0.81009 D83 2.89944 0.00037 0.00000 -0.02274 -0.02273 2.87672 D84 -1.29684 -0.00002 0.00000 -0.02909 -0.02898 -1.32582 D85 -1.19998 -0.00044 0.00000 -0.03114 -0.03109 -1.23107 D86 0.86018 0.00021 0.00000 -0.02465 -0.02463 0.83555 D87 2.94708 -0.00018 0.00000 -0.03100 -0.03088 2.91620 D88 1.11300 -0.00328 0.00000 -0.00392 -0.00381 1.10919 D89 -1.71704 0.00168 0.00000 -0.00771 -0.00751 -1.72454 D90 -1.01015 -0.00243 0.00000 -0.00232 -0.00228 -1.01243 D91 2.44299 0.00253 0.00000 -0.00611 -0.00598 2.43702 D92 -3.09813 -0.00326 0.00000 -0.00922 -0.00915 -3.10727 D93 0.35502 0.00170 0.00000 -0.01301 -0.01284 0.34217 D94 -2.97457 -0.00200 0.00000 -0.01558 -0.01574 -2.99032 D95 0.07135 -0.00458 0.00000 -0.00999 -0.01013 0.06122 D96 -0.11625 -0.00426 0.00000 -0.01159 -0.01180 -0.12804 D97 2.92968 -0.00684 0.00000 -0.00599 -0.00618 2.92349 D98 3.03240 0.00330 0.00000 0.01848 0.01851 3.05091 D99 -0.07810 0.00528 0.00000 0.03418 0.03431 -0.04379 D100 0.17523 0.00555 0.00000 0.01470 0.01473 0.18996 D101 -2.93527 0.00753 0.00000 0.03040 0.03053 -2.90474 D102 -0.70308 -0.01412 0.00000 -0.01442 -0.01464 -0.71772 D103 2.51189 -0.00835 0.00000 -0.01806 -0.01820 2.49369 D104 2.53412 -0.01175 0.00000 -0.02053 -0.02073 2.51339 D105 -0.53409 -0.00598 0.00000 -0.02417 -0.02429 -0.55839 D106 0.55557 0.01603 0.00000 -0.00174 -0.00142 0.55415 D107 -2.57322 0.00835 0.00000 -0.00960 -0.00955 -2.58277 D108 -2.61698 0.01413 0.00000 -0.01728 -0.01702 -2.63400 D109 0.53742 0.00645 0.00000 -0.02515 -0.02515 0.51226 D110 -3.09288 0.00721 0.00000 0.05553 0.05528 -3.03760 D111 1.17838 0.01263 0.00000 0.02159 0.02167 1.20004 D112 -0.02141 0.00120 0.00000 0.05852 0.05821 0.03680 D113 -2.03334 0.00661 0.00000 0.02457 0.02460 -2.00874 D114 -2.99690 -0.01598 0.00000 -0.06887 -0.06911 -3.06600 D115 -1.10881 -0.00960 0.00000 -0.01517 -0.01539 -1.12420 D116 0.13172 -0.00818 0.00000 -0.06088 -0.06086 0.07086 D117 2.01981 -0.00180 0.00000 -0.00718 -0.00715 2.01266 Item Value Threshold Converged? Maximum Force 0.043284 0.000450 NO RMS Force 0.006448 0.000300 NO Maximum Displacement 0.198228 0.001800 NO RMS Displacement 0.039741 0.001200 NO Predicted change in Energy=-5.511299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:29:15 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 -0.483748 1.552638 1.790897 2 1 0 -0.722986 0.470737 1.601972 3 1 0 -1.263231 1.971303 2.485291 4 6 0 -0.445432 2.290808 0.464717 5 1 0 -0.575035 3.384685 0.679108 6 1 0 -1.302100 1.967410 -0.184531 7 6 0 0.894233 2.097012 -0.228592 8 1 0 1.277447 1.067289 0.000585 9 1 0 0.769566 2.167913 -1.340968 10 6 0 1.917051 3.113801 0.256283 11 1 0 1.882533 3.148572 1.379931 12 1 0 1.621726 4.133399 -0.106663 13 6 0 3.338860 2.814827 -0.190982 14 1 0 3.483656 3.254355 -1.212564 15 1 0 3.498428 1.709008 -0.291531 16 6 0 4.397262 3.401132 0.741155 17 1 0 5.317010 3.614343 0.136007 18 1 0 4.042941 4.387720 1.141068 19 6 0 4.783969 2.467161 1.879886 20 1 0 3.883383 1.876585 2.203953 21 1 0 5.538780 1.727983 1.502786 22 6 0 5.364974 3.187967 3.088581 23 1 0 6.344514 3.658728 2.811144 24 1 0 4.670916 4.019899 3.381842 25 6 0 5.561794 2.259430 4.281686 26 1 0 5.764548 1.221304 3.906822 27 1 0 6.449424 2.578749 4.890109 28 6 0 4.330129 2.216569 5.173362 29 1 0 4.395624 1.358590 5.897647 30 1 0 4.278937 3.168446 5.768791 31 6 0 3.150503 2.104789 4.291743 32 6 0 2.933795 0.999749 3.467268 33 6 0 2.344119 3.229226 3.927507 34 6 0 1.811907 1.088057 2.474740 35 1 0 3.594040 0.151332 3.480481 36 6 0 1.265119 3.028376 2.955171 37 1 0 2.547285 4.209341 4.320633 38 6 0 0.543049 1.700447 2.890284 39 1 0 1.880510 0.663681 1.490468 40 1 0 0.998331 3.829116 2.290839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124027 0.000000 3 H 1.124748 1.823134 0.000000 4 C 1.518261 2.164034 2.203088 0.000000 5 H 2.144949 3.060174 2.394485 1.122198 0.000000 6 H 2.178084 2.401457 2.670107 1.122492 1.811951 7 C 2.504697 2.934473 3.469238 1.520834 2.154244 8 H 2.557848 2.630978 3.666886 2.163500 3.043421 9 H 3.428985 3.710663 4.337186 2.179868 2.714626 10 C 3.249016 3.970701 4.048206 2.510397 2.542175 11 H 2.883606 3.742838 3.536045 2.644390 2.566425 12 H 3.833286 4.672494 4.440255 2.827501 2.450259 13 C 4.487014 5.020761 5.390103 3.876262 4.049737 14 H 5.258984 5.776329 6.152503 4.379433 4.479775 15 H 4.496518 4.789468 5.518417 4.057639 4.510336 16 C 5.323828 5.961976 6.093242 4.976035 4.972711 17 H 6.374800 6.965118 7.177624 5.921616 5.921477 18 H 5.380602 6.186214 5.983433 4.999999 4.748177 19 C 5.347253 5.864256 6.097624 5.420373 5.568002 20 H 4.398567 4.853599 5.155169 4.683499 4.947425 21 H 6.031964 6.387505 6.876909 6.099602 6.387631 22 C 6.210140 6.830564 6.765895 6.438197 6.413109 23 H 7.218149 7.846970 7.799447 7.313022 7.245746 24 H 5.932035 6.697661 6.341502 6.138110 5.935340 25 C 6.576638 7.062489 7.063358 7.117374 7.204543 26 H 6.605159 6.925589 7.209225 7.180235 7.435635 27 H 7.663347 8.166947 8.101678 8.197929 8.229525 28 C 5.920750 6.429364 6.210600 6.706924 6.754513 29 H 6.380543 6.741015 6.636433 7.336320 7.486365 30 H 6.412304 7.046931 6.552110 7.157032 7.036524 31 C 4.445996 4.990883 4.770968 5.254663 5.344988 32 C 3.846492 4.138989 4.418509 4.701204 5.076775 33 C 3.920827 4.735452 4.083544 4.544572 4.370094 34 C 2.439981 2.751089 3.199486 3.253057 3.767796 35 H 4.631059 4.718848 5.281646 5.476269 5.973563 36 C 2.567464 3.510730 2.780422 3.110041 2.948489 37 H 4.758654 5.662415 4.785115 5.244541 4.867200 38 C 1.511560 2.185127 1.870837 2.684957 2.996009 39 H 2.543661 2.613016 3.547204 3.018230 3.753914 40 H 2.762038 3.836168 2.933248 2.790263 2.295795 6 7 8 9 10 6 H 0.000000 7 C 2.200594 0.000000 8 H 2.738347 1.122366 0.000000 9 H 2.381039 1.121584 1.808060 0.000000 10 C 3.445499 1.521552 2.159326 2.182347 0.000000 11 H 3.739594 2.160986 2.569137 3.098980 1.124715 12 H 3.639551 2.165868 3.087242 2.472412 1.121841 13 C 4.717697 2.548112 2.709246 2.888293 1.520188 14 H 5.061278 3.002125 3.335019 2.926282 2.152096 15 H 4.808667 2.633693 2.330213 2.959493 2.185015 16 C 5.949384 3.861651 3.965919 4.360761 2.543443 17 H 6.828451 4.690009 4.777436 4.995284 3.438710 18 H 6.015361 4.127671 4.469220 4.669371 2.631562 19 C 6.446069 4.439903 4.217477 5.155471 3.357596 20 H 5.709845 3.860166 3.507235 4.727282 3.031597 21 H 7.049964 4.970479 4.566408 5.570087 4.073227 22 C 7.526812 5.672861 5.544446 6.463683 4.462688 23 H 8.384827 6.433080 6.347438 7.109333 5.140689 24 H 7.253181 5.567411 5.627294 6.399634 4.263086 25 C 8.194230 6.492697 6.172897 7.388374 5.497087 26 H 8.199594 6.448913 5.951175 7.306519 5.631271 27 H 9.285032 7.569235 7.276078 8.441321 6.503924 28 C 7.777602 6.403185 6.115336 7.424047 5.550282 29 H 8.356291 7.094773 6.677067 8.136390 6.406955 30 H 8.248181 6.969418 6.833447 7.991584 5.997435 31 C 6.315186 5.052152 4.795705 6.115577 4.338715 32 C 5.675809 4.361557 3.842648 5.400707 3.976608 33 C 5.638789 4.545023 4.607871 5.600217 3.697782 34 C 4.188319 3.027891 2.531309 4.100268 3.006035 35 H 6.379862 4.983157 4.279633 5.940591 4.688706 36 C 4.192134 3.337865 3.546209 4.409397 2.777824 37 H 6.335654 5.281094 5.490701 6.275463 4.256329 38 C 3.595877 3.163539 3.048047 4.263019 3.289895 39 H 3.825484 2.445884 1.657207 3.393220 2.743653 40 H 3.858159 3.059175 3.598731 4.000244 2.344172 11 12 13 14 15 11 H 0.000000 12 H 1.802183 0.000000 13 C 2.167958 2.166631 0.000000 14 H 3.048904 2.337203 1.121508 0.000000 15 H 2.734455 3.071457 1.121787 1.799060 0.000000 16 C 2.606853 2.993093 1.527366 2.161766 2.176608 17 H 3.682380 3.739442 2.158524 2.304218 2.668395 18 H 2.501981 2.735652 2.178090 2.671497 3.086151 19 C 3.022021 4.089316 2.549060 3.445829 2.634855 20 H 2.510054 3.943000 2.629166 3.705485 2.530555 21 H 3.924450 4.870283 2.981564 3.731818 2.717162 22 C 3.879232 5.011520 3.872971 4.695062 4.134788 23 H 4.713588 5.571681 4.331153 4.953610 4.639850 24 H 3.541460 4.634663 3.998955 4.806684 4.495399 25 C 4.769458 6.188174 5.025401 5.957794 5.047252 26 H 5.016930 6.461527 5.021481 5.961868 4.795761 27 H 5.788139 7.119784 5.962284 6.818712 6.026128 28 C 4.609716 6.236052 5.487870 6.524842 5.551072 29 H 5.470779 7.172573 6.348919 7.414897 6.263679 30 H 5.000524 6.520188 6.043813 7.027031 6.282248 31 C 3.343035 5.079212 4.542517 5.632929 4.613469 32 C 3.174834 4.930950 4.103825 5.223641 3.866579 33 C 2.590311 4.196892 4.257133 5.264931 4.630741 34 C 2.334377 3.996738 3.524116 4.591710 3.298816 35 H 4.040423 5.710909 4.543013 5.627220 4.082104 36 C 1.696180 3.274610 3.774160 4.726837 4.155655 37 H 3.196068 4.523646 4.788103 5.692543 5.331827 38 C 2.484441 4.008053 4.307273 5.281587 4.342612 39 H 2.487349 3.828412 3.095398 4.072843 2.624097 40 H 1.440384 2.495842 3.558974 4.333708 4.173005 16 17 18 19 20 16 C 0.000000 17 H 1.121427 0.000000 18 H 1.121975 1.797640 0.000000 19 C 1.522680 2.154362 2.187127 0.000000 20 H 2.174418 3.058020 2.731480 1.124657 0.000000 21 H 2.163925 2.340004 3.072876 1.121752 1.803900 22 C 2.548003 2.983586 2.641966 1.522522 2.167350 23 H 2.853595 2.866023 2.935612 2.173103 3.098690 24 H 2.725984 3.334270 2.355995 2.163250 2.569325 25 C 3.898074 4.368336 4.086565 2.533141 2.698260 26 H 4.079531 4.488426 4.543073 2.573356 2.620675 27 H 4.701224 4.995628 4.808206 3.442039 3.780613 28 C 4.588263 5.320023 4.588656 3.334029 3.022013 29 H 5.546295 6.255706 5.650226 4.185945 3.764849 30 H 5.034408 5.744969 4.791465 3.983771 3.812274 31 C 3.980150 4.923683 3.991864 2.935401 2.224424 32 C 3.916641 4.859333 4.256731 2.845387 1.807353 33 C 3.794441 4.833411 3.462996 3.275112 2.677613 34 C 3.878104 4.912997 4.200472 3.330005 2.232961 35 H 4.325538 5.113372 4.860180 3.056288 2.165581 36 C 3.853717 4.970801 3.585398 3.722030 2.957407 37 H 4.109535 5.053364 3.518301 3.741015 3.421585 38 C 4.729275 5.834358 4.746623 4.426528 3.414660 39 H 3.793303 4.727632 4.320492 3.440096 2.447795 40 H 3.759977 4.831192 3.302070 4.044115 3.484746 21 22 23 24 25 21 H 0.000000 22 C 2.162524 0.000000 23 H 2.467546 1.121644 0.000000 24 H 3.088191 1.122422 1.804736 0.000000 25 C 2.829355 1.524605 2.175587 2.168556 0.000000 26 H 2.467202 2.167243 2.734577 3.050209 1.122202 27 H 3.609299 2.189219 2.345092 2.741327 1.122511 28 C 3.895213 2.522069 3.423105 2.564698 1.521159 29 H 4.556101 3.489572 4.314546 3.672550 2.186960 30 H 4.675568 2.891951 3.640695 2.564399 2.164143 31 C 3.691089 2.743130 3.848196 2.609066 2.416266 32 C 3.342973 3.292771 4.374206 3.485139 3.025964 33 C 4.282389 3.135453 4.175392 2.517319 3.379258 34 C 3.904329 4.172614 5.221690 4.194337 4.324213 35 H 3.190473 3.537082 4.507211 4.016865 2.993002 36 C 4.697299 4.105128 5.120385 3.572760 4.562054 37 H 4.800670 3.240452 4.123188 2.329597 3.590395 38 C 5.184904 5.050049 6.123571 4.760333 5.237964 39 H 3.809965 4.589933 5.535506 4.756875 4.887655 40 H 5.064727 4.484979 5.374144 3.835957 5.220401 26 27 28 29 30 26 H 0.000000 27 H 1.810682 0.000000 28 C 2.156905 2.168598 0.000000 29 H 2.419955 2.592684 1.124725 0.000000 30 H 3.076578 2.414713 1.123932 1.818185 0.000000 31 C 2.786027 3.386083 1.476910 2.164732 2.141587 32 C 2.873232 4.108207 2.518165 2.858750 3.436518 33 C 3.966297 4.266527 2.553794 3.404321 2.671617 34 C 4.206184 5.437162 3.859733 4.297101 4.611401 35 H 2.457175 4.004076 2.769996 2.818280 3.848171 36 C 4.941256 5.551861 3.869584 4.609383 4.125430 37 H 4.410259 4.267297 2.806567 3.745679 2.485808 38 C 5.341065 6.297299 4.452055 4.899330 4.939400 39 H 4.608195 6.008330 4.687836 5.121711 5.507299 40 H 5.668237 6.167174 4.691495 5.536620 4.826490 31 32 33 34 35 31 C 0.000000 32 C 1.395649 0.000000 33 C 1.430832 2.351618 0.000000 34 C 2.475294 1.500514 2.641663 0.000000 35 H 2.161219 1.075133 3.351950 2.250548 0.000000 36 C 2.488797 2.676200 1.466294 2.072348 3.738610 37 H 2.189485 3.343516 1.075383 3.700069 4.274223 38 C 2.987707 2.557255 2.580087 1.468910 3.472267 39 H 3.396589 2.264970 3.568769 1.074055 2.675601 40 H 3.407164 3.624269 2.202202 2.865158 4.656077 36 37 38 39 40 36 C 0.000000 37 H 2.214297 0.000000 38 C 1.512941 3.515310 0.000000 39 H 2.848832 4.585425 2.196172 0.000000 40 H 1.074103 2.581451 2.257841 3.382131 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): 0.8793143 0.4468076 0.3387650 Leave Link 202 at Tue Nov 17 19:29:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 19:29:16 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= 567.556189431 ECS= 6.409237789 EG= 0.739346300 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 574.704773520 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.1446250287 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:29:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:29:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:29:17 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 Tue Nov 17 19:29:17 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= 0.195616317660097 DIIS: error= 4.99D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.195616317660097 IErMin= 1 ErrMin= 4.99D-03 ErrMax= 4.99D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.99D-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=8.56D-04 MaxDP=1.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.190155461790027 Delta-E= -0.005460855870 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.190155461790027 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: -0.525D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=5.95D-04 MaxDP=8.86D-03 DE=-5.46D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.188854598199669 Delta-E= -0.001300863590 Rises=F Damp=F DIIS: error= 4.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.188854598199669 IErMin= 3 ErrMin= 4.21D-04 ErrMax= 4.21D-04 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03 Coeff-Com: 0.186D+00-0.684D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D+00-0.681D+00 0.150D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=3.21D-03 DE=-1.30D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.188763984311777 Delta-E= -0.000090613888 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.188763984311777 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 EMaxC= 1.00D-01 BMatC= 9.15D-07 BMatP= 1.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.408D-01 0.167D+00-0.524D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.408D-01 0.167D+00-0.523D+00 0.140D+01 Gap= 0.263 Goal= None Shift= 0.000 RMSDP=6.62D-05 MaxDP=1.12D-03 DE=-9.06D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.188752592747051 Delta-E= -0.000011391565 Rises=F Damp=F DIIS: error= 5.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.188752592747051 IErMin= 5 ErrMin= 5.02D-05 ErrMax= 5.02D-05 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 9.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-01 0.576D-01-0.675D-01-0.522D+00 0.155D+01 Coeff: -0.171D-01 0.576D-01-0.675D-01-0.522D+00 0.155D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=7.93D-04 DE=-1.14D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.188747066390533 Delta-E= -0.000005526357 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.188747066390533 IErMin= 6 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 3.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-02-0.356D-01 0.841D-01 0.171D-01-0.801D+00 0.173D+01 Coeff: 0.926D-02-0.356D-01 0.841D-01 0.171D-01-0.801D+00 0.173D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.43D-05 MaxDP=5.67D-04 DE=-5.53D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.188744165055141 Delta-E= -0.000002901335 Rises=F Damp=F DIIS: error= 2.67D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.188744165055141 IErMin= 7 ErrMin= 2.67D-05 ErrMax= 2.67D-05 EMaxC= 1.00D-01 BMatC= 6.34D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.649D-02-0.175D-01 0.827D-01-0.127D+00-0.638D+00 Coeff-Com: 0.169D+01 Coeff: -0.178D-02 0.649D-02-0.175D-01 0.827D-01-0.127D+00-0.638D+00 Coeff: 0.169D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=4.88D-04 DE=-2.90D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.188742740584416 Delta-E= -0.000001424471 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.188742740584416 IErMin= 8 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 6.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.109D-01-0.256D-01 0.525D-01-0.315D-02-0.199D+00 Coeff-Com: -0.203D+00 0.137D+01 Coeff: -0.298D-02 0.109D-01-0.256D-01 0.525D-01-0.315D-02-0.199D+00 Coeff: -0.203D+00 0.137D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=2.89D-04 DE=-1.42D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.188742303894742 Delta-E= -0.000000436690 Rises=F Damp=F DIIS: error= 6.77D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.188742303894742 IErMin= 9 ErrMin= 6.77D-06 ErrMax= 6.77D-06 EMaxC= 1.00D-01 BMatC= 7.38D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.107D-02-0.309D-02 0.933D-02 0.196D-03 0.252D-01 Coeff-Com: -0.210D+00-0.136D+00 0.131D+01 Coeff: -0.290D-03 0.107D-02-0.309D-02 0.933D-02 0.196D-03 0.252D-01 Coeff: -0.210D+00-0.136D+00 0.131D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.72D-04 DE=-4.37D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.188742197350166 Delta-E= -0.000000106545 Rises=F Damp=F DIIS: error= 2.96D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.188742197350166 IErMin=10 ErrMin= 2.96D-06 ErrMax= 2.96D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 7.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-03 0.197D-02-0.380D-02-0.164D-02 0.186D-01 0.531D-02 Coeff-Com: -0.441D-04-0.166D+00-0.677D-01 0.121D+01 Coeff: -0.562D-03 0.197D-02-0.380D-02-0.164D-02 0.186D-01 0.531D-02 Coeff: -0.441D-04-0.166D+00-0.677D-01 0.121D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.01D-06 MaxDP=5.82D-05 DE=-1.07D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.188742183124418 Delta-E= -0.000000014226 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.188742183124418 IErMin=11 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-04-0.399D-04 0.139D-03-0.150D-02 0.255D-02 0.342D-02 Coeff-Com: -0.163D-02 0.277D-01-0.714D-01-0.223D+00 0.126D+01 Coeff: 0.141D-04-0.399D-04 0.139D-03-0.150D-02 0.255D-02 0.342D-02 Coeff: -0.163D-02 0.277D-01-0.714D-01-0.223D+00 0.126D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=1.00D-05 DE=-1.42D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.188742181819748 Delta-E= -0.000000001305 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.188742181819748 IErMin=12 ErrMin= 4.08D-07 ErrMax= 4.08D-07 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-04-0.571D-04 0.162D-03 0.360D-04-0.968D-03 0.891D-03 Coeff-Com: 0.104D-02-0.733D-02 0.159D-01 0.396D-01-0.445D+00 0.140D+01 Coeff: 0.133D-04-0.571D-04 0.162D-03 0.360D-04-0.968D-03 0.891D-03 Coeff: 0.104D-02-0.733D-02 0.159D-01 0.396D-01-0.445D+00 0.140D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=4.93D-06 DE=-1.30D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.188742181671614 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.188742181671614 IErMin=13 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.496D-05 0.219D-04-0.614D-04-0.497D-04 0.509D-03-0.416D-03 Coeff-Com: -0.638D-03 0.245D-02-0.736D-02-0.130D-01 0.152D+00-0.690D+00 Coeff-Com: 0.156D+01 Coeff: -0.496D-05 0.219D-04-0.614D-04-0.497D-04 0.509D-03-0.416D-03 Coeff: -0.638D-03 0.245D-02-0.736D-02-0.130D-01 0.152D+00-0.690D+00 Coeff: 0.156D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.97D-06 DE=-1.48D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.188742181654447 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.188742181654447 IErMin=14 ErrMin= 3.81D-08 ErrMax= 3.81D-08 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.393D-05-0.141D-04 0.277D-04 0.131D-04-0.947D-04 0.984D-05 Coeff-Com: 0.749D-04-0.372D-03 0.129D-02 0.197D-02-0.256D-01 0.142D+00 Coeff-Com: -0.511D+00 0.139D+01 Coeff: 0.393D-05-0.141D-04 0.277D-04 0.131D-04-0.947D-04 0.984D-05 Coeff: 0.749D-04-0.372D-03 0.129D-02 0.197D-02-0.256D-01 0.142D+00 Coeff: -0.511D+00 0.139D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=5.64D-07 DE=-1.72D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.188742181651605 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.188742181651605 IErMin=15 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 1.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-06-0.196D-05 0.604D-05-0.250D-04 0.405D-04-0.677D-05 Coeff-Com: -0.223D-04 0.375D-04-0.118D-03-0.194D-03 0.332D-02-0.178D-01 Coeff-Com: 0.863D-01-0.514D+00 0.144D+01 Coeff: 0.492D-06-0.196D-05 0.604D-05-0.250D-04 0.405D-04-0.677D-05 Coeff: -0.223D-04 0.375D-04-0.118D-03-0.194D-03 0.332D-02-0.178D-01 Coeff: 0.863D-01-0.514D+00 0.144D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=9.90D-09 MaxDP=2.34D-07 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=9.90D-09 MaxDP=2.34D-07 DE=-2.84D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.188742181652 A.U. after 16 cycles Convg = 0.9900D-08 -V/T = 1.0013 KE=-1.438151009307D+02 PE=-1.120945015509D+03 EE= 6.028042335928D+02 Leave Link 502 at Tue Nov 17 19:29:17 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:29:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:29:18 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.2243339128 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:29:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.086D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:29:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:29:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.900988084023 Leave Link 401 at Tue Nov 17 19:29:19 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:29:21 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 -0.000514 CU -0.000553 UV -0.000603 TOTAL -230.556125 ITN= 1 MaxIt= 64 E= -230.5544549058 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5564282317 DE=-1.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5568332922 DE=-4.05D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5569280290 DE=-9.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5569578483 DE=-2.98D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5569653612 DE=-7.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5569692269 DE=-3.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5569699180 DE=-6.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5569696463 DE= 2.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5569691280 DE= 5.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5569685954 DE= 5.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5569681508 DE= 4.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5569678015 DE= 3.49D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5569675407 DE= 2.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5569673497 DE= 1.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5569672123 DE= 1.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5569671142 DE= 9.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5569670448 DE= 6.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5569669957 DE= 4.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5569669612 DE= 3.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5569669369 DE= 2.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5569669199 DE= 1.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5569669079 DE= 1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5569668995 DE= 8.42D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5952234071 ( 1) 0.8320215 ( 3)-0.2404466 ( 2) 0.1871152 ( 4) 0.1864153 ( 13)-0.1739636 ( 31)-0.1656803 ( 9)-0.1457404 ( 64) 0.1197511 ( 36) 0.0867149 ( 17) 0.0862263 ( 6)-0.0828615 ( 101)-0.0729108 ( 5)-0.0700944 ( 69)-0.0539108 ( 43)-0.0537926 ( 67) 0.0528406 ( 41) 0.0505055 ( 23) 0.0497031 ( 30)-0.0482006 ( 73) 0.0478926 ( 78)-0.0469145 ( 20) 0.0424623 ( 105)-0.0415995 ( 62)-0.0408361 ( 22) 0.0383103 ( 47)-0.0359536 ( 42)-0.0357049 ( 48)-0.0351406 ( 57)-0.0320969 ( 24) 0.0317573 ( 60)-0.0295458 ( 7)-0.0291437 ( 21)-0.0282854 ( 84) 0.0271120 ( 88) 0.0269976 ( 142)-0.0257553 ( 171) 0.0254870 ( 135) 0.0253729 ( 160) 0.0244947 ( 85) 0.0224702 ( 50)-0.0223818 ( 14)-0.0219739 ( 29)-0.0216860 ( 38)-0.0212552 ( 10)-0.0209942 ( 33) 0.0208386 ( 93) 0.0205416 ( 152) 0.0197665 ( 45) 0.0195958 ( 34)-0.0194692 ( ( 2) EIGENVALUE -230.5569668936 ( 4) 0.8306278 ( 6)-0.2253800 ( 20) 0.2041442 ( 1)-0.1728291 ( 47)-0.1464225 ( 5)-0.1427030 ( 22) 0.1095350 ( 7)-0.1092952 ( 24) 0.1078354 ( 37) 0.1068052 ( 13) 0.0944215 ( 21)-0.0825350 ( 137)-0.0780984 ( 58) 0.0766922 ( 2)-0.0747544 ( 113) 0.0690350 ( 70)-0.0688132 ( 71)-0.0674141 ( 3) 0.0671859 ( 106) 0.0641691 ( 19)-0.0569481 ( 31) 0.0494154 ( 76) 0.0483503 ( 45) 0.0461161 ( 9) 0.0439099 ( 26) 0.0417884 ( 17)-0.0404842 ( 99)-0.0358595 ( 49)-0.0351374 ( 36)-0.0345515 ( 64)-0.0308538 ( 39)-0.0306446 ( 72)-0.0304195 ( 166)-0.0301645 ( 107)-0.0295484 ( 52)-0.0292398 ( 28) 0.0279709 ( 125)-0.0270859 ( 154)-0.0266819 ( 66) 0.0250679 ( 103) 0.0250052 ( 32)-0.0246209 ( 56) 0.0245824 ( 108)-0.0241095 ( 63) 0.0233740 ( 149) 0.0223396 ( 30) 0.0218434 ( 25) 0.0213665 ( 102)-0.0203211 ( 173)-0.0200631 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190617D+01 2 -0.845949D-02 0.102850D+01 3 -0.868453D-02 -0.113858D+00 0.178123D+01 4 -0.635326D-01 0.430400D+00 -0.313510D+00 0.987407D+00 5 -0.402315D-01 -0.303530D+00 0.260436D+00 0.700125D-01 0.194173D+00 6 -0.268339D-02 0.508613D-01 0.649684D-01 -0.229657D-01 0.472262D-02 6 6 0.102524D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192910D+01 2 0.845948D-02 0.177393D+01 3 0.868451D-02 0.113858D+00 0.174571D+01 4 0.635326D-01 -0.430400D+00 0.313510D+00 0.292679D+00 5 0.402316D-01 0.303530D+00 -0.260435D+00 -0.700125D-01 0.182362D+00 6 0.268331D-02 -0.508613D-01 -0.649684D-01 0.229657D-01 -0.472259D-02 6 6 0.762183D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191764D+01 2 -0.533019D-08 0.140121D+01 3 -0.806303D-08 -0.606821D-07 0.176347D+01 4 -0.149605D-08 -0.167462D-06 -0.273378D-07 0.640043D+00 5 0.488039D-07 0.240840D-07 0.105930D-06 -0.257550D-07 0.188268D+00 6 -0.396799D-07 0.193743D-07 0.283415D-08 -0.682609D-08 0.143429D-07 6 6 0.893709D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:34:48 2009, MaxMem= 104857600 cpu: 326.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:34:48 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:34:48 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= -0.0382565 Derivative Coupling -0.0022282031 0.0023184079 0.0014767147 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000537066 0.0009914878 -0.0000302543 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146564236 0.0407232224 0.0091894002 -0.0284526848 -0.0236530617 -0.0402924275 0.0314046219 -0.0185380148 0.0206816915 0.0518173520 -0.0435090889 0.0281658386 0.0056140476 0.0040823215 -0.0054602338 -0.0413852676 -0.0182279675 -0.0164238553 -0.0029251939 -0.0006101774 0.0023185564 0.0089201463 0.0559589273 -0.0069982225 -0.0051819379 -0.0052357421 0.0029734164 -0.0029801634 0.0056996856 0.0043993757 Unscaled Gradient Difference 0.0003173466 -0.0040571961 -0.0007380759 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003000508 -0.0014480499 0.0004273513 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028035239 -0.0556093058 -0.0120960963 0.0151757233 0.0303807071 0.0236178089 -0.0710427577 0.0242050219 -0.0574995379 -0.0561010077 -0.0364244555 0.0108020181 -0.0017130129 -0.0004491734 -0.0016522076 0.0379594817 0.0805505670 0.0984514775 0.0094309973 0.0025519506 -0.0115198402 0.0824856439 -0.0243955254 -0.0675358441 -0.0028352753 -0.0200120896 0.0039725219 -0.0167807138 0.0047075492 0.0137704243 Gradient of iOther State 0.0030968599 -0.0044461695 -0.0153102408 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0015503181 0.0015947448 -0.0078446004 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0230866462 0.0119053278 0.0309898688 0.0107566467 -0.0165946336 0.0143489052 0.0374231007 0.0010974451 0.0323041626 0.0160465356 0.0492690629 -0.0539829178 0.0001001638 -0.0008631001 0.0065928840 -0.0050932560 -0.0276908680 -0.0890637352 -0.0054708526 -0.0023016672 0.0111279236 -0.0987614643 -0.0285997156 0.0901884001 0.0000027531 0.0234496066 -0.0060763279 0.0172625488 -0.0068200332 -0.0132743223 Gradient of iVec State. 0.0034142066 -0.0085033656 -0.0160483167 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018503689 0.0001466949 -0.0074172490 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0258901700 -0.0437039780 0.0188937725 0.0259323699 0.0137860734 0.0379667141 -0.0336196570 0.0253024670 -0.0251953753 -0.0400544722 0.0128446073 -0.0431808997 -0.0016128491 -0.0013122735 0.0049406763 0.0328662257 0.0528596990 0.0093877423 0.0039601447 0.0002502834 -0.0003919165 -0.0162758204 -0.0529952410 0.0226525561 -0.0028325222 0.0034375170 -0.0021038059 0.0004818350 -0.0021124840 0.0004961020 The angle between DerCp and UGrDif has cos=-0.472 and it is: 2.063 rad or :118.20 degrees. The length**2 of DerCp is:0.0179 and GrDif is:0.0492 But the length of DerCp is:0.1337 and GrDif is:0.2219 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1337) and UGrDif(L=0.2219) is 118.20 degs Angle of Force (L=0.1389) and UGrDif(L=0.2219) is 61.74 degs Angle of Force (L=0.1389) and DerCp (L=0.1337) is 151.63 degs Projected Gradient of iVec State. 0.0014438141 -0.0062797020 -0.0147178942 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018835371 0.0010843015 -0.0074636968 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0128962070 -0.0053737918 0.0275221103 0.0002539285 -0.0083877383 0.0015039236 -0.0027496192 0.0079054570 -0.0043669712 0.0080355490 -0.0236461887 -0.0189635565 0.0033941577 0.0022915533 0.0002253279 -0.0052233622 0.0331117505 -0.0096101394 0.0009537587 -0.0004040499 0.0021792861 -0.0122868654 -0.0027462851 0.0196544503 -0.0072485442 -0.0002260942 0.0003209287 -0.0013525610 0.0026707878 0.0037162310 Projected Ivec Gradient: RMS= 0.00597 MAX= 0.03311 Leave Link 1003 at Tue Nov 17 19:36:09 2009, MaxMem= 104857600 cpu: 80.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.052995241 RMS 0.012683119 Leave Link 716 at Tue Nov 17 19:36:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:36:10 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= 85.370079741 ECS= 2.098030672 EG= 0.227681201 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.695791615 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 118.9802134495 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:36:12 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 Tue Nov 17 19:36:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:36:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:36:13 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= 0.210870115008092 DIIS: error= 4.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.210870115008092 IErMin= 1 ErrMin= 4.05D-03 ErrMax= 4.05D-03 EMaxC= 1.00D-01 BMatC= 5.97D-04 BMatP= 5.97D-04 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.78D-03 MaxDP=1.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208308467751692 Delta-E= -0.002561647256 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208308467751692 IErMin= 2 ErrMin= 1.89D-03 ErrMax= 1.89D-03 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 5.97D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: -0.650D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.638D+00 0.164D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=9.31D-03 DE=-2.56D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207520569692179 Delta-E= -0.000787898060 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207520569692179 IErMin= 3 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 6.09D-06 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.261D+00-0.809D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.260D+00-0.806D+00 0.155D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=4.62D-04 MaxDP=3.01D-03 DE=-7.88D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207462478947065 Delta-E= -0.000058090745 Rises=F Damp=F DIIS: error= 9.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207462478947065 IErMin= 4 ErrMin= 9.42D-05 ErrMax= 9.42D-05 EMaxC= 1.00D-01 BMatC= 6.38D-07 BMatP= 6.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.857D-01 0.282D+00-0.704D+00 0.151D+01 Coeff: -0.857D-01 0.282D+00-0.704D+00 0.151D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.93D-04 MaxDP=1.05D-03 DE=-5.81D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207452467185618 Delta-E= -0.000010011761 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207452467185618 IErMin= 5 ErrMin= 6.24D-05 ErrMax= 6.24D-05 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 6.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.463D-03-0.146D-01 0.161D+00-0.111D+01 0.197D+01 Coeff: 0.463D-03-0.146D-01 0.161D+00-0.111D+01 0.197D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.97D-04 MaxDP=9.46D-04 DE=-1.00D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207446142658412 Delta-E= -0.000006324527 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207446142658412 IErMin= 6 ErrMin= 3.90D-05 ErrMax= 3.90D-05 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-02-0.193D-01-0.484D-01 0.888D+00-0.243D+01 0.260D+01 Coeff: 0.786D-02-0.193D-01-0.484D-01 0.888D+00-0.243D+01 0.260D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=9.81D-04 DE=-6.32D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207442909815683 Delta-E= -0.000003232843 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207442909815683 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 9.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.254D-01-0.293D-01-0.180D+00 0.735D+00-0.123D+01 Coeff-Com: 0.168D+01 Coeff: -0.848D-02 0.254D-01-0.293D-01-0.180D+00 0.735D+00-0.123D+01 Coeff: 0.168D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=3.93D-04 DE=-3.23D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207442493584040 Delta-E= -0.000000416232 Rises=F Damp=F DIIS: error= 4.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207442493584040 IErMin= 8 ErrMin= 4.55D-06 ErrMax= 4.55D-06 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 1.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.836D-03-0.110D-01 0.969D-01-0.248D+00 0.342D+00 Coeff-Com: -0.757D+00 0.158D+01 Coeff: -0.132D-03 0.836D-03-0.110D-01 0.969D-01-0.248D+00 0.342D+00 Coeff: -0.757D+00 0.158D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=1.41D-04 DE=-4.16D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207442443693267 Delta-E= -0.000000049891 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207442443693267 IErMin= 9 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.117D-02 0.223D-02-0.443D-01 0.125D+00-0.162D+00 Coeff-Com: 0.317D+00-0.883D+00 0.164D+01 Coeff: -0.461D-03 0.117D-02 0.223D-02-0.443D-01 0.125D+00-0.162D+00 Coeff: 0.317D+00-0.883D+00 0.164D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=5.78D-06 MaxDP=3.01D-05 DE=-4.99D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207442439766169 Delta-E= -0.000000003927 Rises=F Damp=F DIIS: error= 5.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207442439766169 IErMin=10 ErrMin= 5.28D-07 ErrMax= 5.28D-07 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.330D-03-0.101D-02 0.162D-01-0.448D-01 0.582D-01 Coeff-Com: -0.119D+00 0.339D+00-0.807D+00 0.156D+01 Coeff: 0.138D-03-0.330D-03-0.101D-02 0.162D-01-0.448D-01 0.582D-01 Coeff: -0.119D+00 0.339D+00-0.807D+00 0.156D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=8.51D-06 DE=-3.93D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207442439534660 Delta-E= -0.000000000232 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207442439534660 IErMin=11 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 2.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-04 0.979D-04 0.399D-03-0.579D-02 0.160D-01-0.211D-01 Coeff-Com: 0.471D-01-0.138D+00 0.346D+00-0.847D+00 0.160D+01 Coeff: -0.423D-04 0.979D-04 0.399D-03-0.579D-02 0.160D-01-0.211D-01 Coeff: 0.471D-01-0.138D+00 0.346D+00-0.847D+00 0.160D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=2.56D-06 DE=-2.32D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207442439520520 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207442439520520 IErMin=12 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-04-0.566D-04-0.926D-04 0.186D-02-0.529D-02 0.693D-02 Coeff-Com: -0.163D-01 0.487D-01-0.125D+00 0.322D+00-0.783D+00 0.155D+01 Coeff: 0.224D-04-0.566D-04-0.926D-04 0.186D-02-0.529D-02 0.693D-02 Coeff: -0.163D-01 0.487D-01-0.125D+00 0.322D+00-0.783D+00 0.155D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=5.29D-07 DE=-1.41D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207442439519596 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.44D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207442439519596 IErMin=13 ErrMin= 9.44D-09 ErrMax= 9.44D-09 EMaxC= 1.00D-01 BMatC= 8.88D-15 BMatP= 1.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-05 0.143D-04 0.390D-04-0.610D-03 0.175D-02-0.228D-02 Coeff-Com: 0.560D-02-0.172D-01 0.451D-01-0.119D+00 0.313D+00-0.837D+00 Coeff-Com: 0.161D+01 Coeff: -0.596D-05 0.143D-04 0.390D-04-0.610D-03 0.175D-02-0.228D-02 Coeff: 0.560D-02-0.172D-01 0.451D-01-0.119D+00 0.313D+00-0.837D+00 Coeff: 0.161D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.92D-07 DE=-9.24D-13 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207442439519440 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.29D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207442439519440 IErMin=14 ErrMin= 3.29D-09 ErrMax= 3.29D-09 EMaxC= 1.00D-01 BMatC= 8.76D-16 BMatP= 8.88D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.330D-05 0.126D-05 0.301D-04-0.131D-03 0.182D-03 Coeff-Com: -0.708D-03 0.248D-02-0.708D-02 0.212D-01-0.663D-01 0.247D+00 Coeff-Com: -0.777D+00 0.158D+01 Coeff: 0.121D-05-0.330D-05 0.126D-05 0.301D-04-0.131D-03 0.182D-03 Coeff: -0.708D-03 0.248D-02-0.708D-02 0.212D-01-0.663D-01 0.247D+00 Coeff: -0.777D+00 0.158D+01 Gap= 0.270 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=3.99D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=7.72D-09 MaxDP=3.99D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207442439519 A.U. after 15 cycles Convg = 0.7723D-08 -V/T = 1.0042 KE=-4.933349660751D+01 PE=-1.679301346452D+02 EE= 9.849086024273D+01 Leave Link 502 at Tue Nov 17 19:36:13 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:36:13 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.207442439519 ONIOM: gridpoint 2 method: high system: model energy: -230.556966893555 ONIOM: gridpoint 3 method: low system: real energy: 0.188742181652 ONIOM: extrapolated energy = -230.575667151423 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=0.1340) and UGrDif(L=0.2222) is 118.49 degs Angle of Force (L=0.1382) and UGrDif(L=0.2222) is 60.52 degs Angle of Force (L=0.1382) and DerCp (L=0.1340) is 152.79 degs Conical Intersection: SCoef= 0.34434667 EDif= -0.03825651 (' Scaled Projected Gradient of iVec State. ') 0.0011280986 -0.0055391944 -0.0108374934 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014363570 0.0004299346 -0.0052987745 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0144385220 -0.0240510016 0.0214014847 0.0054569885 0.0019106333 0.0095872849 -0.0267469687 0.0161093258 -0.0237728436 -0.0110102052 -0.0357391171 -0.0154312559 0.0027983489 0.0021260945 -0.0003108759 0.0076858815 0.0602592607 0.0235497111 0.0041350325 0.0004561355 -0.0017021621 0.0158455583 -0.0132593668 -0.0071617719 -0.0081835082 -0.0069361292 0.0016460723 -0.0069841052 0.0042334247 0.0083306243 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:36:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128099 0.005539194 0.010837493 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 -0.001436357 -0.000429935 0.005298774 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.014438522 0.024051002 -0.021401485 32 6 -0.005456988 -0.001910633 -0.009587285 33 6 0.026746969 -0.016109326 0.023772844 34 6 0.011010205 0.035739117 0.015431256 35 1 -0.002798349 -0.002126095 0.000310876 36 6 -0.007685881 -0.060259261 -0.023549711 37 1 -0.004135033 -0.000456135 0.001702162 38 6 -0.015845558 0.013259367 0.007161772 39 1 0.008183508 0.006936129 -0.001646072 40 1 0.006984105 -0.004233425 -0.008330624 ------------------------------------------------------------------- Cartesian Forces: Max 0.060259261 RMS 0.009007532 Leave Link 716 at Tue Nov 17 19:36:13 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043032792 RMS 0.005578773 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 --- 0.00320 0.00518 0.00525 0.00541 0.00543 Eigenvalues --- 0.00850 0.00871 0.01075 0.01335 0.01657 Eigenvalues --- 0.01922 0.02002 0.02083 0.02143 0.02495 Eigenvalues --- 0.02678 0.02719 0.03153 0.03426 0.03614 Eigenvalues --- 0.03630 0.03697 0.03882 0.04440 0.04486 Eigenvalues --- 0.04720 0.04810 0.04932 0.04958 0.04969 Eigenvalues --- 0.04974 0.05016 0.05289 0.05674 0.06327 Eigenvalues --- 0.06841 0.07178 0.08077 0.08159 0.08204 Eigenvalues --- 0.08237 0.08374 0.08495 0.08541 0.08568 Eigenvalues --- 0.08607 0.08802 0.09323 0.10514 0.11135 Eigenvalues --- 0.12096 0.12223 0.12244 0.12295 0.12360 Eigenvalues --- 0.12367 0.13344 0.13557 0.14304 0.15794 Eigenvalues --- 0.15945 0.15985 0.16059 0.16150 0.17144 Eigenvalues --- 0.18817 0.20017 0.20837 0.21920 0.21932 Eigenvalues --- 0.21943 0.21953 0.23003 0.23169 0.29565 Eigenvalues --- 0.29911 0.30011 0.30325 0.30419 0.30576 Eigenvalues --- 0.30634 0.30675 0.30766 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 0.34829 0.35658 Eigenvalues --- 0.36482 0.36489 0.36492 0.36919 0.40367 Eigenvalues --- 0.41924 0.44950 0.90589 5.010971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 80.10 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.215 Iteration 1 RMS(Cart)= 0.03909553 RMS(Int)= 0.00059069 Iteration 2 RMS(Cart)= 0.00144829 RMS(Int)= 0.00020312 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00020312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12410 -0.00003 0.00000 -0.00003 -0.00003 2.12408 R2 2.12547 0.00003 0.00000 0.00004 0.00004 2.12551 R3 2.86910 -0.00017 0.00000 -0.00130 -0.00131 2.86779 R4 2.85643 -0.00831 0.00000 -0.02304 -0.02289 2.83355 R5 2.12065 0.00002 0.00000 0.00002 0.00002 2.12067 R6 2.12120 0.00000 0.00000 -0.00001 -0.00001 2.12119 R7 2.87396 0.00030 0.00000 0.00073 0.00075 2.87471 R8 2.12096 0.00001 0.00000 0.00000 0.00000 2.12097 R9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11947 R10 2.87532 0.00062 0.00000 0.00135 0.00110 2.87642 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12540 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87274 0.00033 0.00000 0.00113 0.00114 2.87388 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11987 0.00004 0.00000 0.00002 0.00002 2.11989 R16 2.88630 0.00072 0.00000 0.00212 0.00190 2.88820 R17 2.11919 0.00001 0.00000 0.00000 0.00000 2.11919 R18 2.12023 -0.00004 0.00000 -0.00002 -0.00002 2.12021 R19 2.87745 0.00014 0.00000 0.00165 0.00169 2.87914 R20 2.12529 0.00001 0.00000 0.00001 0.00001 2.12530 R21 2.11980 0.00002 0.00000 0.00001 0.00001 2.11981 R22 2.87715 0.00076 0.00000 0.00180 0.00156 2.87871 R23 2.11960 0.00000 0.00000 0.00001 0.00001 2.11961 R24 2.12107 -0.00002 0.00000 -0.00002 -0.00002 2.12105 R25 2.88109 0.00003 0.00000 0.00154 0.00158 2.88267 R26 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87457 -0.00014 0.00000 -0.00055 -0.00055 2.87403 R29 2.12542 -0.00001 0.00000 -0.00002 -0.00002 2.12540 R30 2.12392 0.00002 0.00000 0.00001 0.00001 2.12394 R31 2.79096 0.00132 0.00000 0.00182 0.00197 2.79292 R32 2.63739 -0.00807 0.00000 -0.00115 -0.00108 2.63631 R33 2.70388 -0.03574 0.00000 -0.00721 -0.00742 2.69646 R34 2.83556 -0.01467 0.00000 0.00237 0.00253 2.83809 R35 2.03171 -0.00006 0.00000 -0.00045 -0.00045 2.03126 R36 2.77089 0.01538 0.00000 0.00352 0.00351 2.77441 R37 2.03218 -0.00055 0.00000 -0.00054 -0.00054 2.03164 R38 2.77584 -0.00382 0.00000 -0.01652 -0.01633 2.75950 R39 2.02967 -0.00073 0.00000 0.00065 0.00065 2.03032 R40 2.85904 -0.04303 0.00000 -0.00270 -0.00261 2.85643 R41 2.02976 0.00029 0.00000 0.00036 0.00036 2.03012 A1 1.89077 -0.00016 0.00000 0.00339 0.00334 1.89411 A2 1.90343 0.00034 0.00000 -0.00005 -0.00021 1.90322 A3 1.94008 0.00007 0.00000 -0.00075 -0.00049 1.93960 A4 1.95604 0.00026 0.00000 0.01008 0.01036 1.96639 A5 1.55614 0.00085 0.00000 0.01003 0.00996 1.56610 A6 2.17805 -0.00120 0.00000 -0.01749 -0.01796 2.16010 A7 1.87983 0.00095 0.00000 -0.00286 -0.00318 1.87665 A8 1.92398 0.00006 0.00000 0.00614 0.00647 1.93045 A9 1.93743 -0.00166 0.00000 -0.00814 -0.00823 1.92921 A10 1.87884 -0.00026 0.00000 0.00125 0.00125 1.88009 A11 1.88918 -0.00016 0.00000 -0.00312 -0.00282 1.88637 A12 1.95183 0.00111 0.00000 0.00648 0.00618 1.95801 A13 1.90137 -0.00001 0.00000 -0.00149 -0.00158 1.89979 A14 1.92428 0.00073 0.00000 0.00195 0.00168 1.92595 A15 1.94090 -0.00124 0.00000 -0.00195 -0.00136 1.93954 A16 1.87388 -0.00020 0.00000 0.00062 0.00072 1.87459 A17 1.89495 0.00083 0.00000 -0.00238 -0.00284 1.89212 A18 1.92680 -0.00008 0.00000 0.00320 0.00330 1.93010 A19 1.89483 -0.00006 0.00000 -0.00044 -0.00049 1.89434 A20 1.90423 -0.00106 0.00000 -0.00084 -0.00042 1.90381 A21 1.98617 0.00188 0.00000 0.00303 0.00242 1.98859 A22 1.86193 0.00029 0.00000 -0.00074 -0.00083 1.86110 A23 1.90575 -0.00089 0.00000 -0.00073 -0.00046 1.90528 A24 1.90686 -0.00025 0.00000 -0.00051 -0.00042 1.90644 A25 1.88776 0.00039 0.00000 -0.00296 -0.00305 1.88470 A26 1.93187 0.00008 0.00000 0.00171 0.00179 1.93366 A27 1.97475 -0.00080 0.00000 0.00261 0.00263 1.97738 A28 1.86118 -0.00013 0.00000 -0.00070 -0.00069 1.86049 A29 1.89231 -0.00025 0.00000 -0.00192 -0.00168 1.89063 A30 1.91191 0.00073 0.00000 0.00092 0.00066 1.91257 A31 1.88809 -0.00048 0.00000 -0.00211 -0.00180 1.88628 A32 1.91372 -0.00076 0.00000 0.00036 0.00054 1.91426 A33 1.97897 0.00206 0.00000 0.00408 0.00326 1.98224 A34 1.85893 0.00032 0.00000 -0.00119 -0.00131 1.85763 A35 1.88797 -0.00048 0.00000 -0.00285 -0.00271 1.88526 A36 1.93157 -0.00074 0.00000 0.00124 0.00157 1.93315 A37 1.91157 0.00022 0.00000 0.00006 -0.00001 1.91156 A38 1.90040 0.00026 0.00000 -0.00130 -0.00142 1.89898 A39 1.98256 -0.00077 0.00000 0.00240 0.00272 1.98528 A40 1.86467 -0.00013 0.00000 -0.00024 -0.00019 1.86448 A41 1.90226 0.00010 0.00000 -0.00005 -0.00022 1.90204 A42 1.89871 0.00036 0.00000 -0.00104 -0.00106 1.89765 A43 1.91304 0.00019 0.00000 0.00209 0.00217 1.91521 A44 1.89901 -0.00027 0.00000 -0.00215 -0.00220 1.89681 A45 1.96296 0.00010 0.00000 -0.00011 -0.00017 1.96279 A46 1.86874 0.00002 0.00000 -0.00005 -0.00006 1.86868 A47 1.91393 -0.00003 0.00000 0.00072 0.00071 1.91465 A48 1.90369 -0.00002 0.00000 -0.00053 -0.00049 1.90320 A49 1.90215 0.00002 0.00000 -0.00329 -0.00319 1.89896 A50 1.93157 0.00044 0.00000 0.00521 0.00511 1.93668 A51 1.95127 -0.00077 0.00000 -0.00470 -0.00475 1.94652 A52 1.87690 -0.00012 0.00000 0.00074 0.00074 1.87764 A53 1.89234 -0.00004 0.00000 -0.00326 -0.00335 1.88899 A54 1.90769 0.00047 0.00000 0.00529 0.00537 1.91306 A55 1.93032 0.00038 0.00000 0.00324 0.00333 1.93365 A56 1.90029 0.00134 0.00000 0.00263 0.00242 1.90271 A57 1.87437 -0.00305 0.00000 -0.01414 -0.01396 1.86041 A58 1.88342 -0.00043 0.00000 0.00246 0.00247 1.88589 A59 1.95323 0.00119 0.00000 0.00555 0.00537 1.95860 A60 1.92193 0.00062 0.00000 0.00028 0.00033 1.92226 A61 2.13718 0.00372 0.00000 0.00184 0.00200 2.13918 A62 2.14434 0.00387 0.00000 0.00265 0.00257 2.14692 A63 1.96528 -0.00811 0.00000 0.00071 0.00042 1.96571 A64 2.04907 -0.00348 0.00000 -0.00481 -0.00479 2.04428 A65 2.12022 0.00324 0.00000 0.00699 0.00695 2.12717 A66 2.11031 0.00006 0.00000 -0.00141 -0.00143 2.10888 A67 2.06676 -0.00257 0.00000 -0.00649 -0.00644 2.06032 A68 2.11380 0.00294 0.00000 0.00514 0.00506 2.11886 A69 2.10167 -0.00043 0.00000 0.00084 0.00079 2.10245 A70 2.07517 0.01127 0.00000 -0.00092 -0.00079 2.07438 A71 2.13549 -0.01111 0.00000 -0.00551 -0.00559 2.12990 A72 2.07047 -0.00046 0.00000 0.00698 0.00688 2.07736 A73 2.09425 0.01275 0.00000 0.00075 0.00099 2.09523 A74 2.08381 -0.00539 0.00000 0.00090 0.00078 2.08459 A75 2.10512 -0.00734 0.00000 -0.00164 -0.00176 2.10336 A76 1.91799 0.01604 0.00000 0.04671 0.04654 1.96453 A77 2.02776 0.00246 0.00000 0.02848 0.02779 2.05555 A78 1.53658 -0.02591 0.00000 -0.01044 -0.01109 1.52549 D1 2.79364 0.00018 0.00000 -0.02563 -0.02553 2.76811 D2 0.74833 -0.00010 0.00000 -0.02885 -0.02873 0.71960 D3 -1.42426 -0.00038 0.00000 -0.03580 -0.03545 -1.45971 D4 0.70017 -0.00002 0.00000 -0.03621 -0.03621 0.66397 D5 -1.34513 -0.00029 0.00000 -0.03942 -0.03941 -1.38454 D6 2.76547 -0.00058 0.00000 -0.04637 -0.04613 2.71933 D7 -1.13624 -0.00067 0.00000 -0.04757 -0.04717 -1.18341 D8 3.10164 -0.00094 0.00000 -0.05078 -0.05037 3.05127 D9 0.92906 -0.00122 0.00000 -0.05774 -0.05710 0.87196 D10 1.11274 0.01032 0.00000 0.04334 0.04312 1.15586 D11 2.82134 -0.01083 0.00000 0.06873 0.06942 2.89076 D12 3.02158 0.01050 0.00000 0.05096 0.05072 3.07230 D13 -1.55300 -0.01064 0.00000 0.07635 0.07702 -1.47598 D14 -1.22689 0.01109 0.00000 0.06560 0.06526 -1.16163 D15 0.48171 -0.01005 0.00000 0.09099 0.09155 0.57327 D16 0.59316 -0.00049 0.00000 0.01920 0.01946 0.61262 D17 2.64529 -0.00031 0.00000 0.02020 0.02036 2.66565 D18 -1.49471 -0.00075 0.00000 0.02430 0.02480 -1.46991 D19 2.65279 -0.00038 0.00000 0.00912 0.00924 2.66202 D20 -1.57827 -0.00020 0.00000 0.01011 0.01014 -1.56813 D21 0.56491 -0.00064 0.00000 0.01421 0.01458 0.57949 D22 -1.56356 -0.00014 0.00000 0.01251 0.01264 -1.55092 D23 0.48857 0.00004 0.00000 0.01350 0.01354 0.50211 D24 2.63175 -0.00041 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0.00000 -0.00279 -0.00276 -0.57670 D61 -1.14707 -0.00004 0.00000 0.00485 0.00486 -1.14222 D62 0.89107 -0.00005 0.00000 0.00472 0.00474 0.89581 D63 3.00218 -0.00020 0.00000 0.00251 0.00250 3.00468 D64 2.99963 0.00014 0.00000 0.00316 0.00316 3.00279 D65 -1.24541 0.00012 0.00000 0.00304 0.00304 -1.24237 D66 0.86569 -0.00003 0.00000 0.00082 0.00081 0.86650 D67 0.97249 0.00004 0.00000 0.00404 0.00409 0.97658 D68 3.01064 0.00002 0.00000 0.00392 0.00398 3.01461 D69 -1.16144 -0.00013 0.00000 0.00170 0.00174 -1.15970 D70 0.51949 0.00017 0.00000 0.01859 0.01869 0.53818 D71 2.58004 0.00030 0.00000 0.02056 0.02066 2.60070 D72 -1.57208 0.00068 0.00000 0.02776 0.02786 -1.54422 D73 -1.61393 -0.00012 0.00000 0.01548 0.01551 -1.59842 D74 0.44661 0.00001 0.00000 0.01745 0.01748 0.46410 D75 2.57768 0.00039 0.00000 0.02465 0.02468 2.60236 D76 2.62792 -0.00012 0.00000 0.01543 0.01546 2.64338 D77 -1.59472 0.00001 0.00000 0.01740 0.01743 -1.57729 D78 0.53634 0.00039 0.00000 0.02461 0.02463 0.56097 D79 2.90741 -0.00072 0.00000 -0.04082 -0.04067 2.86674 D80 -1.30915 -0.00019 0.00000 -0.03429 -0.03416 -1.34331 D81 0.77150 -0.00044 0.00000 -0.04052 -0.04030 0.73120 D82 0.81009 -0.00024 0.00000 -0.03169 -0.03165 0.77844 D83 2.87672 0.00028 0.00000 -0.02516 -0.02514 2.85157 D84 -1.32582 0.00003 0.00000 -0.03140 -0.03129 -1.35711 D85 -1.23107 -0.00035 0.00000 -0.03366 -0.03361 -1.26468 D86 0.83555 0.00018 0.00000 -0.02712 -0.02710 0.80845 D87 2.91620 -0.00007 0.00000 -0.03336 -0.03325 2.88296 D88 1.10919 -0.00261 0.00000 0.00213 0.00228 1.11147 D89 -1.72454 0.00089 0.00000 -0.01946 -0.01924 -1.74379 D90 -1.01243 -0.00178 0.00000 0.00408 0.00415 -1.00829 D91 2.43702 0.00172 0.00000 -0.01750 -0.01738 2.41964 D92 -3.10727 -0.00244 0.00000 -0.00284 -0.00275 -3.11002 D93 0.34217 0.00106 0.00000 -0.02443 -0.02427 0.31790 D94 -2.99032 -0.00132 0.00000 -0.02277 -0.02287 -3.01319 D95 0.06122 -0.00355 0.00000 -0.01322 -0.01331 0.04791 D96 -0.12804 -0.00279 0.00000 -0.00290 -0.00305 -0.13110 D97 2.92349 -0.00501 0.00000 0.00665 0.00651 2.93000 D98 3.05091 0.00339 0.00000 0.02321 0.02327 3.07418 D99 -0.04379 0.00488 0.00000 0.03576 0.03589 -0.00790 D100 0.18996 0.00490 0.00000 0.00339 0.00345 0.19341 D101 -2.90474 0.00639 0.00000 0.01594 0.01607 -2.88867 D102 -0.71772 -0.01118 0.00000 -0.01205 -0.01223 -0.72995 D103 2.49369 -0.00629 0.00000 -0.02161 -0.02172 2.47197 D104 2.51339 -0.00914 0.00000 -0.02200 -0.02215 2.49124 D105 -0.55839 -0.00426 0.00000 -0.03155 -0.03164 -0.59002 D106 0.55415 0.01384 0.00000 0.00496 0.00526 0.55941 D107 -2.58277 0.00710 0.00000 0.00290 0.00294 -2.57983 D108 -2.63400 0.01246 0.00000 -0.00738 -0.00712 -2.64112 D109 0.51226 0.00571 0.00000 -0.00944 -0.00944 0.50283 D110 -3.03760 0.00570 0.00000 0.04814 0.04789 -2.98971 D111 1.20004 0.01078 0.00000 0.01474 0.01479 1.21484 D112 0.03680 0.00054 0.00000 0.05684 0.05659 0.09339 D113 -2.00874 0.00562 0.00000 0.02344 0.02350 -1.98524 D114 -3.06600 -0.01321 0.00000 -0.06479 -0.06506 -3.13106 D115 -1.12420 -0.00810 0.00000 -0.01321 -0.01343 -1.13763 D116 0.07086 -0.00638 0.00000 -0.06270 -0.06271 0.00815 D117 2.01266 -0.00127 0.00000 -0.01112 -0.01108 2.00159 Item Value Threshold Converged? Maximum Force 0.043033 0.000450 NO RMS Force 0.005579 0.000300 NO Maximum Displacement 0.206831 0.001800 NO RMS Displacement 0.039154 0.001200 NO Predicted change in Energy=-3.947686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:36:14 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 -0.490119 1.570178 1.798932 2 1 0 -0.756520 0.490254 1.637060 3 1 0 -1.233071 2.018087 2.514827 4 6 0 -0.467917 2.281090 0.458365 5 1 0 -0.596624 3.378311 0.655578 6 1 0 -1.327448 1.945719 -0.180938 7 6 0 0.873325 2.079353 -0.230486 8 1 0 1.251719 1.049729 0.006999 9 1 0 0.753679 2.144339 -1.343766 10 6 0 1.898746 3.092819 0.257670 11 1 0 1.851297 3.137039 1.380512 12 1 0 1.614203 4.111559 -0.116133 13 6 0 3.324842 2.782634 -0.169935 14 1 0 3.478560 3.206905 -1.196650 15 1 0 3.483484 1.675279 -0.253744 16 6 0 4.378794 3.382138 0.760495 17 1 0 5.296970 3.597003 0.153548 18 1 0 4.018927 4.369968 1.152275 19 6 0 4.776252 2.459304 1.905784 20 1 0 3.880615 1.866082 2.238626 21 1 0 5.532929 1.721513 1.529700 22 6 0 5.361052 3.190012 3.107724 23 1 0 6.335173 3.667803 2.823289 24 1 0 4.661464 4.017387 3.400707 25 6 0 5.570665 2.268067 4.304827 26 1 0 5.796036 1.234504 3.930264 27 1 0 6.446419 2.603621 4.921665 28 6 0 4.328035 2.196992 5.178821 29 1 0 4.382224 1.318560 5.879108 30 1 0 4.261859 3.132581 5.798122 31 6 0 3.171787 2.110620 4.262322 32 6 0 2.975998 1.031526 3.400080 33 6 0 2.359114 3.234859 3.928087 34 6 0 1.858237 1.145295 2.403470 35 1 0 3.637939 0.184677 3.391140 36 6 0 1.290478 3.044661 2.939496 37 1 0 2.552284 4.208347 4.341411 38 6 0 0.583882 1.712469 2.835571 39 1 0 1.949576 0.773132 1.399733 40 1 0 1.018968 3.858063 2.292372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124014 0.000000 3 H 1.124769 1.825336 0.000000 4 C 1.517567 2.163263 2.209902 0.000000 5 H 2.141949 3.054463 2.389995 1.122208 0.000000 6 H 2.182209 2.397802 2.698387 1.122486 1.812783 7 C 2.497353 2.944377 3.460838 1.521231 2.152475 8 H 2.552624 2.646343 3.660751 2.162667 3.042913 9 H 3.428300 3.728541 4.341872 2.181438 2.709867 10 C 3.224996 3.965664 4.007253 2.510035 2.542972 11 H 2.848220 3.724513 3.471606 2.638514 2.564383 12 H 3.815005 4.669888 4.405853 2.831234 2.453762 13 C 4.460988 5.017743 5.344815 3.877026 4.051444 14 H 5.234769 5.774600 6.114558 4.378458 4.479650 15 H 4.473706 4.791352 5.479817 4.060502 4.513808 16 C 5.297911 5.958423 6.035838 4.979377 4.976526 17 H 6.348677 6.964010 7.121099 5.921019 5.918979 18 H 5.346821 6.171879 5.913660 4.997669 4.746937 19 C 5.341969 5.878855 6.056201 5.443169 5.592440 20 H 4.402750 4.874198 5.123395 4.717128 4.983829 21 H 6.030962 6.409734 6.843770 6.121360 6.409407 22 C 6.210717 6.846622 6.723644 6.467002 6.445338 23 H 7.213456 7.861047 7.752098 7.334703 7.268603 24 H 5.923962 6.701169 6.287092 6.163007 5.965873 25 C 6.595427 7.093015 7.039702 7.159603 7.251559 26 H 6.646126 6.982025 7.212892 7.237854 7.495704 27 H 7.676915 8.193734 8.069094 8.236086 8.270677 28 C 5.918712 6.427263 6.168855 6.729853 6.790250 29 H 6.360100 6.714741 6.583256 7.337219 7.504449 30 H 6.404367 7.034234 6.497413 7.183928 7.078912 31 C 4.446338 4.994915 4.739734 5.267504 5.368106 32 C 3.855877 4.163280 4.412849 4.698473 5.079696 33 C 3.927161 4.742239 4.047422 4.576106 4.412061 34 C 2.461863 2.802395 3.214086 3.237971 3.750710 35 H 4.636335 4.741460 5.277884 5.463897 5.967757 36 C 2.577889 3.523000 2.757262 3.135443 2.981402 37 H 4.762389 5.664442 4.739468 5.283368 4.918328 38 C 1.499449 2.174147 1.870186 2.660962 2.986803 39 H 2.597452 2.731171 3.594800 3.000731 3.718045 40 H 2.784823 3.863149 2.916620 2.839234 2.349339 6 7 8 9 10 6 H 0.000000 7 C 2.205383 0.000000 8 H 2.736826 1.122367 0.000000 9 H 2.392218 1.121576 1.808531 0.000000 10 C 3.452034 1.522135 2.157706 2.185267 0.000000 11 H 3.736548 2.161121 2.569610 3.100308 1.124714 12 H 3.653542 2.166064 3.085670 2.473366 1.121840 13 C 4.726981 2.551119 2.707786 2.897617 1.520793 14 H 5.071486 2.998683 3.325809 2.928424 2.150320 15 H 4.819077 2.641353 2.332397 2.976576 2.186860 16 C 5.959093 3.868799 3.973221 4.370529 2.546994 17 H 6.835315 4.692481 4.782692 4.999368 3.437000 18 H 6.019815 4.129619 4.471363 4.673917 2.631843 19 C 6.470961 4.465518 4.244364 5.180722 3.376043 20 H 5.743218 3.896895 3.543683 4.763265 3.058901 21 H 7.073989 4.993818 4.593330 5.592569 4.087276 22 C 7.556427 5.702359 5.575116 6.491308 4.485512 23 H 8.408728 6.456043 6.373955 7.130103 5.157024 24 H 7.279221 5.593884 5.652487 6.425661 4.285571 25 C 8.234680 6.532203 6.213611 7.424639 5.526544 26 H 8.255412 6.500668 6.006410 7.353133 5.668346 27 H 9.322146 7.607817 7.318021 8.477845 6.532495 28 C 7.795809 6.419459 6.125983 7.437939 5.560726 29 H 8.349721 7.086488 6.659879 8.125156 6.396579 30 H 8.270318 6.995396 6.851009 8.018137 6.023495 31 C 6.325573 5.046704 4.787475 6.105457 4.315389 32 C 5.672661 4.324370 3.806109 5.355477 3.909493 33 C 5.668925 4.564700 4.623424 5.617748 3.701902 34 C 4.179525 2.963146 2.473877 4.032358 2.898093 35 H 6.365224 4.934477 4.230221 5.880355 4.615270 36 C 4.218805 3.339853 3.546941 4.409656 2.750364 37 H 6.373653 5.315426 5.518647 6.310020 4.283510 38 C 3.578675 3.101465 2.980948 4.205021 3.206214 39 H 3.822613 2.349925 1.582156 3.291986 2.586086 40 H 3.908962 3.090280 3.628201 4.028490 2.345127 11 12 13 14 15 11 H 0.000000 12 H 1.801624 0.000000 13 C 2.168139 2.166846 0.000000 14 H 3.048710 2.337038 1.121508 0.000000 15 H 2.733418 3.073859 1.121796 1.798603 0.000000 16 C 2.613950 2.990568 1.528371 2.161375 2.177987 17 H 3.686417 3.728307 2.158038 2.298223 2.673508 18 H 2.504162 2.730995 2.179363 2.676222 3.086250 19 C 3.048048 4.100811 2.553379 3.444998 2.636192 20 H 2.543585 3.965310 2.636308 3.709525 2.531013 21 H 3.947200 4.876218 2.981675 3.722876 2.717175 22 C 3.912090 5.028059 3.880097 4.698052 4.137529 23 H 4.740090 5.578950 4.336474 4.953037 4.644396 24 H 3.571168 4.654335 4.007575 4.815790 4.497568 25 C 4.810450 6.212644 5.033090 5.960249 5.048593 26 H 5.067725 6.491418 5.031415 5.962073 4.800844 27 H 5.825757 7.141680 5.975004 6.826852 6.035367 28 C 4.630882 6.250359 5.473441 6.510619 5.522518 29 H 5.472643 7.169777 6.312883 7.378943 6.208611 30 H 5.032505 6.553388 6.051294 7.038886 6.273331 31 C 3.331975 5.059713 4.485524 5.576408 4.547695 32 C 3.126786 4.868762 3.991626 5.110261 3.744648 33 C 2.599536 4.204666 4.234492 5.245653 4.602631 34 C 2.239092 3.899573 3.384408 4.453824 3.159603 35 H 3.993890 5.640645 4.419125 5.496097 3.940930 36 C 1.659362 3.252682 3.725031 4.682066 4.108682 37 H 3.225834 4.556212 4.793928 5.703595 5.329073 38 C 2.398529 3.940781 4.206089 5.183755 4.237092 39 H 2.366028 3.681769 2.897122 3.873274 2.429142 40 H 1.429733 2.493886 3.540701 4.318204 4.161862 16 17 18 19 20 16 C 0.000000 17 H 1.121427 0.000000 18 H 1.121965 1.796753 0.000000 19 C 1.523576 2.153099 2.189053 0.000000 20 H 2.175197 3.057728 2.732899 1.124661 0.000000 21 H 2.163650 2.338147 3.073917 1.121755 1.803779 22 C 2.551711 2.982767 2.649033 1.523346 2.167906 23 H 2.857296 2.865378 2.941142 2.175435 3.100465 24 H 2.730232 3.335360 2.364871 2.162312 2.566763 25 C 3.901795 4.367390 4.094443 2.534378 2.699453 26 H 4.082689 4.482639 4.550437 2.576551 2.632369 27 H 4.711316 5.004295 4.818817 3.450481 3.784972 28 C 4.574795 5.305867 4.585896 3.313982 2.992395 29 H 5.518928 6.229775 5.637910 4.152572 3.715440 30 H 5.045160 5.757461 4.813942 3.983490 3.797286 31 C 3.916174 4.858781 3.936330 2.872135 2.158143 32 C 3.802713 4.744318 4.157587 2.740873 1.692274 33 C 3.759580 4.796800 3.427622 3.245574 2.653827 34 C 3.749138 4.785175 4.078307 3.238691 2.153304 35 H 4.206295 4.987820 4.761758 2.945500 2.052877 36 C 3.794686 4.911066 3.520659 3.682638 2.930713 37 H 4.103867 5.044327 3.513937 3.733291 3.416486 38 C 4.636281 5.740899 4.657825 4.358697 3.353862 39 H 3.621690 4.553271 4.157004 3.330070 2.372171 40 H 3.723115 4.789992 3.249866 4.027799 3.487105 21 22 23 24 25 21 H 0.000000 22 C 2.162449 0.000000 23 H 2.470832 1.121650 0.000000 24 H 3.087256 1.122413 1.804694 0.000000 25 C 2.828688 1.525443 2.176854 2.168917 0.000000 26 H 2.463557 2.165594 2.727088 3.051577 1.122204 27 H 3.621878 2.193686 2.355428 2.738268 1.122511 28 C 3.872199 2.518463 3.426430 2.566458 1.520870 29 H 4.517061 3.484395 4.320994 3.674795 2.189136 30 H 4.671847 2.906848 3.665341 2.586535 2.165707 31 C 3.632302 2.700197 3.808234 2.568517 2.404414 32 C 3.242268 3.230018 4.308910 3.428727 3.013287 33 C 4.256240 3.112337 4.149345 2.488232 3.375008 34 C 3.820846 4.116619 5.155797 4.135393 4.319478 35 H 3.068845 3.475843 4.441812 3.967035 2.985091 36 C 4.662257 4.076641 5.084364 3.538709 4.559301 37 H 4.793152 3.232362 4.111828 2.317333 3.588404 38 C 5.118442 5.007850 6.074606 4.717914 5.228327 39 H 3.709008 4.516272 5.444180 4.677973 4.877159 40 H 5.051966 4.468197 5.346037 3.810718 5.224558 26 27 28 29 30 26 H 0.000000 27 H 1.811175 0.000000 28 C 2.154136 2.172333 0.000000 29 H 2.409133 2.613232 1.124714 0.000000 30 H 3.073319 2.412525 1.123940 1.819813 0.000000 31 C 2.786489 3.376536 1.477951 2.169450 2.142742 32 C 2.876614 4.102503 2.519967 2.864514 3.437802 33 C 3.976664 4.253436 2.553067 3.401714 2.669818 34 C 4.224372 5.433179 3.861158 4.298905 4.609812 35 H 2.459710 4.010157 2.778749 2.833661 3.856550 36 C 4.955637 5.541411 3.867799 4.602133 4.124146 37 H 4.419808 4.251603 2.810711 3.750208 2.490366 38 C 5.347275 6.286118 4.443452 4.883204 4.931627 39 H 4.627278 5.998024 4.686784 5.126408 5.500861 40 H 5.690881 6.159873 4.694749 5.534007 4.830419 31 32 33 34 35 31 C 0.000000 32 C 1.395077 0.000000 33 C 1.426907 2.348194 0.000000 34 C 2.472367 1.501854 2.634694 0.000000 35 H 2.164605 1.074895 3.350719 2.250693 0.000000 36 C 2.482262 2.665676 1.468152 2.053598 3.727475 37 H 2.188720 3.340334 1.075095 3.690474 4.274527 38 C 2.981844 2.550406 2.581223 1.460267 3.459779 39 H 3.387785 2.263116 3.552519 1.074400 2.676294 40 H 3.401307 3.611965 2.204527 2.841799 4.643282 36 37 38 39 40 36 C 0.000000 37 H 2.216232 0.000000 38 C 1.511560 3.517324 0.000000 39 H 2.822255 4.562612 2.192967 0.000000 40 H 1.074295 2.583083 2.255646 3.343596 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): 0.9064310 0.4444273 0.3408205 Leave Link 202 at Tue Nov 17 19:36:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 19:36:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 569.554338980 ECS= 6.442412452 EG= 0.742458863 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 576.739210296 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.1790618041 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:36:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:36:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:36:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:36:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.209966892558668 DIIS: error= 4.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.209966892558668 IErMin= 1 ErrMin= 4.72D-03 ErrMax= 4.72D-03 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 1.55D-03 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.72D-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=8.71D-04 MaxDP=1.21D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.204285775233075 Delta-E= -0.005681117326 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.204285775233075 IErMin= 2 ErrMin= 2.03D-03 ErrMax= 2.03D-03 EMaxC= 1.00D-01 BMatC= 2.40D-04 BMatP= 1.55D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: -0.525D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.08D-04 MaxDP=8.92D-03 DE=-5.68D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.202924091863338 Delta-E= -0.001361683370 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.202924091863338 IErMin= 3 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.40D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.194D+00-0.709D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D+00-0.706D+00 0.151D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=3.20D-03 DE=-1.36D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.202830472474943 Delta-E= -0.000093619388 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.202830472474943 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.592D-01 0.231D+00-0.633D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.592D-01 0.231D+00-0.632D+00 0.146D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=6.37D-05 MaxDP=1.10D-03 DE=-9.36D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.202820306015951 Delta-E= -0.000010166459 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.202820306015951 IErMin= 5 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.415D-01-0.457D-01-0.443D+00 0.146D+01 Coeff: -0.125D-01 0.415D-01-0.457D-01-0.443D+00 0.146D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=6.73D-04 DE=-1.02D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.202816184359222 Delta-E= -0.000004121657 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.202816184359222 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-02-0.329D-01 0.754D-01 0.227D-01-0.822D+00 0.175D+01 Coeff: 0.873D-02-0.329D-01 0.754D-01 0.227D-01-0.822D+00 0.175D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=5.13D-04 DE=-4.12D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.202813873681635 Delta-E= -0.000002310678 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.202813873681635 IErMin= 7 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 5.16D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.134D-01-0.304D-01 0.104D+00-0.159D+00-0.640D+00 Coeff-Com: 0.172D+01 Coeff: -0.372D-02 0.134D-01-0.304D-01 0.104D+00-0.159D+00-0.640D+00 Coeff: 0.172D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=4.63D-04 DE=-2.31D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.202812655521370 Delta-E= -0.000001218160 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.202812655521370 IErMin= 8 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 5.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.102D-01-0.235D-01 0.607D-01-0.534D-01-0.127D+00 Coeff-Com: -0.229D+00 0.136D+01 Coeff: -0.283D-02 0.102D-01-0.235D-01 0.607D-01-0.534D-01-0.127D+00 Coeff: -0.229D+00 0.136D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.75D-04 DE=-1.22D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.202812260064434 Delta-E= -0.000000395457 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.202812260064434 IErMin= 9 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 6.95D-09 BMatP= 2.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-03 0.242D-02-0.672D-02 0.151D-01-0.326D-02 0.347D-01 Coeff-Com: -0.242D+00-0.164D+00 0.136D+01 Coeff: -0.610D-03 0.242D-02-0.672D-02 0.151D-01-0.326D-02 0.347D-01 Coeff: -0.242D+00-0.164D+00 0.136D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.86D-04 DE=-3.95D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.202812142378093 Delta-E= -0.000000117686 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.202812142378093 IErMin=10 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 6.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03 0.163D-02-0.307D-02 0.214D-02 0.105D-01 0.474D-02 Coeff-Com: 0.997D-02-0.206D+00-0.325D-01 0.121D+01 Coeff: -0.468D-03 0.163D-02-0.307D-02 0.214D-02 0.105D-01 0.474D-02 Coeff: 0.997D-02-0.206D+00-0.325D-01 0.121D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=7.27D-05 DE=-1.18D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.202812124167735 Delta-E= -0.000000018210 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.202812124167735 IErMin=11 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.773D-04-0.267D-03 0.692D-03-0.268D-02 0.913D-03 0.119D-01 Coeff-Com: -0.226D-02 0.161D-01-0.105D+00-0.159D+00 0.124D+01 Coeff: 0.773D-04-0.267D-03 0.692D-03-0.268D-02 0.913D-03 0.119D-01 Coeff: -0.226D-02 0.161D-01-0.105D+00-0.159D+00 0.124D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=1.86D-05 DE=-1.82D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.202812122369096 Delta-E= -0.000000001799 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.202812122369096 IErMin=12 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-04 0.171D-03-0.368D-03 0.741D-03-0.612D-03-0.455D-03 Coeff-Com: 0.158D-02-0.191D-02 0.219D-01-0.105D-02-0.344D+00 0.132D+01 Coeff: -0.505D-04 0.171D-03-0.368D-03 0.741D-03-0.612D-03-0.455D-03 Coeff: 0.158D-02-0.191D-02 0.219D-01-0.105D-02-0.344D+00 0.132D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=5.60D-06 DE=-1.80D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.202812122198338 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.202812122198338 IErMin=13 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-04-0.402D-04 0.941D-04-0.238D-03 0.237D-03 0.675D-04 Coeff-Com: -0.488D-03 0.998D-03-0.864D-02 0.867D-03 0.970D-01-0.585D+00 Coeff-Com: 0.150D+01 Coeff: 0.118D-04-0.402D-04 0.941D-04-0.238D-03 0.237D-03 0.675D-04 Coeff: -0.488D-03 0.998D-03-0.864D-02 0.867D-03 0.970D-01-0.585D+00 Coeff: 0.150D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.28D-06 DE=-1.71D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.202812122173555 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.202812122173555 IErMin=14 ErrMin= 5.91D-08 ErrMax= 5.91D-08 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 2.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-05 0.145D-04-0.435D-04 0.157D-03-0.185D-03-0.220D-04 Coeff-Com: 0.137D-03-0.356D-03 0.267D-02-0.492D-03-0.327D-01 0.208D+00 Coeff-Com: -0.750D+00 0.157D+01 Coeff: -0.389D-05 0.145D-04-0.435D-04 0.157D-03-0.185D-03-0.220D-04 Coeff: 0.137D-03-0.356D-03 0.267D-02-0.492D-03-0.327D-01 0.208D+00 Coeff: -0.750D+00 0.157D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=4.43D-08 MaxDP=9.03D-07 DE=-2.48D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.202812122172077 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.202812122172077 IErMin=15 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 2.75D-14 BMatP= 2.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-05-0.649D-05 0.172D-04-0.535D-04 0.599D-04 0.140D-04 Coeff-Com: -0.704D-04 0.103D-03-0.727D-03 0.137D-03 0.962D-02-0.586D-01 Coeff-Com: 0.239D+00-0.728D+00 0.154D+01 Coeff: 0.176D-05-0.649D-05 0.172D-04-0.535D-04 0.599D-04 0.140D-04 Coeff: -0.704D-04 0.103D-03-0.727D-03 0.137D-03 0.962D-02-0.586D-01 Coeff: 0.239D+00-0.728D+00 0.154D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=3.22D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.202812122170371 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.82D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.202812122170371 IErMin=16 ErrMin= 5.82D-09 ErrMax= 5.82D-09 EMaxC= 1.00D-01 BMatC= 4.20D-15 BMatP= 2.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.38D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.122D-06-0.165D-05 0.179D-04-0.403D-04 0.254D-04 0.120D-04 Coeff-Com: 0.234D-05 0.112D-03 0.119D-04-0.132D-02 0.863D-02-0.384D-01 Coeff-Com: 0.148D+00-0.645D+00 0.153D+01 Coeff: 0.122D-06-0.165D-05 0.179D-04-0.403D-04 0.254D-04 0.120D-04 Coeff: 0.234D-05 0.112D-03 0.119D-04-0.132D-02 0.863D-02-0.384D-01 Coeff: 0.148D+00-0.645D+00 0.153D+01 Gap= 0.261 Goal= None Shift= 0.000 RMSDP=5.31D-09 MaxDP=1.36D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.31D-09 MaxDP=1.36D-07 DE=-1.71D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.202812122170 A.U. after 17 cycles Convg = 0.5307D-08 -V/T = 1.0014 KE=-1.438978483609D+02 PE=-1.124879483560D+03 EE= 6.048010822389D+02 Leave Link 502 at Tue Nov 17 19:36:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:36:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:36:17 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.5646739217 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:36:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.049D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:36:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:36:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.901142565035 Leave Link 401 at Tue Nov 17 19:36:19 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:36:20 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000543 CU -0.000543 UV -0.000632 TOTAL -230.557154 ITN= 1 MaxIt= 64 E= -230.5554362818 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5575569259 DE=-2.12D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5579428742 DE=-3.86D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5580351020 DE=-9.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5580640285 DE=-2.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5580727124 DE=-8.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5580744624 DE=-1.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5580741418 DE= 3.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5580731698 DE= 9.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5580722178 DE= 9.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5580714084 DE= 8.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5580707880 DE= 6.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5580703250 DE= 4.63D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5580699900 DE= 3.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5580697497 DE= 2.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5580695793 DE= 1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5580694590 DE= 1.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5580693743 DE= 8.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5580693148 DE= 5.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5580692730 DE= 4.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5580692437 DE= 2.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5580692232 DE= 2.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5580692087 DE= 1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5580691985 DE= 1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5580691914 DE= 7.15D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5927975501 ( 1) 0.8205027 ( 3)-0.2368874 ( 4) 0.2314270 ( 2) 0.1887515 ( 13)-0.1687635 ( 31)-0.1600985 ( 9)-0.1450742 ( 64) 0.1170226 ( 6)-0.0953747 ( 36) 0.0828751 ( 17) 0.0808568 ( 5)-0.0760981 ( 101)-0.0717100 ( 20) 0.0544680 ( 43)-0.0543054 ( 69)-0.0542464 ( 67) 0.0513310 ( 41) 0.0491538 ( 23) 0.0491526 ( 30)-0.0485068 ( 73) 0.0482040 ( 78)-0.0458073 ( 47)-0.0449886 ( 22) 0.0438172 ( 105)-0.0406563 ( 62)-0.0391903 ( 24) 0.0362834 ( 48)-0.0349252 ( 7)-0.0345928 ( 42)-0.0343029 ( 21)-0.0324457 ( 57)-0.0323569 ( 60)-0.0290139 ( 84) 0.0264188 ( 88) 0.0261093 ( 37) 0.0253895 ( 135) 0.0247426 ( 171) 0.0247369 ( 142)-0.0242877 ( 160) 0.0237589 ( 85) 0.0231283 ( 14)-0.0226920 ( 38)-0.0224595 ( 33) 0.0223933 ( 50)-0.0222061 ( 137)-0.0214275 ( 45) 0.0212784 ( 19)-0.0210375 ( 29)-0.0203654 ( 93) 0.0199936 ( ( 2) EIGENVALUE -230.5580691864 ( 4) 0.8216982 ( 6)-0.2230509 ( 1)-0.2147759 ( 20) 0.2025967 ( 47)-0.1439814 ( 5)-0.1297390 ( 37) 0.1069846 ( 22) 0.1060011 ( 13) 0.1044250 ( 7)-0.1038715 ( 24) 0.1027034 ( 2)-0.0872433 ( 3) 0.0817677 ( 21)-0.0785624 ( 137)-0.0777206 ( 58) 0.0763829 ( 113) 0.0683967 ( 70)-0.0673871 ( 71)-0.0662664 ( 106) 0.0624867 ( 31) 0.0583111 ( 9) 0.0550727 ( 19)-0.0526691 ( 76) 0.0470237 ( 17)-0.0452645 ( 45) 0.0431779 ( 26) 0.0404029 ( 36)-0.0403500 ( 64)-0.0364120 ( 99)-0.0342317 ( 49)-0.0304551 ( 39)-0.0294546 ( 72)-0.0292964 ( 166)-0.0292522 ( 107)-0.0291960 ( 28) 0.0275389 ( 52)-0.0267513 ( 125)-0.0266400 ( 32)-0.0260922 ( 30) 0.0260313 ( 154)-0.0260072 ( 66) 0.0255413 ( 103) 0.0238095 ( 56) 0.0232300 ( 108)-0.0229912 ( 63) 0.0229117 ( 23)-0.0222448 ( 41)-0.0221534 ( 149) 0.0221391 ( 42) 0.0201477 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190830D+01 2 -0.817214D-02 0.104366D+01 3 -0.762033D-02 -0.134597D+00 0.178184D+01 4 -0.554034D-01 0.521999D+00 -0.299764D+00 0.974661D+00 5 -0.460558D-01 -0.290654D+00 0.288584D+00 0.861835D-01 0.191169D+00 6 -0.166377D-02 0.605895D-01 0.578821D-01 -0.217409D-01 0.491680D-02 6 6 0.100365D+00 Density Matrix for State 1 1 2 3 4 5 1 0.192930D+01 2 0.817214D-02 0.175474D+01 3 0.762031D-02 0.134596D+00 0.174601D+01 4 0.554034D-01 -0.521999D+00 0.299764D+00 0.313435D+00 5 0.460558D-01 0.290654D+00 -0.288584D+00 -0.861836D-01 0.179571D+00 6 0.166371D-02 -0.605895D-01 -0.578821D-01 0.217409D-01 -0.491679D-02 6 6 0.769421D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191880D+01 2 0.142036D-08 0.139920D+01 3 -0.660940D-08 -0.400858D-07 0.176393D+01 4 -0.347968D-08 -0.980677D-07 -0.846630D-08 0.644048D+00 5 0.354718D-07 0.204735D-07 0.577127D-07 -0.200572D-07 0.185370D+00 6 -0.287926D-07 0.163080D-07 0.450466D-08 -0.641122D-08 0.514881D-08 6 6 0.886536D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:41:49 2009, MaxMem= 104857600 cpu: 328.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:41:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:41:50 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= -0.0347284 Derivative Coupling -0.0019721842 0.0018227079 0.0013246941 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000759030 0.0008741074 0.0000025819 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0146833680 0.0358933184 0.0096430428 -0.0260236832 -0.0203151566 -0.0390005877 0.0267183757 -0.0171334030 0.0161546324 0.0479416662 -0.0469730340 0.0276419280 0.0056493630 0.0043772729 -0.0055276986 -0.0383726861 -0.0116008019 -0.0103977522 -0.0024945867 -0.0005048799 0.0015951791 0.0126848182 0.0542051779 -0.0097573111 -0.0052342232 -0.0065473305 0.0028677561 -0.0042893948 0.0059020213 0.0054535350 Unscaled Gradient Difference 0.0010361630 -0.0039280057 -0.0019312243 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002213827 -0.0016423041 0.0004290732 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071080546 -0.0637943449 -0.0154662359 0.0201304962 0.0357513947 0.0330255365 -0.0770539082 0.0296624841 -0.0616849308 -0.0653728194 -0.0305839223 0.0032701563 -0.0032367839 -0.0015055008 -0.0006197408 0.0446047060 0.0823165188 0.1062174141 0.0101577095 0.0030424112 -0.0120553682 0.0805131988 -0.0323858774 -0.0663093132 -0.0018112383 -0.0197552947 0.0023877418 -0.0162969610 0.0028224411 0.0127368912 Gradient of iOther State 0.0029872743 -0.0037278725 -0.0085812112 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017187943 0.0018183630 -0.0068463831 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0183276010 0.0172836654 0.0299980119 0.0089450408 -0.0205631394 0.0092451453 0.0419577548 -0.0025749866 0.0366536392 0.0163560375 0.0507442296 -0.0445564673 0.0006068244 -0.0006676534 0.0058342310 -0.0082666567 -0.0293955910 -0.0926893856 -0.0055793747 -0.0026115149 0.0109077217 -0.0940906542 -0.0285909663 0.0774414729 0.0000043120 0.0238562223 -0.0046646409 0.0170330465 -0.0055707562 -0.0127421340 Gradient of iVec State. 0.0040234373 -0.0076558782 -0.0105124354 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019401770 0.0001760589 -0.0064173099 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0254356556 -0.0465106795 0.0145317760 0.0290755371 0.0151882553 0.0422706819 -0.0350961534 0.0270874975 -0.0250312915 -0.0490167819 0.0201603073 -0.0412863110 -0.0026299595 -0.0021731542 0.0052144902 0.0363380493 0.0529209279 0.0135280285 0.0045783348 0.0004308963 -0.0011476464 -0.0135774553 -0.0609768437 0.0111321596 -0.0018069263 0.0041009275 -0.0022768991 0.0007360855 -0.0027483151 -0.0000052428 The angle between DerCp and UGrDif has cos=-0.465 and it is: 2.054 rad or :117.70 degrees. The length**2 of DerCp is:0.0159 and GrDif is:0.0561 But the length of DerCp is:0.1262 and GrDif is:0.2368 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1262) and UGrDif(L=0.2368) is 117.70 degs Angle of Force (L=0.1471) and UGrDif(L=0.2368) is 53.90 degs Angle of Force (L=0.1471) and DerCp (L=0.1262) is 154.42 degs Projected Gradient of iVec State. 0.0020412511 -0.0054239406 -0.0090146871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019812839 0.0012139080 -0.0064726758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0107594803 -0.0043842672 0.0256241555 0.0020502579 -0.0086068969 0.0013843505 0.0002434041 0.0070850551 -0.0016312488 0.0045792403 -0.0196093257 -0.0159001600 0.0030842334 0.0021193633 0.0001332844 -0.0055208502 0.0309974214 -0.0104898945 0.0008797636 -0.0004505108 0.0019661225 -0.0125675027 -0.0059706409 0.0109447745 -0.0064534861 0.0006438171 0.0000809837 -0.0010770757 0.0023860174 0.0033749952 Projected Ivec Gradient: RMS= 0.00520 MAX= 0.03100 Leave Link 1003 at Tue Nov 17 19:43:11 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.060976844 RMS 0.013430509 Leave Link 716 at Tue Nov 17 19:43:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:43:12 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= 85.469527451 ECS= 2.110268018 EG= 0.228025095 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.807820563 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 119.0922423980 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:43:14 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 Tue Nov 17 19:43:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:43:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:43:15 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= 0.211180167681405 DIIS: error= 4.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211180167681405 IErMin= 1 ErrMin= 4.41D-03 ErrMax= 4.41D-03 EMaxC= 1.00D-01 BMatC= 6.14D-04 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-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=1.81D-03 MaxDP=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208528032149545 Delta-E= -0.002652135532 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208528032149545 IErMin= 2 ErrMin= 1.98D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 6.14D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: -0.662D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D+00 0.165D+01 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=9.27D-03 DE=-2.65D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207711410807278 Delta-E= -0.000816621342 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207711410807278 IErMin= 3 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 5.92D-06 BMatP= 1.22D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: 0.269D+00-0.817D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.814D+00 0.155D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=2.88D-03 DE=-8.17D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207656933302559 Delta-E= -0.000054477505 Rises=F Damp=F DIIS: error= 9.16D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207656933302559 IErMin= 4 ErrMin= 9.16D-05 ErrMax= 9.16D-05 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 5.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-01 0.314D+00-0.748D+00 0.153D+01 Coeff: -0.984D-01 0.314D+00-0.748D+00 0.153D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=9.71D-04 DE=-5.45D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207648738718518 Delta-E= -0.000008194584 Rises=F Damp=F DIIS: error= 5.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207648738718518 IErMin= 5 ErrMin= 5.43D-05 ErrMax= 5.43D-05 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-02-0.288D-01 0.169D+00-0.979D+00 0.183D+01 Coeff: 0.536D-02-0.288D-01 0.169D+00-0.979D+00 0.183D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=8.01D-04 DE=-8.19D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207644123356388 Delta-E= -0.000004615362 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207644123356388 IErMin= 6 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 1.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-02-0.452D-02-0.836D-01 0.930D+00-0.267D+01 0.282D+01 Coeff: 0.411D-02-0.452D-02-0.836D-01 0.930D+00-0.267D+01 0.282D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=9.29D-04 DE=-4.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207641271367180 Delta-E= -0.000002851989 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207641271367180 IErMin= 7 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 7.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-02 0.275D-01-0.324D-01-0.161D+00 0.771D+00-0.127D+01 Coeff-Com: 0.168D+01 Coeff: -0.957D-02 0.275D-01-0.324D-01-0.161D+00 0.771D+00-0.127D+01 Coeff: 0.168D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.81D-05 MaxDP=3.84D-04 DE=-2.85D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207640881933770 Delta-E= -0.000000389433 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207640881933770 IErMin= 8 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-03-0.140D-02-0.119D-02 0.370D-01-0.131D+00 0.229D+00 Coeff-Com: -0.707D+00 0.157D+01 Coeff: 0.521D-03-0.140D-02-0.119D-02 0.370D-01-0.131D+00 0.229D+00 Coeff: -0.707D+00 0.157D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=1.53D-04 DE=-3.89D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207640828097951 Delta-E= -0.000000053836 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207640828097951 IErMin= 9 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 2.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-03 0.191D-02-0.380D-03-0.310D-01 0.110D+00-0.151D+00 Coeff-Com: 0.291D+00-0.845D+00 0.163D+01 Coeff: -0.716D-03 0.191D-02-0.380D-03-0.310D-01 0.110D+00-0.151D+00 Coeff: 0.291D+00-0.845D+00 0.163D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=4.05D-05 DE=-5.38D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207640823349436 Delta-E= -0.000000004749 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207640823349436 IErMin=10 ErrMin= 6.31D-07 ErrMax= 6.31D-07 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D-03-0.745D-03-0.617D-04 0.135D-01-0.479D-01 0.658D-01 Coeff-Com: -0.116D+00 0.328D+00-0.806D+00 0.156D+01 Coeff: 0.288D-03-0.745D-03-0.617D-04 0.135D-01-0.479D-01 0.658D-01 Coeff: -0.116D+00 0.328D+00-0.806D+00 0.156D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=9.33D-06 DE=-4.75D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207640823072751 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207640823072751 IErMin=11 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-03 0.336D-03-0.303D-04-0.570D-02 0.212D-01-0.295D-01 Coeff-Com: 0.521D-01-0.147D+00 0.372D+00-0.918D+00 0.165D+01 Coeff: -0.127D-03 0.336D-03-0.303D-04-0.570D-02 0.212D-01-0.295D-01 Coeff: 0.521D-01-0.147D+00 0.372D+00-0.918D+00 0.165D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=3.59D-06 DE=-2.77D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207640823051520 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 4.21D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207640823051520 IErMin=12 ErrMin= 4.21D-08 ErrMax= 4.21D-08 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04-0.171D-03 0.123D-03 0.179D-02-0.734D-02 0.103D-01 Coeff-Com: -0.185D-01 0.531D-01-0.135D+00 0.351D+00-0.801D+00 0.155D+01 Coeff: 0.616D-04-0.171D-03 0.123D-03 0.179D-02-0.734D-02 0.103D-01 Coeff: -0.185D-01 0.531D-01-0.135D+00 0.351D+00-0.801D+00 0.155D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=8.34D-08 MaxDP=7.07D-07 DE=-2.12D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207640823050198 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207640823050198 IErMin=13 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 1.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.632D-04-0.652D-04-0.456D-03 0.214D-02-0.307D-02 Coeff-Com: 0.575D-02-0.168D-01 0.432D-01-0.115D+00 0.287D+00-0.825D+00 Coeff-Com: 0.162D+01 Coeff: -0.223D-04 0.632D-04-0.652D-04-0.456D-03 0.214D-02-0.307D-02 Coeff: 0.575D-02-0.168D-01 0.432D-01-0.115D+00 0.287D+00-0.825D+00 Coeff: 0.162D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=3.19D-08 MaxDP=2.73D-07 DE=-1.32D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207640823049957 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.97D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207640823049957 IErMin=14 ErrMin= 4.97D-09 ErrMax= 4.97D-09 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.649D-05 0.157D-04-0.519D-04 0.628D-04-0.696D-04 Coeff-Com: -0.421D-04 0.339D-03-0.113D-02 0.537D-02-0.233D-01 0.159D+00 Coeff-Com: -0.639D+00 0.150D+01 Coeff: 0.208D-05-0.649D-05 0.157D-04-0.519D-04 0.628D-04-0.696D-04 Coeff: -0.421D-04 0.339D-03-0.113D-02 0.537D-02-0.233D-01 0.159D+00 Coeff: -0.639D+00 0.150D+01 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=9.81D-09 MaxDP=6.22D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=9.81D-09 MaxDP=6.22D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207640823050 A.U. after 15 cycles Convg = 0.9809D-08 -V/T = 1.0042 KE=-4.935069415458D+01 PE=-1.681238436518D+02 EE= 9.858993623136D+01 Leave Link 502 at Tue Nov 17 19:43:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:43:15 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.207640823050 ONIOM: gridpoint 2 method: high system: model energy: -230.558069186365 ONIOM: gridpoint 3 method: low system: real energy: 0.202812122170 ONIOM: extrapolated energy = -230.562897887245 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1263) and UGrDif(L=0.2373) is 117.94 degs Angle of Force (L=0.1473) and UGrDif(L=0.2373) is 53.13 degs Angle of Force (L=0.1473) and DerCp (L=0.1263) is 154.92 degs Conical Intersection: SCoef= 0.29269086 EDif= -0.03472836 (' Scaled Projected Gradient of iVec State. ') 0.0016955437 -0.0047464566 -0.0069292816 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014802590 0.0005357103 -0.0045961022 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0133908309 -0.0225895573 0.0194064716 0.0078807991 0.0017104499 0.0109444162 -0.0219684983 0.0156456322 -0.0194052254 -0.0143020952 -0.0283420294 -0.0149992480 0.0021446143 0.0016797864 -0.0000370315 0.0073703408 0.0547017616 0.0200904518 0.0038063789 0.0004257099 -0.0015052603 0.0112294070 -0.0171791584 -0.0107653777 -0.0069670947 -0.0050314904 0.0007639218 -0.0057604854 0.0031896419 0.0070322653 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:43:15 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 -0.001695544 0.004746457 0.006929282 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 -0.001480259 -0.000535710 0.004596102 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.013390831 0.022589557 -0.019406472 32 6 -0.007880799 -0.001710450 -0.010944416 33 6 0.021968498 -0.015645632 0.019405225 34 6 0.014302095 0.028342029 0.014999248 35 1 -0.002144614 -0.001679786 0.000037032 36 6 -0.007370341 -0.054701762 -0.020090452 37 1 -0.003806379 -0.000425710 0.001505260 38 6 -0.011229407 0.017179158 0.010765378 39 1 0.006967095 0.005031490 -0.000763922 40 1 0.005760485 -0.003189642 -0.007032265 ------------------------------------------------------------------- Cartesian Forces: Max 0.054701762 RMS 0.008095145 Leave Link 716 at Tue Nov 17 19:43:15 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041698510 RMS 0.004891899 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 --- 0.00295 0.00516 0.00524 0.00537 0.00542 Eigenvalues --- 0.00851 0.00874 0.01074 0.01319 0.01635 Eigenvalues --- 0.01851 0.02001 0.02115 0.02168 0.02362 Eigenvalues --- 0.02680 0.02783 0.03142 0.03477 0.03603 Eigenvalues --- 0.03626 0.03697 0.03892 0.04433 0.04500 Eigenvalues --- 0.04705 0.04797 0.04936 0.04955 0.04971 Eigenvalues --- 0.04976 0.05029 0.05295 0.05673 0.06290 Eigenvalues --- 0.06859 0.07266 0.07992 0.08099 0.08154 Eigenvalues --- 0.08192 0.08372 0.08521 0.08574 0.08593 Eigenvalues --- 0.08631 0.08697 0.09340 0.10589 0.10999 Eigenvalues --- 0.12076 0.12181 0.12247 0.12307 0.12379 Eigenvalues --- 0.12385 0.13290 0.13641 0.14415 0.15881 Eigenvalues --- 0.15945 0.15984 0.16085 0.16206 0.17181 Eigenvalues --- 0.18778 0.19988 0.21215 0.21914 0.21933 Eigenvalues --- 0.21943 0.21973 0.23076 0.23233 0.29525 Eigenvalues --- 0.29917 0.30026 0.30322 0.30422 0.30576 Eigenvalues --- 0.30634 0.30676 0.30766 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 0.34837 0.35783 Eigenvalues --- 0.36482 0.36489 0.36493 0.36978 0.40326 Eigenvalues --- 0.41954 0.44953 0.96722 4.884531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 81.59 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.218 Iteration 1 RMS(Cart)= 0.03858698 RMS(Int)= 0.00057318 Iteration 2 RMS(Cart)= 0.00137683 RMS(Int)= 0.00019328 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00019328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12408 -0.00003 0.00000 -0.00003 -0.00003 2.12405 R2 2.12551 0.00003 0.00000 0.00004 0.00004 2.12555 R3 2.86779 -0.00010 0.00000 -0.00120 -0.00121 2.86657 R4 2.83355 -0.00445 0.00000 -0.01630 -0.01616 2.81739 R5 2.12067 0.00002 0.00000 0.00002 0.00002 2.12069 R6 2.12119 0.00000 0.00000 -0.00001 -0.00001 2.12118 R7 2.87471 0.00022 0.00000 0.00075 0.00077 2.87548 R8 2.12097 0.00001 0.00000 0.00000 0.00000 2.12097 R9 2.11947 0.00000 0.00000 -0.00002 -0.00002 2.11945 R10 2.87642 0.00040 0.00000 0.00117 0.00093 2.87735 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12540 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87388 0.00023 0.00000 0.00112 0.00114 2.87502 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11989 0.00003 0.00000 0.00002 0.00002 2.11991 R16 2.88820 0.00048 0.00000 0.00194 0.00173 2.88993 R17 2.11919 0.00001 0.00000 0.00000 0.00000 2.11919 R18 2.12021 -0.00004 0.00000 -0.00002 -0.00002 2.12018 R19 2.87914 0.00005 0.00000 0.00159 0.00163 2.88077 R20 2.12530 0.00001 0.00000 0.00001 0.00001 2.12531 R21 2.11981 0.00002 0.00000 0.00001 0.00001 2.11982 R22 2.87871 0.00054 0.00000 0.00160 0.00137 2.88008 R23 2.11961 0.00000 0.00000 0.00001 0.00001 2.11962 R24 2.12105 -0.00002 0.00000 -0.00002 -0.00002 2.12104 R25 2.88267 -0.00004 0.00000 0.00148 0.00153 2.88420 R26 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87403 -0.00010 0.00000 -0.00059 -0.00058 2.87345 R29 2.12540 -0.00001 0.00000 -0.00002 -0.00002 2.12538 R30 2.12394 0.00002 0.00000 0.00002 0.00002 2.12396 R31 2.79292 0.00124 0.00000 0.00178 0.00192 2.79484 R32 2.63631 -0.00663 0.00000 -0.00137 -0.00129 2.63503 R33 2.69646 -0.03199 0.00000 -0.00696 -0.00715 2.68932 R34 2.83809 -0.01722 0.00000 0.00081 0.00097 2.83906 R35 2.03126 -0.00002 0.00000 -0.00038 -0.00038 2.03088 R36 2.77441 0.01070 0.00000 0.00250 0.00249 2.77689 R37 2.03164 -0.00047 0.00000 -0.00046 -0.00046 2.03117 R38 2.75950 -0.00023 0.00000 -0.01209 -0.01193 2.74758 R39 2.03032 -0.00046 0.00000 0.00065 0.00065 2.03097 R40 2.85643 -0.04170 0.00000 -0.00425 -0.00417 2.85226 R41 2.03012 0.00039 0.00000 0.00041 0.00041 2.03053 A1 1.89411 -0.00011 0.00000 0.00313 0.00309 1.89720 A2 1.90322 0.00018 0.00000 -0.00018 -0.00034 1.90288 A3 1.93960 -0.00002 0.00000 -0.00052 -0.00026 1.93934 A4 1.96639 0.00022 0.00000 0.00986 0.01013 1.97652 A5 1.56610 0.00063 0.00000 0.00948 0.00940 1.57549 A6 2.16010 -0.00078 0.00000 -0.01727 -0.01770 2.14240 A7 1.87665 0.00076 0.00000 -0.00301 -0.00330 1.87335 A8 1.93045 0.00003 0.00000 0.00602 0.00634 1.93679 A9 1.92921 -0.00131 0.00000 -0.00764 -0.00773 1.92147 A10 1.88009 -0.00020 0.00000 0.00115 0.00114 1.88124 A11 1.88637 -0.00013 0.00000 -0.00284 -0.00253 1.88383 A12 1.95801 0.00087 0.00000 0.00596 0.00567 1.96368 A13 1.89979 0.00002 0.00000 -0.00139 -0.00150 1.89829 A14 1.92595 0.00064 0.00000 0.00155 0.00128 1.92723 A15 1.93954 -0.00114 0.00000 -0.00146 -0.00084 1.93870 A16 1.87459 -0.00018 0.00000 0.00067 0.00077 1.87537 A17 1.89212 0.00072 0.00000 -0.00255 -0.00300 1.88912 A18 1.93010 -0.00002 0.00000 0.00310 0.00317 1.93327 A19 1.89434 -0.00013 0.00000 -0.00047 -0.00051 1.89383 A20 1.90381 -0.00089 0.00000 -0.00054 -0.00013 1.90369 A21 1.98859 0.00171 0.00000 0.00255 0.00192 1.99051 A22 1.86110 0.00026 0.00000 -0.00078 -0.00087 1.86023 A23 1.90528 -0.00077 0.00000 -0.00043 -0.00017 1.90512 A24 1.90644 -0.00026 0.00000 -0.00054 -0.00043 1.90601 A25 1.88470 0.00042 0.00000 -0.00294 -0.00303 1.88168 A26 1.93366 0.00020 0.00000 0.00166 0.00171 1.93537 A27 1.97738 -0.00105 0.00000 0.00263 0.00269 1.98007 A28 1.86049 -0.00017 0.00000 -0.00069 -0.00067 1.85981 A29 1.89063 -0.00006 0.00000 -0.00165 -0.00144 1.88919 A30 1.91257 0.00070 0.00000 0.00064 0.00039 1.91297 A31 1.88628 -0.00027 0.00000 -0.00187 -0.00158 1.88470 A32 1.91426 -0.00065 0.00000 0.00045 0.00064 1.91490 A33 1.98224 0.00152 0.00000 0.00344 0.00266 1.98489 A34 1.85763 0.00024 0.00000 -0.00121 -0.00132 1.85630 A35 1.88526 -0.00036 0.00000 -0.00269 -0.00253 1.88273 A36 1.93315 -0.00054 0.00000 0.00141 0.00173 1.93487 A37 1.91156 0.00020 0.00000 -0.00010 -0.00017 1.91139 A38 1.89898 0.00019 0.00000 -0.00127 -0.00137 1.89762 A39 1.98528 -0.00064 0.00000 0.00264 0.00293 1.98821 A40 1.86448 -0.00011 0.00000 -0.00023 -0.00019 1.86429 A41 1.90204 0.00001 0.00000 -0.00024 -0.00039 1.90165 A42 1.89765 0.00037 0.00000 -0.00097 -0.00100 1.89665 A43 1.91521 0.00025 0.00000 0.00228 0.00235 1.91756 A44 1.89681 -0.00024 0.00000 -0.00224 -0.00228 1.89452 A45 1.96279 -0.00004 0.00000 -0.00041 -0.00045 1.96234 A46 1.86868 0.00000 0.00000 -0.00001 -0.00001 1.86867 A47 1.91465 -0.00002 0.00000 0.00088 0.00088 1.91553 A48 1.90320 0.00004 0.00000 -0.00055 -0.00052 1.90267 A49 1.89896 0.00000 0.00000 -0.00336 -0.00325 1.89571 A50 1.93668 0.00030 0.00000 0.00536 0.00527 1.94195 A51 1.94652 -0.00051 0.00000 -0.00496 -0.00504 1.94148 A52 1.87764 -0.00008 0.00000 0.00073 0.00073 1.87837 A53 1.88899 -0.00013 0.00000 -0.00342 -0.00349 1.88550 A54 1.91306 0.00041 0.00000 0.00553 0.00562 1.91868 A55 1.93365 0.00017 0.00000 0.00303 0.00313 1.93678 A56 1.90271 0.00114 0.00000 0.00264 0.00243 1.90514 A57 1.86041 -0.00233 0.00000 -0.01376 -0.01359 1.84681 A58 1.88589 -0.00033 0.00000 0.00238 0.00239 1.88827 A59 1.95860 0.00091 0.00000 0.00545 0.00528 1.96388 A60 1.92226 0.00048 0.00000 0.00016 0.00022 1.92249 A61 2.13918 0.00275 0.00000 0.00271 0.00273 2.14191 A62 2.14692 0.00305 0.00000 0.00268 0.00250 2.14941 A63 1.96571 -0.00612 0.00000 0.00200 0.00171 1.96741 A64 2.04428 -0.00349 0.00000 -0.00367 -0.00362 2.04066 A65 2.12717 0.00307 0.00000 0.00615 0.00609 2.13326 A66 2.10888 0.00028 0.00000 -0.00160 -0.00165 2.10723 A67 2.06032 -0.00238 0.00000 -0.00600 -0.00591 2.05441 A68 2.11886 0.00267 0.00000 0.00490 0.00483 2.12369 A69 2.10245 -0.00034 0.00000 0.00068 0.00062 2.10308 A70 2.07438 0.00854 0.00000 -0.00099 -0.00084 2.07354 A71 2.12990 -0.00940 0.00000 -0.00519 -0.00529 2.12461 A72 2.07736 0.00065 0.00000 0.00682 0.00671 2.08406 A73 2.09523 0.01067 0.00000 0.00072 0.00094 2.09617 A74 2.08459 -0.00443 0.00000 0.00105 0.00094 2.08552 A75 2.10336 -0.00622 0.00000 -0.00177 -0.00188 2.10148 A76 1.96453 0.01321 0.00000 0.04205 0.04188 2.00641 A77 2.05555 0.00200 0.00000 0.02547 0.02472 2.08028 A78 1.52549 -0.02084 0.00000 -0.00778 -0.00835 1.51715 D1 2.76811 0.00014 0.00000 -0.02449 -0.02439 2.74371 D2 0.71960 -0.00008 0.00000 -0.02742 -0.02731 0.69229 D3 -1.45971 -0.00029 0.00000 -0.03392 -0.03357 -1.49328 D4 0.66397 0.00001 0.00000 -0.03470 -0.03470 0.62926 D5 -1.38454 -0.00021 0.00000 -0.03763 -0.03762 -1.42217 D6 2.71933 -0.00042 0.00000 -0.04413 -0.04389 2.67545 D7 -1.18341 -0.00053 0.00000 -0.04480 -0.04440 -1.22781 D8 3.05127 -0.00075 0.00000 -0.04773 -0.04732 3.00395 D9 0.87196 -0.00096 0.00000 -0.05423 -0.05359 0.81837 D10 1.15586 0.00826 0.00000 0.04445 0.04431 1.20017 D11 2.89076 -0.00859 0.00000 0.07309 0.07369 2.96445 D12 3.07230 0.00840 0.00000 0.05164 0.05148 3.12378 D13 -1.47598 -0.00845 0.00000 0.08028 0.08085 -1.39513 D14 -1.16163 0.00888 0.00000 0.06520 0.06493 -1.09670 D15 0.57327 -0.00797 0.00000 0.09383 0.09431 0.66758 D16 0.61262 -0.00042 0.00000 0.01886 0.01910 0.63173 D17 2.66565 -0.00026 0.00000 0.01974 0.01989 2.68554 D18 -1.46991 -0.00063 0.00000 0.02377 0.02425 -1.44566 D19 2.66202 -0.00031 0.00000 0.00925 0.00937 2.67139 D20 -1.56813 -0.00014 0.00000 0.01013 0.01015 -1.55799 D21 0.57949 -0.00052 0.00000 0.01416 0.01451 0.59400 D22 -1.55092 -0.00013 0.00000 0.01238 0.01252 -1.53840 D23 0.50211 0.00004 0.00000 0.01326 0.01330 0.51541 D24 2.64974 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1.44511 -0.00058 0.00000 -0.01047 -0.01016 1.43495 D43 -2.62259 0.00017 0.00000 0.01678 0.01672 -2.60588 D44 -0.60421 -0.00004 0.00000 0.01455 0.01461 -0.58961 D45 1.56919 -0.00014 0.00000 0.01929 0.01934 1.58852 D46 -0.53194 -0.00001 0.00000 0.01360 0.01361 -0.51834 D47 1.48644 -0.00022 0.00000 0.01138 0.01150 1.49794 D48 -2.62335 -0.00032 0.00000 0.01612 0.01623 -2.60712 D49 1.49135 0.00014 0.00000 0.01222 0.01221 1.50356 D50 -2.77346 -0.00008 0.00000 0.00999 0.01011 -2.76335 D51 -0.60006 -0.00017 0.00000 0.01473 0.01484 -0.58522 D52 -0.60694 0.00019 0.00000 -0.00499 -0.00493 -0.61187 D53 1.42525 0.00028 0.00000 -0.00604 -0.00602 1.41923 D54 -2.73988 0.00046 0.00000 -0.00644 -0.00633 -2.74621 D55 -2.69893 -0.00017 0.00000 -0.00294 -0.00285 -2.70177 D56 -0.66673 -0.00008 0.00000 -0.00399 -0.00394 -0.67067 D57 1.45132 0.00010 0.00000 -0.00439 -0.00425 1.44707 D58 1.55623 0.00005 0.00000 -0.00070 -0.00072 1.55551 D59 -2.69476 0.00014 0.00000 -0.00175 -0.00182 -2.69657 D60 -0.57670 0.00032 0.00000 -0.00215 -0.00213 -0.57883 D61 -1.14222 -0.00003 0.00000 0.00426 0.00426 -1.13796 D62 0.89581 -0.00003 0.00000 0.00424 0.00425 0.90006 D63 3.00468 -0.00016 0.00000 0.00177 0.00174 3.00643 D64 3.00279 0.00013 0.00000 0.00275 0.00276 3.00554 D65 -1.24237 0.00014 0.00000 0.00274 0.00274 -1.23962 D66 0.86650 0.00000 0.00000 0.00026 0.00024 0.86674 D67 0.97658 0.00005 0.00000 0.00369 0.00374 0.98032 D68 3.01461 0.00005 0.00000 0.00368 0.00373 3.01834 D69 -1.15970 -0.00008 0.00000 0.00120 0.00123 -1.15848 D70 0.53818 0.00021 0.00000 0.01942 0.01951 0.55769 D71 2.60070 0.00030 0.00000 0.02142 0.02151 2.62221 D72 -1.54422 0.00068 0.00000 0.02885 0.02893 -1.51530 D73 -1.59842 -0.00007 0.00000 0.01614 0.01617 -1.58225 D74 0.46410 0.00002 0.00000 0.01814 0.01817 0.48227 D75 2.60236 0.00040 0.00000 0.02556 0.02559 2.62795 D76 2.64338 -0.00009 0.00000 0.01596 0.01598 2.65936 D77 -1.57729 0.00000 0.00000 0.01796 0.01799 -1.55930 D78 0.56097 0.00038 0.00000 0.02539 0.02540 0.58638 D79 2.86674 -0.00059 0.00000 -0.04241 -0.04226 2.82448 D80 -1.34331 -0.00018 0.00000 -0.03602 -0.03590 -1.37920 D81 0.73120 -0.00031 0.00000 -0.04210 -0.04189 0.68931 D82 0.77844 -0.00020 0.00000 -0.03309 -0.03305 0.74539 D83 2.85157 0.00021 0.00000 -0.02670 -0.02669 2.82489 D84 -1.35711 0.00007 0.00000 -0.03278 -0.03268 -1.38979 D85 -1.26468 -0.00027 0.00000 -0.03507 -0.03503 -1.29971 D86 0.80845 0.00014 0.00000 -0.02868 -0.02867 0.77978 D87 2.88296 0.00001 0.00000 -0.03476 -0.03466 2.84829 D88 1.11147 -0.00206 0.00000 0.00625 0.00643 1.11790 D89 -1.74379 0.00031 0.00000 -0.02706 -0.02685 -1.77064 D90 -1.00829 -0.00127 0.00000 0.00834 0.00841 -0.99987 D91 2.41964 0.00110 0.00000 -0.02497 -0.02486 2.39478 D92 -3.11002 -0.00178 0.00000 0.00158 0.00169 -3.10833 D93 0.31790 0.00059 0.00000 -0.03173 -0.03159 0.28632 D94 -3.01319 -0.00075 0.00000 -0.02807 -0.02815 -3.04134 D95 0.04791 -0.00267 0.00000 -0.01572 -0.01578 0.03213 D96 -0.13110 -0.00168 0.00000 0.00221 0.00209 -0.12900 D97 2.93000 -0.00360 0.00000 0.01456 0.01446 2.94446 D98 3.07418 0.00338 0.00000 0.02676 0.02682 3.10099 D99 -0.00790 0.00443 0.00000 0.03491 0.03502 0.02712 D100 0.19341 0.00438 0.00000 -0.00368 -0.00362 0.18979 D101 -2.88867 0.00543 0.00000 0.00447 0.00459 -2.88408 D102 -0.72995 -0.00877 0.00000 -0.00983 -0.00997 -0.73993 D103 2.47197 -0.00464 0.00000 -0.02251 -0.02261 2.44936 D104 2.49124 -0.00701 0.00000 -0.02242 -0.02253 2.46871 D105 -0.59002 -0.00288 0.00000 -0.03511 -0.03516 -0.62519 D106 0.55941 0.01195 0.00000 0.00940 0.00968 0.56908 D107 -2.57983 0.00606 0.00000 0.01113 0.01116 -2.56867 D108 -2.64112 0.01102 0.00000 0.00148 0.00172 -2.63939 D109 0.50283 0.00513 0.00000 0.00321 0.00321 0.50604 D110 -2.98971 0.00442 0.00000 0.04212 0.04187 -2.94785 D111 1.21484 0.00924 0.00000 0.01013 0.01016 1.22500 D112 0.09339 0.00005 0.00000 0.05401 0.05379 0.14718 D113 -1.98524 0.00487 0.00000 0.02202 0.02209 -1.96316 D114 -3.13106 -0.01077 0.00000 -0.06056 -0.06081 3.09131 D115 -1.13763 -0.00687 0.00000 -0.01196 -0.01215 -1.14977 D116 0.00815 -0.00481 0.00000 -0.06230 -0.06231 -0.05416 D117 2.00159 -0.00091 0.00000 -0.01370 -0.01364 1.98794 Item Value Threshold Converged? Maximum Force 0.041699 0.000450 NO RMS Force 0.004892 0.000300 NO Maximum Displacement 0.214165 0.001800 NO RMS Displacement 0.038672 0.001200 NO Predicted change in Energy=-2.940097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:43:17 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 -0.495983 1.589350 1.807364 2 1 0 -0.786630 0.511657 1.675162 3 1 0 -1.204222 2.066723 2.539260 4 6 0 -0.488069 2.269334 0.451407 5 1 0 -0.617422 3.369916 0.628504 6 1 0 -1.349058 1.919831 -0.178282 7 6 0 0.855703 2.059258 -0.230887 8 1 0 1.230033 1.030800 0.017834 9 1 0 0.741814 2.115363 -1.345245 10 6 0 1.882545 3.071420 0.258521 11 1 0 1.822669 3.126875 1.380269 12 1 0 1.607756 4.088299 -0.127447 13 6 0 3.312597 2.750714 -0.149820 14 1 0 3.474564 3.159246 -1.181638 15 1 0 3.470475 1.642074 -0.216470 16 6 0 4.362432 3.363659 0.778007 17 1 0 5.278820 3.580037 0.168902 18 1 0 3.997235 4.352699 1.161688 19 6 0 4.770585 2.451881 1.929518 20 1 0 3.879874 1.856025 2.270781 21 1 0 5.529182 1.715581 1.554373 22 6 0 5.358674 3.191962 3.125022 23 1 0 6.327608 3.676535 2.834382 24 1 0 4.653611 4.014792 3.417645 25 6 0 5.579787 2.276088 4.325740 26 1 0 5.828199 1.247864 3.951053 27 1 0 6.442562 2.627166 4.952156 28 6 0 4.325965 2.175532 5.180102 29 1 0 4.368779 1.275619 5.853359 30 1 0 4.244483 3.092535 5.824871 31 6 0 3.194161 2.118708 4.229772 32 6 0 3.016237 1.067154 3.331485 33 6 0 2.369375 3.240061 3.933832 34 6 0 1.899619 1.204643 2.335815 35 1 0 3.679193 0.221889 3.300037 36 6 0 1.309737 3.063217 2.931219 37 1 0 2.547112 4.203722 4.375501 38 6 0 0.620176 1.728472 2.785941 39 1 0 2.009992 0.886463 1.315201 40 1 0 1.033665 3.889311 2.301991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124000 0.000000 3 H 1.124792 1.827369 0.000000 4 C 1.516925 2.162440 2.216542 0.000000 5 H 2.138895 3.048569 2.386134 1.122219 0.000000 6 H 2.186262 2.394689 2.725360 1.122480 1.813543 7 C 2.490449 2.953870 3.452109 1.521637 2.150924 8 H 2.548240 2.661424 3.654630 2.161903 3.042609 9 H 3.427503 3.745781 4.344974 2.182722 2.705016 10 C 3.202006 3.960272 3.967281 2.510051 2.544764 11 H 2.814701 3.706045 3.410169 2.633946 2.564813 12 H 3.796572 4.666353 4.370962 2.834817 2.457428 13 C 4.436735 5.014738 5.301004 3.877919 4.053918 14 H 5.211904 5.773111 6.076983 4.377355 4.479436 15 H 4.453254 4.793647 5.443083 4.063198 4.517778 16 C 5.273703 5.954128 5.980944 4.983129 4.982102 17 H 6.324219 6.962289 7.066721 5.920706 5.917860 18 H 5.314320 6.156510 5.846241 4.996284 4.748179 19 C 5.338129 5.891672 6.018176 5.465489 5.618367 20 H 4.408401 4.892683 5.095538 4.749724 5.021416 21 H 6.031796 6.430669 6.814105 6.142515 6.432325 22 C 6.211409 6.859365 6.684376 6.494911 6.479043 23 H 7.209196 7.872269 7.707597 7.356102 7.293378 24 H 5.915580 6.701076 6.235442 6.187250 5.998247 25 C 6.612776 7.118289 7.018413 7.199262 7.298727 26 H 6.686351 7.034034 7.219323 7.292885 7.555691 27 H 7.688315 8.214334 8.038001 8.271543 8.311980 28 C 5.913557 6.418077 6.129344 6.748650 6.825004 29 H 6.335173 6.679761 6.532031 7.331953 7.519800 30 H 6.393117 7.013780 6.444836 7.207554 7.121608 31 C 4.445834 4.995532 4.712356 5.278025 5.390994 32 C 3.864108 4.184947 4.408972 4.692574 5.080581 33 C 3.931538 4.744064 4.011502 4.608100 4.456794 34 C 2.483178 2.851776 3.227755 3.222672 3.733472 35 H 4.640056 4.761067 5.275408 5.447275 5.958865 36 C 2.587655 3.533114 2.732512 3.164147 3.018361 37 H 4.763475 5.660125 4.691594 5.324725 4.974887 38 C 1.490899 2.166465 1.871815 2.640225 2.980020 39 H 2.648808 2.844494 3.636276 2.983082 3.680000 40 H 2.806118 3.887793 2.895904 2.892172 2.407575 6 7 8 9 10 6 H 0.000000 7 C 2.209791 0.000000 8 H 2.735059 1.122368 0.000000 9 H 2.402453 1.121567 1.809037 0.000000 10 C 3.458354 1.522628 2.155883 2.188008 0.000000 11 H 3.734419 2.161169 2.569236 3.101585 1.124713 12 H 3.667095 2.166401 3.084166 2.474948 1.121839 13 C 4.735209 2.553627 2.706156 2.905449 1.521395 14 H 5.080374 2.995385 3.317669 2.929911 2.148556 15 H 4.827681 2.647883 2.334123 2.990606 2.188644 16 C 5.968270 3.875110 3.978947 4.378963 2.550511 17 H 6.841461 4.694312 4.786868 5.002233 3.435318 18 H 6.024716 4.131387 4.472227 4.678477 2.632356 19 C 6.494299 4.488630 4.267261 5.202721 3.393645 20 H 5.774401 3.930045 3.574692 4.794822 3.084752 21 H 7.096055 5.014646 4.616553 5.611284 4.100670 22 C 7.584445 5.729039 5.600974 6.515961 4.507197 23 H 8.431687 6.477129 6.396728 7.148960 5.172988 24 H 7.304217 5.617829 5.673077 6.449427 4.306834 25 C 8.271760 6.567102 6.247332 7.455996 5.553775 26 H 8.307585 6.547725 6.054788 7.394230 5.703362 27 H 9.355803 7.641953 7.352984 8.509860 6.559064 28 C 7.809196 6.429233 6.127334 7.445126 5.567304 29 H 8.336028 7.069218 6.630612 8.104316 6.380319 30 H 8.288594 7.015960 6.859981 8.039535 6.046772 31 C 6.333350 5.036804 4.773025 6.090552 4.289386 32 C 5.665803 4.282835 3.764589 5.305049 3.839981 33 C 5.699055 4.585889 4.638316 5.637602 3.711247 34 C 4.169662 2.899670 2.419008 3.964861 2.792901 35 H 6.345473 4.880107 4.174396 5.813096 4.538567 36 C 4.248001 3.348580 3.553151 4.416911 2.733402 37 H 6.413520 5.355222 5.548999 6.351951 4.321259 38 C 3.563863 3.044034 2.919091 4.151045 3.128088 39 H 3.818581 2.257924 1.520635 3.193187 2.430402 40 H 3.963328 3.129894 3.664290 4.066251 2.359092 11 12 13 14 15 11 H 0.000000 12 H 1.801036 0.000000 13 C 2.168537 2.167052 0.000000 14 H 3.048470 2.336542 1.121508 0.000000 15 H 2.733033 3.075981 1.121807 1.798159 0.000000 16 C 2.620912 2.988844 1.529287 2.161088 2.179088 17 H 3.690223 3.717912 2.157637 2.292676 2.678493 18 H 2.505825 2.727890 2.180628 2.681173 3.086143 19 C 3.073678 4.112475 2.557084 3.443737 2.636539 20 H 2.576852 3.987112 2.642268 3.712392 2.529782 21 H 3.969925 4.882202 2.981447 3.713674 2.716535 22 C 3.943568 5.044934 3.886608 4.700878 4.139204 23 H 4.765611 5.587395 4.341993 4.953369 4.648649 24 H 3.599101 4.674432 4.015348 4.824470 4.498488 25 C 4.849286 6.236346 5.039450 5.961806 5.048053 26 H 5.117019 6.520305 5.040236 5.961333 4.804426 27 H 5.861015 7.163283 5.986828 6.834877 6.043045 28 C 4.648685 6.262381 5.455806 6.493405 5.489938 29 H 5.469768 7.162713 6.271331 7.337496 6.146874 30 H 5.061705 6.585891 6.056582 7.048999 6.261048 31 C 3.319195 5.037988 4.426543 5.517671 4.480245 32 C 3.078036 4.803681 3.878362 4.995517 3.622824 33 C 2.613883 4.218241 4.219638 5.234119 4.581592 34 C 2.148015 3.803724 3.250419 4.321272 3.028710 35 H 3.946028 5.566653 4.293118 5.362401 3.798198 36 C 1.634808 3.239605 3.688076 4.648794 4.073865 37 H 3.264328 4.601331 4.814118 5.729999 5.338617 38 C 2.318930 3.877103 4.112518 5.092772 4.140790 39 H 2.249171 3.534796 2.705272 3.680315 2.247215 40 H 1.432972 2.504265 3.535719 4.315861 4.163023 16 17 18 19 20 16 C 0.000000 17 H 1.121426 0.000000 18 H 1.121953 1.795854 0.000000 19 C 1.524436 2.151931 2.191059 0.000000 20 H 2.175822 3.057313 2.734454 1.124665 0.000000 21 H 2.163380 2.336324 3.074972 1.121759 1.803658 22 C 2.555476 2.982553 2.656220 1.524073 2.168249 23 H 2.861554 2.866017 2.947159 2.177815 3.102145 24 H 2.734310 3.336800 2.373679 2.161225 2.564028 25 C 3.905275 4.366940 4.102195 2.535269 2.699817 26 H 4.085742 4.477222 4.557740 2.579692 2.643699 27 H 4.721534 5.014158 4.829569 3.458695 3.788377 28 C 4.559761 5.290812 4.582114 3.292469 2.960613 29 H 5.488092 6.200933 5.623010 4.116014 3.662071 30 H 5.055518 5.770399 4.836778 3.982587 3.780668 31 C 3.850902 4.792907 3.879276 2.808431 2.092092 32 C 3.688690 4.629881 4.057732 2.638318 1.579012 33 C 3.734540 4.770236 3.401863 3.225571 2.638731 34 C 3.626784 4.664441 3.960912 3.156442 2.085650 35 H 4.086340 4.862096 4.662325 2.835899 1.941659 36 C 3.747737 4.863241 3.466503 3.654395 2.915320 37 H 4.116195 5.054374 3.528973 3.741071 3.423125 38 C 4.550837 5.655100 4.574854 4.299148 3.302619 39 H 3.458187 4.388005 3.998436 3.232459 2.312930 40 H 3.698585 4.760994 3.209013 4.021133 3.498019 21 22 23 24 25 21 H 0.000000 22 C 2.162339 0.000000 23 H 2.474115 1.121657 0.000000 24 H 3.086224 1.122404 1.804683 0.000000 25 C 2.827933 1.526250 2.178218 2.169223 0.000000 26 H 2.460132 2.163863 2.719339 3.052880 1.122205 27 H 3.634581 2.198233 2.366295 2.735064 1.122512 28 C 3.847752 2.514552 3.429574 2.568362 1.520564 29 H 4.474526 3.477943 4.326156 3.676534 2.191141 30 H 4.667292 2.922413 3.691001 2.610111 2.167260 31 C 3.573877 2.656589 3.767284 2.526792 2.392737 32 C 3.145390 3.169298 4.245133 3.372979 3.003640 33 C 4.239133 3.097160 4.131211 2.466656 3.374845 34 C 3.747724 4.066614 5.095675 4.080658 4.318730 35 H 2.949732 3.416522 4.377843 3.917835 2.980613 36 C 4.638485 4.055616 5.056141 3.510498 4.560437 37 H 4.800246 3.239173 4.116446 2.321750 3.593796 38 C 5.061153 4.970930 6.030926 4.679199 5.221935 39 H 3.623444 4.450219 5.360431 4.603850 4.872149 40 H 5.049130 4.457508 5.324899 3.790045 5.231183 26 27 28 29 30 26 H 0.000000 27 H 1.811663 0.000000 28 C 2.151240 2.176215 0.000000 29 H 2.397800 2.634278 1.124701 0.000000 30 H 3.069554 2.410342 1.123949 1.821385 0.000000 31 C 2.788227 3.366374 1.478965 2.174066 2.143795 32 C 2.885073 4.098769 2.522156 2.869264 3.439147 33 C 3.991567 4.243050 2.552383 3.397239 2.667175 34 C 4.247894 5.432048 3.862609 4.298245 4.608258 35 H 2.468738 4.018838 2.787414 2.846986 3.864576 36 C 4.975145 5.533554 3.865630 4.592619 4.121507 37 H 4.436529 4.241768 2.815184 3.751843 2.493287 38 C 5.358355 6.276967 4.434495 4.864787 4.922537 39 H 4.653712 5.992092 4.686458 5.129347 5.495164 40 H 5.717010 6.154068 4.696786 5.528706 4.832690 31 32 33 34 35 31 C 0.000000 32 C 1.394397 0.000000 33 C 1.423125 2.345801 0.000000 34 C 2.469500 1.502365 2.630068 0.000000 35 H 2.167391 1.074696 3.350624 2.249981 0.000000 36 C 2.475760 2.656431 1.469469 2.038815 3.717996 37 H 2.187966 3.338879 1.074851 3.684298 4.277058 38 C 2.976966 2.544813 2.581134 1.453956 3.448431 39 H 3.378670 2.260660 3.539182 1.074743 2.677213 40 H 3.393982 3.599309 2.206480 2.821075 4.630864 36 37 38 39 40 36 C 0.000000 37 H 2.217611 0.000000 38 C 1.509352 3.516624 0.000000 39 H 2.800023 4.545123 2.191722 0.000000 40 H 1.074511 2.586275 2.252644 3.308182 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): 0.9322018 0.4424168 0.3426656 Leave Link 202 at Tue Nov 17 19:43:17 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 Tue Nov 17 19:43:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 571.461875435 ECS= 6.477624724 EG= 0.746203470 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 578.685703629 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 666.1255551375 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:43:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:43:18 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:43:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:43:18 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= 0.228578602476659 DIIS: error= 5.07D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.228578602476659 IErMin= 1 ErrMin= 5.07D-03 ErrMax= 5.07D-03 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.07D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.88D-04 MaxDP=1.22D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.222651531441784 Delta-E= -0.005927071035 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.222651531441784 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.522D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.21D-04 MaxDP=8.97D-03 DE=-5.93D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.221228365950424 Delta-E= -0.001423165491 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.221228365950424 IErMin= 3 ErrMin= 4.15D-04 ErrMax= 4.15D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 2.51D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.15D-03 Coeff-Com: 0.200D+00-0.732D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.199D+00-0.729D+00 0.153D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=3.16D-03 DE=-1.42D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.221128949822628 Delta-E= -0.000099416128 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.221128949822628 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 7.98D-07 BMatP= 1.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.761D-01 0.293D+00-0.739D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.760D-01 0.292D+00-0.738D+00 0.152D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=6.30D-05 MaxDP=1.09D-03 DE=-9.94D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.221119419681031 Delta-E= -0.000009530142 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.221119419681031 IErMin= 5 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 7.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.221D-01-0.823D-02-0.420D+00 0.141D+01 Coeff: -0.706D-02 0.221D-01-0.823D-02-0.420D+00 0.141D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=5.95D-04 DE=-9.53D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.221116126709831 Delta-E= -0.000003292971 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.221116126709831 IErMin= 6 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.385D-01 0.861D-01-0.114D-01-0.797D+00 0.175D+01 Coeff: 0.102D-01-0.385D-01 0.861D-01-0.114D-01-0.797D+00 0.175D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=4.75D-04 DE=-3.29D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.221114181139001 Delta-E= -0.000001945571 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.221114181139001 IErMin= 7 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 8.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.143D-01-0.340D-01 0.110D+00-0.164D+00-0.632D+00 Coeff-Com: 0.171D+01 Coeff: -0.387D-02 0.143D-01-0.340D-01 0.110D+00-0.164D+00-0.632D+00 Coeff: 0.171D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=4.29D-04 DE=-1.95D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.221113119569623 Delta-E= -0.000001061569 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.221113119569623 IErMin= 8 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02 0.113D-01-0.263D-01 0.652D-01-0.628D-01-0.112D+00 Coeff-Com: -0.282D+00 0.141D+01 Coeff: -0.311D-02 0.113D-01-0.263D-01 0.652D-01-0.628D-01-0.112D+00 Coeff: -0.282D+00 0.141D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.79D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.221112731799508 Delta-E= -0.000000387770 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.221112731799508 IErMin= 9 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-03 0.132D-02-0.363D-02 0.111D-01-0.120D-01 0.543D-01 Coeff-Com: -0.250D+00-0.191D+00 0.139D+01 Coeff: -0.358D-03 0.132D-02-0.363D-02 0.111D-01-0.120D-01 0.543D-01 Coeff: -0.250D+00-0.191D+00 0.139D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=1.94D-04 DE=-3.88D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.221112605403732 Delta-E= -0.000000126396 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.221112605403732 IErMin=10 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 2.19D-09 BMatP= 7.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-03 0.120D-02-0.192D-02-0.330D-03 0.728D-02 0.259D-01 Coeff-Com: -0.264D-02-0.243D+00-0.254D-01 0.124D+01 Coeff: -0.343D-03 0.120D-02-0.192D-02-0.330D-03 0.728D-02 0.259D-01 Coeff: -0.264D-02-0.243D+00-0.254D-01 0.124D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=8.53D-05 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.221112581772445 Delta-E= -0.000000023631 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.221112581772445 IErMin=11 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-04-0.180D-03 0.305D-03 0.902D-04-0.336D-02 0.128D-01 Coeff-Com: 0.208D-03 0.229D-01-0.137D+00-0.137D+00 0.124D+01 Coeff: 0.464D-04-0.180D-03 0.305D-03 0.902D-04-0.336D-02 0.128D-01 Coeff: 0.208D-03 0.229D-01-0.137D+00-0.137D+00 0.124D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.46D-05 DE=-2.36D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.221112579208239 Delta-E= -0.000000002564 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.221112579208239 IErMin=12 ErrMin= 4.33D-07 ErrMax= 4.33D-07 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.503D-04-0.606D-04-0.296D-03 0.763D-03-0.763D-03 Coeff-Com: 0.174D-02-0.421D-02 0.257D-01-0.957D-02-0.317D+00 0.130D+01 Coeff: -0.137D-04 0.503D-04-0.606D-04-0.296D-03 0.763D-03-0.763D-03 Coeff: 0.174D-02-0.421D-02 0.257D-01-0.957D-02-0.317D+00 0.130D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=4.71D-06 DE=-2.56D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.221112578985299 Delta-E= -0.000000000223 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.221112578985299 IErMin=13 ErrMin= 1.55D-07 ErrMax= 1.55D-07 EMaxC= 1.00D-01 BMatC= 3.17D-12 BMatP= 2.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-05 0.122D-04-0.318D-04 0.141D-03-0.353D-03 0.689D-03 Coeff-Com: -0.441D-03 0.158D-02-0.830D-02 0.267D-02 0.741D-01-0.518D+00 Coeff-Com: 0.145D+01 Coeff: -0.375D-05 0.122D-04-0.318D-04 0.141D-03-0.353D-03 0.689D-03 Coeff: -0.441D-03 0.158D-02-0.830D-02 0.267D-02 0.741D-01-0.518D+00 Coeff: 0.145D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.48D-06 DE=-2.23D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.221112578956195 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.221112578956195 IErMin=14 ErrMin= 6.02D-08 ErrMax= 6.02D-08 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 3.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-05 0.144D-04-0.346D-04 0.267D-04 0.950D-04-0.227D-03 Coeff-Com: -0.136D-03-0.600D-03 0.268D-02-0.746D-03-0.280D-01 0.193D+00 Coeff-Com: -0.755D+00 0.159D+01 Coeff: -0.350D-05 0.144D-04-0.346D-04 0.267D-04 0.950D-04-0.227D-03 Coeff: -0.136D-03-0.600D-03 0.268D-02-0.746D-03-0.280D-01 0.193D+00 Coeff: -0.755D+00 0.159D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=9.44D-07 DE=-2.91D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.221112578953807 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.221112578953807 IErMin=15 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 3.42D-14 BMatP= 3.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.231D-06-0.155D-05 0.347D-05 0.215D-04-0.902D-04 0.104D-03 Coeff-Com: 0.278D-04 0.176D-03-0.675D-03 0.233D-03 0.669D-02-0.452D-01 Coeff-Com: 0.206D+00-0.637D+00 0.147D+01 Coeff: 0.231D-06-0.155D-05 0.347D-05 0.215D-04-0.902D-04 0.104D-03 Coeff: 0.278D-04 0.176D-03-0.675D-03 0.233D-03 0.669D-02-0.452D-01 Coeff: 0.206D+00-0.637D+00 0.147D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=3.33D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.221112578953694 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.87D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.221112578953694 IErMin=16 ErrMin= 7.87D-09 ErrMax= 7.87D-09 EMaxC= 1.00D-01 BMatC= 5.42D-15 BMatP= 3.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.78D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.173D-06-0.526D-06-0.130D-05-0.442D-06 0.114D-04-0.217D-04 Coeff-Com: -0.532D-05 0.765D-04-0.847D-04-0.520D-03 0.542D-02-0.296D-01 Coeff-Com: 0.124D+00-0.627D+00 0.153D+01 Coeff: 0.173D-06-0.526D-06-0.130D-05-0.442D-06 0.114D-04-0.217D-04 Coeff: -0.532D-05 0.765D-04-0.847D-04-0.520D-03 0.542D-02-0.296D-01 Coeff: 0.124D+00-0.627D+00 0.153D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=5.89D-09 MaxDP=1.59D-07 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=5.89D-09 MaxDP=1.59D-07 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.221112578954 A.U. after 17 cycles Convg = 0.5893D-08 -V/T = 1.0015 KE=-1.439805851901D+02 PE=-1.128630922948D+03 EE= 6.067070655792D+02 Leave Link 502 at Tue Nov 17 19:43:18 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 Tue Nov 17 19:43:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:43:19 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 200.8639774490 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:43:19 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 2.004D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:43:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:43:19 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= -230.900991593146 Leave Link 401 at Tue Nov 17 19:43:20 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:43:22 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 -0.000575 CU -0.000553 UV -0.000668 TOTAL -230.557724 ITN= 1 MaxIt= 64 E= -230.5559279901 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5581809193 DE=-2.25D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5585876723 DE=-4.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5586968714 DE=-1.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5587253114 DE=-2.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5587303734 DE=-5.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5587307508 DE=-3.77D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5587296400 DE= 1.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5587282487 DE= 1.39D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5587270411 DE= 1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5587260619 DE= 9.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5587253335 DE= 7.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5587247981 DE= 5.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5587244155 DE= 3.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5587241431 DE= 2.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5587239511 DE= 1.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5587238160 DE= 1.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5587237213 DE= 9.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5587236548 DE= 6.65D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5587236082 DE= 4.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5587235756 DE= 3.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5587235527 DE= 2.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5587235366 DE= 1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5587235253 DE= 1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5587235173 DE= 7.96D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5902313767 ( 1) 0.8063005 ( 4) 0.2768918 ( 3)-0.2323999 ( 2) 0.1889032 ( 13)-0.1634691 ( 31)-0.1546269 ( 9)-0.1435950 ( 64) 0.1140074 ( 6)-0.1083412 ( 5)-0.0811546 ( 36) 0.0785992 ( 17) 0.0756255 ( 101)-0.0703743 ( 20) 0.0665763 ( 43)-0.0543515 ( 69)-0.0540716 ( 47)-0.0537425 ( 67) 0.0499429 ( 22) 0.0494126 ( 23) 0.0484496 ( 30)-0.0482167 ( 73) 0.0480455 ( 41) 0.0476506 ( 78)-0.0448318 ( 24) 0.0402874 ( 7)-0.0398371 ( 105)-0.0396015 ( 62)-0.0375746 ( 21)-0.0361731 ( 48)-0.0345693 ( 42)-0.0327170 ( 57)-0.0323159 ( 37) 0.0317631 ( 60)-0.0283453 ( 137)-0.0259386 ( 84) 0.0255647 ( 88) 0.0252598 ( 58) 0.0247821 ( 135) 0.0240355 ( 171) 0.0239612 ( 85) 0.0236076 ( 33) 0.0236019 ( 14)-0.0234503 ( 113) 0.0233375 ( 38)-0.0232068 ( 160) 0.0229903 ( 45) 0.0228294 ( 142)-0.0227955 ( 19)-0.0226376 ( 70)-0.0218282 ( ( 2) EIGENVALUE -230.5587235117 ( 4) 0.8092490 ( 1)-0.2574960 ( 6)-0.2199617 ( 20) 0.2005556 ( 47)-0.1410132 ( 5)-0.1180143 ( 13) 0.1141654 ( 37) 0.1071039 ( 22) 0.1026966 ( 2)-0.1001897 ( 7)-0.0990641 ( 24) 0.0970851 ( 3) 0.0958877 ( 137)-0.0770496 ( 58) 0.0756762 ( 21)-0.0744692 ( 113) 0.0672428 ( 31) 0.0667999 ( 9) 0.0658111 ( 70)-0.0656466 ( 71)-0.0649163 ( 106) 0.0606410 ( 17)-0.0494353 ( 19)-0.0483446 ( 36)-0.0453373 ( 76) 0.0453037 ( 64)-0.0420733 ( 45) 0.0403630 ( 26) 0.0389373 ( 99)-0.0325062 ( 30) 0.0298303 ( 107)-0.0286080 ( 166)-0.0283402 ( 72)-0.0281674 ( 39)-0.0281601 ( 32)-0.0275120 ( 28) 0.0268168 ( 125)-0.0261901 ( 49)-0.0261225 ( 66) 0.0259334 ( 41)-0.0255965 ( 23)-0.0255660 ( 154)-0.0251912 ( 52)-0.0244272 ( 101) 0.0227446 ( 103) 0.0226530 ( 63) 0.0224057 ( 42) 0.0222929 ( 48) 0.0220433 ( 108)-0.0219639 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191032D+01 2 -0.708898D-02 0.106448D+01 3 -0.685249D-02 -0.154893D+00 0.178048D+01 4 -0.464317D-01 0.608399D+00 -0.279694D+00 0.956728D+00 5 -0.511643D-01 -0.272271D+00 0.311508D+00 0.101169D+00 0.189901D+00 6 -0.791413D-03 0.694171D-01 0.502369D-01 -0.198630D-01 0.504280D-02 6 6 0.980959D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192941D+01 2 0.708899D-02 0.172997D+01 3 0.685248D-02 0.154893D+00 0.174706D+01 4 0.464317D-01 -0.608400D+00 0.279694D+00 0.338670D+00 5 0.511644D-01 0.272271D+00 -0.311508D+00 -0.101169D+00 0.177319D+00 6 0.791357D-03 -0.694170D-01 -0.502369D-01 0.198629D-01 -0.504279D-02 6 6 0.775688D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.191986D+01 2 0.372751D-08 0.139723D+01 3 -0.762624D-08 -0.389385D-07 0.176377D+01 4 -0.452738D-08 -0.888877D-07 -0.383670D-08 0.647699D+00 5 0.349463D-07 0.255497D-07 0.489450D-07 -0.217400D-07 0.183610D+00 6 -0.283266D-07 0.173643D-07 0.538761D-08 -0.721543D-08 0.340560D-08 6 6 0.878323D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:48:52 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 Tue Nov 17 19:48:52 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:48:52 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= -0.0315079 Derivative Coupling -0.0016518480 0.0014485866 0.0009752379 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000959658 0.0007522479 0.0000280887 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0145192218 0.0305883544 0.0098925618 -0.0234966788 -0.0166075826 -0.0369778966 0.0218647897 -0.0153513378 0.0113440305 0.0437071452 -0.0498509722 0.0263119188 0.0055626933 0.0045769612 -0.0055625345 -0.0351058334 -0.0054321565 -0.0037012001 -0.0019910908 -0.0003625549 0.0008133956 0.0163331992 0.0522339558 -0.0121809232 -0.0052215679 -0.0079088953 0.0026333125 -0.0055775525 0.0059133936 0.0064240087 Unscaled Gradient Difference 0.0015845128 -0.0035847301 -0.0030372666 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001744883 -0.0017889522 0.0003684363 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0112355489 -0.0705532377 -0.0191942558 0.0244440145 0.0398909215 0.0422724376 -0.0817995795 0.0347254291 -0.0639079183 -0.0735058651 -0.0227909566 -0.0042355815 -0.0047294219 -0.0026445399 0.0003960764 0.0503234347 0.0813240763 0.1121538459 0.0108680058 0.0037429792 -0.0124974615 0.0776192984 -0.0401571736 -0.0645929934 -0.0007571009 -0.0191044085 0.0008446969 -0.0154573359 0.0009405925 0.0114299839 Gradient of iOther State 0.0028520560 -0.0033986211 -0.0032676212 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017003186 0.0019404174 -0.0056876983 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0144491427 0.0222203538 0.0285137651 0.0070611047 -0.0236625130 0.0039540049 0.0453070199 -0.0062210813 0.0398057800 0.0170621504 0.0496938829 -0.0353727769 0.0010337323 -0.0004552803 0.0051709507 -0.0110434650 -0.0295869435 -0.0950558418 -0.0058650469 -0.0030969252 0.0108297165 -0.0893094238 -0.0270760300 0.0665918528 -0.0000015757 0.0240342305 -0.0032491302 0.0167539867 -0.0043914903 -0.0122330017 Gradient of iVec State. 0.0044365688 -0.0069833512 -0.0063048878 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0018748069 0.0001514652 -0.0053192620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0256846916 -0.0483328839 0.0093195093 0.0315051192 0.0162284085 0.0462264425 -0.0364925596 0.0285043478 -0.0241021383 -0.0564437146 0.0269029263 -0.0396083584 -0.0036956896 -0.0030998202 0.0055670272 0.0392799697 0.0517371328 0.0170980041 0.0050029589 0.0006460540 -0.0016677450 -0.0116901254 -0.0672332036 0.0019988595 -0.0007586766 0.0049298220 -0.0024044334 0.0012966508 -0.0034508978 -0.0008030177 The angle between DerCp and UGrDif has cos=-0.439 and it is: 2.025 rad or :116.05 degrees. The length**2 of DerCp is:0.0141 and GrDif is:0.0620 But the length of DerCp is:0.1187 and GrDif is:0.2490 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1187) and UGrDif(L=0.2490) is 116.05 degs Angle of Force (L=0.1553) and UGrDif(L=0.2490) is 47.94 degs Angle of Force (L=0.1553) and DerCp (L=0.1187) is 153.27 degs Projected Gradient of iVec State. 0.0024926136 -0.0048074877 -0.0047061253 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0019305399 0.0012658078 -0.0053710593 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0091756346 -0.0034908667 0.0230442325 0.0034445011 -0.0084581644 0.0012497350 0.0022927026 0.0061461294 0.0006279895 0.0017699679 -0.0166098417 -0.0131511796 0.0027205262 0.0019118362 0.0000809514 -0.0056068508 0.0290095694 -0.0105652703 0.0007372634 -0.0005092637 0.0018041398 -0.0124890186 -0.0078972279 0.0040339071 -0.0056661978 0.0013505209 -0.0000288386 -0.0008016822 0.0020889883 0.0029815179 Projected Ivec Gradient: RMS= 0.00463 MAX= 0.02901 Leave Link 1003 at Tue Nov 17 19:50:13 2009, MaxMem= 104857600 cpu: 80.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.067233204 RMS 0.014177272 Leave Link 716 at Tue Nov 17 19:50:13 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:50:14 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= 85.556342275 ECS= 2.121034403 EG= 0.228204557 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.905581234 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 119.1900030688 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:50:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:50:17 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= 0.211611800459238 DIIS: error= 4.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211611800459238 IErMin= 1 ErrMin= 4.74D-03 ErrMax= 4.74D-03 EMaxC= 1.00D-01 BMatC= 6.45D-04 BMatP= 6.45D-04 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.85D-03 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.208833268106289 Delta-E= -0.002778532353 Rises=F Damp=F DIIS: error= 2.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.208833268106289 IErMin= 2 ErrMin= 2.12D-03 ErrMax= 2.12D-03 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 6.45D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: -0.664D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.650D+00 0.165D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=9.18D-03 DE=-2.78D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.207983492289074 Delta-E= -0.000849775817 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.207983492289074 IErMin= 3 ErrMin= 3.74D-04 ErrMax= 3.74D-04 EMaxC= 1.00D-01 BMatC= 5.97D-06 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.271D+00-0.820D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.270D+00-0.817D+00 0.155D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.40D-04 MaxDP=2.75D-03 DE=-8.50D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.207930258704096 Delta-E= -0.000053233585 Rises=F Damp=F DIIS: error= 9.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.207930258704096 IErMin= 4 ErrMin= 9.29D-05 ErrMax= 9.29D-05 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 5.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.324D+00-0.758D+00 0.154D+01 Coeff: -0.102D+00 0.324D+00-0.758D+00 0.154D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=8.96D-04 DE=-5.32D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.207923293878778 Delta-E= -0.000006964825 Rises=F Damp=F DIIS: error= 4.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.207923293878778 IErMin= 5 ErrMin= 4.84D-05 ErrMax= 4.84D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 4.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.475D-01 0.184D+00-0.887D+00 0.174D+01 Coeff: 0.126D-01-0.475D-01 0.184D+00-0.887D+00 0.174D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=6.92D-04 DE=-6.96D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.207919771114021 Delta-E= -0.000003522765 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.207919771114021 IErMin= 6 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.797D-02-0.919D-01 0.847D+00-0.264D+01 0.288D+01 Coeff: -0.115D-02 0.797D-02-0.919D-01 0.847D+00-0.264D+01 0.288D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=8.39D-04 DE=-3.52D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.207917274516674 Delta-E= -0.000002496597 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.207917274516674 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 6.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.373D-01-0.476D-01-0.195D+00 0.105D+01-0.168D+01 Coeff-Com: 0.185D+01 Coeff: -0.129D-01 0.373D-01-0.476D-01-0.195D+00 0.105D+01-0.168D+01 Coeff: 0.185D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=4.13D-04 DE=-2.50D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.207916844532051 Delta-E= -0.000000429985 Rises=F Damp=F DIIS: error= 6.56D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.207916844532051 IErMin= 8 ErrMin= 6.56D-06 ErrMax= 6.56D-06 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-02-0.129D-01 0.159D-01 0.652D-01-0.330D+00 0.526D+00 Coeff-Com: -0.954D+00 0.168D+01 Coeff: 0.456D-02-0.129D-01 0.159D-01 0.652D-01-0.330D+00 0.526D+00 Coeff: -0.954D+00 0.168D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=1.74D-04 DE=-4.30D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.207916783253182 Delta-E= -0.000000061279 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.207916783253182 IErMin= 9 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 2.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-02 0.559D-02-0.824D-02-0.155D-01 0.105D+00-0.156D+00 Coeff-Com: 0.260D+00-0.702D+00 0.151D+01 Coeff: -0.192D-02 0.559D-02-0.824D-02-0.155D-01 0.105D+00-0.156D+00 Coeff: 0.260D+00-0.702D+00 0.151D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=3.81D-05 DE=-6.13D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.207916778547656 Delta-E= -0.000000004706 Rises=F Damp=F DIIS: error= 7.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.207916778547656 IErMin=10 ErrMin= 7.00D-07 ErrMax= 7.00D-07 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 3.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-03-0.192D-02 0.318D-02 0.116D-02-0.264D-01 0.468D-01 Coeff-Com: -0.992D-01 0.281D+00-0.840D+00 0.163D+01 Coeff: 0.661D-03-0.192D-02 0.318D-02 0.116D-02-0.264D-01 0.468D-01 Coeff: -0.992D-01 0.281D+00-0.840D+00 0.163D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.09D-05 DE=-4.71D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.207916778084993 Delta-E= -0.000000000463 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.207916778084993 IErMin=11 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.362D-03-0.852D-03 0.224D-02-0.160D-02-0.110D-02 Coeff-Com: 0.150D-01-0.559D-01 0.222D+00-0.666D+00 0.149D+01 Coeff: -0.119D-03 0.362D-03-0.852D-03 0.224D-02-0.160D-02-0.110D-02 Coeff: 0.150D-01-0.559D-01 0.222D+00-0.666D+00 0.149D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=4.13D-06 DE=-4.63D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.207916778059087 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.207916778059087 IErMin=12 ErrMin= 5.37D-08 ErrMax= 5.37D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-04-0.721D-04 0.248D-03-0.123D-02 0.247D-02-0.255D-02 Coeff-Com: -0.113D-02 0.112D-01-0.588D-01 0.212D+00-0.694D+00 0.153D+01 Coeff: 0.217D-04-0.721D-04 0.248D-03-0.123D-02 0.247D-02-0.255D-02 Coeff: -0.113D-02 0.112D-01-0.588D-01 0.212D+00-0.694D+00 0.153D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=9.40D-07 DE=-2.59D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.207916778056571 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.207916778056571 IErMin=13 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-05 0.187D-06-0.673D-04 0.669D-03-0.183D-02 0.230D-02 Coeff-Com: -0.161D-02 0.635D-03 0.108D-01-0.619D-01 0.269D+00-0.888D+00 Coeff-Com: 0.167D+01 Coeff: 0.149D-05 0.187D-06-0.673D-04 0.669D-03-0.183D-02 0.230D-02 Coeff: -0.161D-02 0.635D-03 0.108D-01-0.619D-01 0.269D+00-0.888D+00 Coeff: 0.167D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=4.14D-08 MaxDP=3.64D-07 DE=-2.52D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.207916778056386 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.26D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.207916778056386 IErMin=14 ErrMin= 6.26D-09 ErrMax= 6.26D-09 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 2.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-05 0.501D-05 0.167D-04-0.257D-03 0.761D-03-0.101D-02 Coeff-Com: 0.912D-03-0.113D-02-0.129D-02 0.167D-01-0.866D-01 0.342D+00 Coeff-Com: -0.907D+00 0.164D+01 Coeff: -0.229D-05 0.501D-05 0.167D-04-0.257D-03 0.761D-03-0.101D-02 Coeff: 0.912D-03-0.113D-02-0.129D-02 0.167D-01-0.866D-01 0.342D+00 Coeff: -0.907D+00 0.164D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=7.51D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.207916778056230 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.52D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.207916778056230 IErMin=15 ErrMin= 1.52D-09 ErrMax= 1.52D-09 EMaxC= 1.00D-01 BMatC= 1.78D-16 BMatP= 2.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.292D-05-0.557D-05 0.109D-03-0.341D-03 0.466D-03 Coeff-Com: -0.486D-03 0.773D-03-0.486D-03-0.407D-02 0.279D-01-0.122D+00 Coeff-Com: 0.371D+00-0.911D+00 0.164D+01 Coeff: 0.124D-05-0.292D-05-0.557D-05 0.109D-03-0.341D-03 0.466D-03 Coeff: -0.486D-03 0.773D-03-0.486D-03-0.407D-02 0.279D-01-0.122D+00 Coeff: 0.371D+00-0.911D+00 0.164D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=2.11D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=3.16D-09 MaxDP=2.11D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.207916778056 A.U. after 16 cycles Convg = 0.3160D-08 -V/T = 1.0042 KE=-4.936631822412D+01 PE=-1.682923650090D+02 EE= 9.867659694241D+01 Leave Link 502 at Tue Nov 17 19:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:50:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.207916778056 ONIOM: gridpoint 2 method: high system: model energy: -230.558723511696 ONIOM: gridpoint 3 method: low system: real energy: 0.221112578954 ONIOM: extrapolated energy = -230.545527710798 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=0.1188) and UGrDif(L=0.2496) is 116.22 degs Angle of Force (L=0.1558) and UGrDif(L=0.2496) is 47.48 degs Angle of Force (L=0.1558) and DerCp (L=0.1188) is 153.46 degs Conical Intersection: SCoef= 0.25247123 EDif= -0.03150787 (' Scaled Projected Gradient of iVec State. ') 0.0020900485 -0.0041270479 -0.0039549395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0014290306 0.0005934368 -0.0038214864 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0125179888 -0.0208541899 0.0168018858 0.0095334841 0.0014873462 0.0117812290 -0.0181062641 0.0148034330 -0.0153115022 -0.0165510865 -0.0223158235 -0.0141973412 0.0015428389 0.0012538996 0.0001775358 0.0069339935 0.0492964946 0.0174139013 0.0034478649 0.0004244066 -0.0013134581 0.0076795635 -0.0194690725 -0.0135944793 -0.0058571766 -0.0034189059 0.0001829562 -0.0046602857 0.0023260229 0.0058356986 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:50:17 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 -0.002090048 0.004127048 0.003954940 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 -0.001429031 -0.000593437 0.003821486 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.012517989 0.020854190 -0.016801886 32 6 -0.009533484 -0.001487346 -0.011781229 33 6 0.018106264 -0.014803433 0.015311502 34 6 0.016551086 0.022315824 0.014197341 35 1 -0.001542839 -0.001253900 -0.000177536 36 6 -0.006933993 -0.049296495 -0.017413901 37 1 -0.003447865 -0.000424407 0.001313458 38 6 -0.007679564 0.019469073 0.013594479 39 1 0.005857177 0.003418906 -0.000182956 40 1 0.004660286 -0.002326023 -0.005835699 ------------------------------------------------------------------- Cartesian Forces: Max 0.049296495 RMS 0.007328055 Leave Link 716 at Tue Nov 17 19:50:17 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039702942 RMS 0.004318638 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 --- 0.00274 0.00515 0.00524 0.00535 0.00542 Eigenvalues --- 0.00850 0.00878 0.01073 0.01305 0.01617 Eigenvalues --- 0.01781 0.02002 0.02119 0.02193 0.02276 Eigenvalues --- 0.02665 0.02846 0.03117 0.03518 0.03592 Eigenvalues --- 0.03627 0.03709 0.03898 0.04420 0.04543 Eigenvalues --- 0.04696 0.04795 0.04939 0.04953 0.04972 Eigenvalues --- 0.04980 0.05045 0.05309 0.05670 0.06270 Eigenvalues --- 0.06878 0.07361 0.07924 0.08024 0.08140 Eigenvalues --- 0.08153 0.08369 0.08548 0.08595 0.08607 Eigenvalues --- 0.08620 0.08650 0.09354 0.10683 0.10871 Eigenvalues --- 0.12054 0.12140 0.12252 0.12318 0.12396 Eigenvalues --- 0.12405 0.13226 0.13681 0.14551 0.15933 Eigenvalues --- 0.15948 0.15986 0.16107 0.16282 0.17205 Eigenvalues --- 0.18747 0.19973 0.21437 0.21906 0.21933 Eigenvalues --- 0.21944 0.21999 0.23158 0.23353 0.29484 Eigenvalues --- 0.29922 0.30042 0.30318 0.30424 0.30576 Eigenvalues --- 0.30633 0.30677 0.30766 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 0.34844 0.35873 Eigenvalues --- 0.36482 0.36489 0.36493 0.37025 0.40297 Eigenvalues --- 0.42054 0.44957 1.02512 4.726891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 82.75 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.03843667 RMS(Int)= 0.00056504 Iteration 2 RMS(Cart)= 0.00132468 RMS(Int)= 0.00018293 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00018293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12405 -0.00003 0.00000 -0.00002 -0.00002 2.12403 R2 2.12555 0.00002 0.00000 0.00005 0.00005 2.12560 R3 2.86657 -0.00004 0.00000 -0.00109 -0.00109 2.86549 R4 2.81739 -0.00165 0.00000 -0.01192 -0.01179 2.80560 R5 2.12069 0.00001 0.00000 0.00002 0.00002 2.12071 R6 2.12118 0.00000 0.00000 -0.00001 -0.00001 2.12117 R7 2.87548 0.00015 0.00000 0.00073 0.00075 2.87622 R8 2.12097 0.00001 0.00000 0.00000 0.00000 2.12097 R9 2.11945 0.00000 0.00000 -0.00002 -0.00002 2.11944 R10 2.87735 0.00022 0.00000 0.00096 0.00073 2.87808 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12540 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87502 0.00015 0.00000 0.00108 0.00109 2.87611 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11991 0.00003 0.00000 0.00002 0.00002 2.11993 R16 2.88993 0.00028 0.00000 0.00173 0.00153 2.89146 R17 2.11919 0.00001 0.00000 0.00000 0.00000 2.11918 R18 2.12018 -0.00004 0.00000 -0.00002 -0.00002 2.12016 R19 2.88077 -0.00003 0.00000 0.00150 0.00154 2.88230 R20 2.12531 0.00001 0.00000 0.00001 0.00001 2.12532 R21 2.11982 0.00002 0.00000 0.00001 0.00001 2.11982 R22 2.88008 0.00035 0.00000 0.00138 0.00116 2.88124 R23 2.11962 0.00000 0.00000 0.00001 0.00001 2.11964 R24 2.12104 -0.00002 0.00000 -0.00002 -0.00002 2.12102 R25 2.88420 -0.00010 0.00000 0.00141 0.00145 2.88565 R26 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R28 2.87345 -0.00007 0.00000 -0.00058 -0.00056 2.87289 R29 2.12538 -0.00001 0.00000 -0.00003 -0.00003 2.12535 R30 2.12396 0.00002 0.00000 0.00002 0.00002 2.12398 R31 2.79484 0.00111 0.00000 0.00175 0.00187 2.79671 R32 2.63503 -0.00533 0.00000 -0.00145 -0.00135 2.63368 R33 2.68932 -0.02831 0.00000 -0.00662 -0.00678 2.68254 R34 2.83906 -0.01870 0.00000 -0.00048 -0.00033 2.83873 R35 2.03088 0.00002 0.00000 -0.00030 -0.00030 2.03058 R36 2.77689 0.00703 0.00000 0.00184 0.00182 2.77871 R37 2.03117 -0.00039 0.00000 -0.00039 -0.00039 2.03078 R38 2.74758 0.00237 0.00000 -0.00868 -0.00853 2.73905 R39 2.03097 -0.00026 0.00000 0.00062 0.00062 2.03159 R40 2.85226 -0.03970 0.00000 -0.00563 -0.00558 2.84668 R41 2.03053 0.00045 0.00000 0.00045 0.00045 2.03098 A1 1.89720 -0.00006 0.00000 0.00283 0.00280 1.89999 A2 1.90288 0.00004 0.00000 -0.00037 -0.00051 1.90236 A3 1.93934 -0.00010 0.00000 -0.00032 -0.00005 1.93929 A4 1.97652 0.00017 0.00000 0.00963 0.00987 1.98639 A5 1.57549 0.00042 0.00000 0.00889 0.00880 1.58429 A6 2.14240 -0.00039 0.00000 -0.01681 -0.01720 2.12520 A7 1.87335 0.00060 0.00000 -0.00317 -0.00344 1.86990 A8 1.93679 -0.00001 0.00000 0.00589 0.00620 1.94299 A9 1.92147 -0.00097 0.00000 -0.00708 -0.00718 1.91429 A10 1.88124 -0.00015 0.00000 0.00103 0.00102 1.88226 A11 1.88383 -0.00011 0.00000 -0.00257 -0.00227 1.88157 A12 1.96368 0.00066 0.00000 0.00544 0.00516 1.96884 A13 1.89829 0.00005 0.00000 -0.00131 -0.00143 1.89686 A14 1.92723 0.00055 0.00000 0.00118 0.00092 1.92814 A15 1.93870 -0.00104 0.00000 -0.00100 -0.00037 1.93833 A16 1.87537 -0.00016 0.00000 0.00073 0.00084 1.87620 A17 1.88912 0.00062 0.00000 -0.00272 -0.00315 1.88597 A18 1.93327 0.00002 0.00000 0.00300 0.00306 1.93632 A19 1.89383 -0.00017 0.00000 -0.00051 -0.00052 1.89332 A20 1.90369 -0.00074 0.00000 -0.00021 0.00019 1.90388 A21 1.99051 0.00152 0.00000 0.00201 0.00135 1.99187 A22 1.86023 0.00023 0.00000 -0.00082 -0.00091 1.85932 A23 1.90512 -0.00066 0.00000 -0.00015 0.00010 1.90522 A24 1.90601 -0.00026 0.00000 -0.00051 -0.00038 1.90563 A25 1.88168 0.00043 0.00000 -0.00286 -0.00294 1.87873 A26 1.93537 0.00028 0.00000 0.00156 0.00159 1.93696 A27 1.98007 -0.00122 0.00000 0.00263 0.00271 1.98278 A28 1.85981 -0.00019 0.00000 -0.00066 -0.00065 1.85916 A29 1.88919 0.00008 0.00000 -0.00136 -0.00117 1.88802 A30 1.91297 0.00066 0.00000 0.00035 0.00012 1.91309 A31 1.88470 -0.00011 0.00000 -0.00162 -0.00136 1.88334 A32 1.91490 -0.00054 0.00000 0.00054 0.00073 1.91562 A33 1.98489 0.00107 0.00000 0.00281 0.00205 1.98694 A34 1.85630 0.00017 0.00000 -0.00123 -0.00134 1.85496 A35 1.88273 -0.00026 0.00000 -0.00247 -0.00231 1.88041 A36 1.93487 -0.00038 0.00000 0.00155 0.00183 1.93670 A37 1.91139 0.00019 0.00000 -0.00023 -0.00031 1.91107 A38 1.89762 0.00014 0.00000 -0.00123 -0.00130 1.89631 A39 1.98821 -0.00054 0.00000 0.00278 0.00304 1.99125 A40 1.86429 -0.00009 0.00000 -0.00021 -0.00017 1.86412 A41 1.90165 -0.00005 0.00000 -0.00039 -0.00052 1.90113 A42 1.89665 0.00038 0.00000 -0.00090 -0.00093 1.89572 A43 1.91756 0.00028 0.00000 0.00241 0.00246 1.92003 A44 1.89452 -0.00022 0.00000 -0.00229 -0.00233 1.89219 A45 1.96234 -0.00013 0.00000 -0.00062 -0.00066 1.96168 A46 1.86867 -0.00001 0.00000 0.00002 0.00002 1.86869 A47 1.91553 -0.00001 0.00000 0.00100 0.00101 1.91654 A48 1.90267 0.00009 0.00000 -0.00056 -0.00055 1.90212 A49 1.89571 0.00000 0.00000 -0.00337 -0.00326 1.89245 A50 1.94195 0.00019 0.00000 0.00541 0.00533 1.94729 A51 1.94148 -0.00033 0.00000 -0.00509 -0.00520 1.93629 A52 1.87837 -0.00005 0.00000 0.00070 0.00070 1.87907 A53 1.88550 -0.00019 0.00000 -0.00353 -0.00358 1.88192 A54 1.91868 0.00036 0.00000 0.00566 0.00575 1.92443 A55 1.93678 0.00001 0.00000 0.00280 0.00291 1.93969 A56 1.90514 0.00095 0.00000 0.00254 0.00233 1.90748 A57 1.84681 -0.00170 0.00000 -0.01304 -0.01290 1.83391 A58 1.88827 -0.00025 0.00000 0.00223 0.00224 1.89051 A59 1.96388 0.00066 0.00000 0.00527 0.00511 1.96898 A60 1.92249 0.00035 0.00000 0.00001 0.00007 1.92256 A61 2.14191 0.00197 0.00000 0.00315 0.00309 2.14500 A62 2.14941 0.00235 0.00000 0.00209 0.00183 2.15125 A63 1.96741 -0.00450 0.00000 0.00247 0.00217 1.96959 A64 2.04066 -0.00344 0.00000 -0.00291 -0.00286 2.03780 A65 2.13326 0.00286 0.00000 0.00541 0.00533 2.13859 A66 2.10723 0.00048 0.00000 -0.00165 -0.00171 2.10551 A67 2.05441 -0.00217 0.00000 -0.00545 -0.00535 2.04906 A68 2.12369 0.00242 0.00000 0.00488 0.00481 2.12850 A69 2.10308 -0.00029 0.00000 0.00037 0.00032 2.10340 A70 2.07354 0.00637 0.00000 -0.00071 -0.00057 2.07297 A71 2.12461 -0.00788 0.00000 -0.00495 -0.00506 2.11955 A72 2.08406 0.00137 0.00000 0.00624 0.00612 2.09018 A73 2.09617 0.00886 0.00000 0.00080 0.00099 2.09716 A74 2.08552 -0.00362 0.00000 0.00105 0.00095 2.08647 A75 2.10148 -0.00522 0.00000 -0.00186 -0.00196 2.09952 A76 2.00641 0.01066 0.00000 0.03801 0.03787 2.04428 A77 2.08028 0.00139 0.00000 0.02222 0.02147 2.10174 A78 1.51715 -0.01653 0.00000 -0.00612 -0.00661 1.51054 D1 2.74371 0.00009 0.00000 -0.02355 -0.02346 2.72025 D2 0.69229 -0.00007 0.00000 -0.02616 -0.02606 0.66623 D3 -1.49328 -0.00022 0.00000 -0.03226 -0.03192 -1.52521 D4 0.62926 0.00003 0.00000 -0.03328 -0.03329 0.59598 D5 -1.42217 -0.00014 0.00000 -0.03589 -0.03588 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-0.00044 0.00000 -0.00865 -0.00836 1.42659 D43 -2.60588 0.00014 0.00000 0.01617 0.01609 -2.58978 D44 -0.58961 -0.00001 0.00000 0.01410 0.01414 -0.57547 D45 1.58852 -0.00013 0.00000 0.01865 0.01867 1.60719 D46 -0.51834 -0.00002 0.00000 0.01328 0.01328 -0.50505 D47 1.49794 -0.00017 0.00000 0.01121 0.01133 1.50926 D48 -2.60712 -0.00029 0.00000 0.01576 0.01585 -2.59127 D49 1.50356 0.00015 0.00000 0.01193 0.01192 1.51549 D50 -2.76335 0.00000 0.00000 0.00986 0.00997 -2.75338 D51 -0.58522 -0.00012 0.00000 0.01441 0.01449 -0.57072 D52 -0.61187 0.00023 0.00000 -0.00438 -0.00433 -0.61620 D53 1.41923 0.00031 0.00000 -0.00546 -0.00545 1.41378 D54 -2.74621 0.00053 0.00000 -0.00565 -0.00556 -2.75177 D55 -2.70177 -0.00012 0.00000 -0.00239 -0.00230 -2.70407 D56 -0.67067 -0.00005 0.00000 -0.00346 -0.00342 -0.67409 D57 1.44707 0.00018 0.00000 -0.00365 -0.00353 1.44355 D58 1.55551 0.00003 0.00000 -0.00032 -0.00034 1.55517 D59 -2.69657 0.00011 0.00000 -0.00139 -0.00146 -2.69803 D60 -0.57883 0.00033 0.00000 -0.00158 -0.00157 -0.58039 D61 -1.13796 -0.00003 0.00000 0.00383 0.00381 -1.13415 D62 0.90006 -0.00002 0.00000 0.00388 0.00387 0.90393 D63 3.00643 -0.00014 0.00000 0.00123 0.00119 3.00762 D64 3.00554 0.00013 0.00000 0.00250 0.00250 3.00804 D65 -1.23962 0.00014 0.00000 0.00255 0.00256 -1.23707 D66 0.86674 0.00002 0.00000 -0.00010 -0.00013 0.86662 D67 0.98032 0.00006 0.00000 0.00345 0.00349 0.98381 D68 3.01834 0.00008 0.00000 0.00351 0.00355 3.02189 D69 -1.15848 -0.00005 0.00000 0.00086 0.00087 -1.15761 D70 0.55769 0.00024 0.00000 0.01993 0.02001 0.57769 D71 2.62221 0.00029 0.00000 0.02189 0.02198 2.64418 D72 -1.51530 0.00066 0.00000 0.02942 0.02948 -1.48581 D73 -1.58225 -0.00003 0.00000 0.01655 0.01657 -1.56569 D74 0.48227 0.00002 0.00000 0.01851 0.01854 0.50080 D75 2.62795 0.00039 0.00000 0.02604 0.02605 2.65399 D76 2.65936 -0.00007 0.00000 0.01627 0.01629 2.67565 D77 -1.55930 -0.00001 0.00000 0.01823 0.01826 -1.54105 D78 0.58638 0.00036 0.00000 0.02576 0.02577 0.61214 D79 2.82448 -0.00047 0.00000 -0.04328 -0.04313 2.78136 D80 -1.37920 -0.00016 0.00000 -0.03721 -0.03708 -1.41628 D81 0.68931 -0.00020 0.00000 -0.04306 -0.04286 0.64645 D82 0.74539 -0.00016 0.00000 -0.03395 -0.03391 0.71148 D83 2.82489 0.00015 0.00000 -0.02787 -0.02786 2.79703 D84 -1.38979 0.00011 0.00000 -0.03373 -0.03364 -1.42342 D85 -1.29971 -0.00019 0.00000 -0.03589 -0.03585 -1.33556 D86 0.77978 0.00011 0.00000 -0.02981 -0.02980 0.74998 D87 2.84829 0.00008 0.00000 -0.03566 -0.03558 2.81272 D88 1.11790 -0.00162 0.00000 0.00816 0.00835 1.12625 D89 -1.77064 -0.00008 0.00000 -0.03149 -0.03127 -1.80191 D90 -0.99987 -0.00089 0.00000 0.01022 0.01030 -0.98957 D91 2.39478 0.00065 0.00000 -0.02943 -0.02932 2.36546 D92 -3.10833 -0.00127 0.00000 0.00381 0.00392 -3.10442 D93 0.28632 0.00027 0.00000 -0.03584 -0.03571 0.25061 D94 -3.04134 -0.00022 0.00000 -0.03151 -0.03158 -3.07292 D95 0.03213 -0.00190 0.00000 -0.01746 -0.01751 0.01462 D96 -0.12900 -0.00081 0.00000 0.00435 0.00427 -0.12474 D97 2.94446 -0.00249 0.00000 0.01840 0.01833 2.96280 D98 3.10099 0.00329 0.00000 0.02933 0.02937 3.13036 D99 0.02712 0.00396 0.00000 0.03290 0.03300 0.06012 D100 0.18979 0.00395 0.00000 -0.00687 -0.00682 0.18298 D101 -2.88408 0.00462 0.00000 -0.00329 -0.00319 -2.88726 D102 -0.73993 -0.00673 0.00000 -0.00760 -0.00771 -0.74764 D103 2.44936 -0.00324 0.00000 -0.02179 -0.02188 2.42748 D104 2.46871 -0.00518 0.00000 -0.02172 -0.02179 2.44692 D105 -0.62519 -0.00170 0.00000 -0.03591 -0.03596 -0.66114 D106 0.56908 0.01023 0.00000 0.01144 0.01169 0.58077 D107 -2.56867 0.00511 0.00000 0.01598 0.01602 -2.55265 D108 -2.63939 0.00967 0.00000 0.00809 0.00830 -2.63110 D109 0.50604 0.00456 0.00000 0.01263 0.01263 0.51867 D110 -2.94785 0.00333 0.00000 0.03709 0.03682 -2.91103 D111 1.22500 0.00790 0.00000 0.00702 0.00703 1.23203 D112 0.14718 -0.00033 0.00000 0.05063 0.05043 0.19761 D113 -1.96316 0.00423 0.00000 0.02057 0.02064 -1.94251 D114 3.09131 -0.00861 0.00000 -0.05641 -0.05664 3.03467 D115 -1.14977 -0.00576 0.00000 -0.01073 -0.01089 -1.16066 D116 -0.05416 -0.00344 0.00000 -0.06098 -0.06100 -0.11516 D117 1.98794 -0.00059 0.00000 -0.01530 -0.01524 1.97270 Item Value Threshold Converged? Maximum Force 0.039703 0.000450 NO RMS Force 0.004319 0.000300 NO Maximum Displacement 0.221908 0.001800 NO RMS Displacement 0.038540 0.001200 NO Predicted change in Energy=-2.216440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:50:19 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 -0.501063 1.610022 1.816307 2 1 0 -0.813339 0.534955 1.715997 3 1 0 -1.176587 2.117119 2.559094 4 6 0 -0.505849 2.255504 0.444211 5 1 0 -0.637370 3.359273 0.598470 6 1 0 -1.367041 1.889819 -0.175926 7 6 0 0.841218 2.036996 -0.229767 8 1 0 1.212336 1.010812 0.032781 9 1 0 0.733589 2.081515 -1.345260 10 6 0 1.868323 3.049832 0.258900 11 1 0 1.796629 3.118056 1.379248 12 1 0 1.602191 4.063890 -0.140327 13 6 0 3.301989 2.719397 -0.130726 14 1 0 3.471564 3.111974 -1.167503 15 1 0 3.459215 1.609749 -0.180080 16 6 0 4.348028 3.345691 0.793802 17 1 0 5.262555 3.563295 0.182344 18 1 0 3.977867 4.335952 1.169459 19 6 0 4.766388 2.444713 1.951213 20 1 0 3.880381 1.846427 2.300391 21 1 0 5.526856 1.709848 1.577030 22 6 0 5.357273 3.193529 3.140669 23 1 0 6.321338 3.684517 2.844627 24 1 0 4.646900 4.011935 3.432823 25 6 0 5.588513 2.283200 4.344667 26 1 0 5.860008 1.260977 3.969576 27 1 0 6.437461 2.648885 4.981533 28 6 0 4.323645 2.152442 5.177865 29 1 0 4.355462 1.230660 5.821467 30 1 0 4.226851 3.048764 5.849076 31 6 0 3.216624 2.128792 4.195924 32 6 0 3.054622 1.106855 3.262248 33 6 0 2.376039 3.244475 3.943413 34 6 0 1.936634 1.266724 2.271732 35 1 0 3.718825 0.263999 3.206978 36 6 0 1.323754 3.083146 2.929097 37 1 0 2.534305 4.195022 4.419094 38 6 0 0.652374 1.747836 2.740868 39 1 0 2.062394 1.003892 1.236899 40 1 0 1.042929 3.921988 2.318713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123987 0.000000 3 H 1.124817 1.829209 0.000000 4 C 1.516350 2.161546 2.223009 0.000000 5 H 2.135787 3.042467 2.382803 1.122230 0.000000 6 H 2.190251 2.391990 2.751050 1.122474 1.814223 7 C 2.484038 2.963053 3.443211 1.522032 2.149562 8 H 2.544750 2.676381 3.648716 2.161179 3.042481 9 H 3.426686 3.762463 4.346725 2.183732 2.700052 10 C 3.180025 3.954624 3.928400 2.510377 2.547461 11 H 2.782908 3.687512 3.351705 2.630531 2.567518 12 H 3.778037 4.661985 4.335712 2.838270 2.461288 13 C 4.414165 5.011795 5.258851 3.878837 4.057057 14 H 5.190448 5.772001 6.040081 4.376183 4.479192 15 H 4.435016 4.796354 5.408434 4.065523 4.522055 16 C 5.250881 5.948982 5.928492 4.987068 4.989241 17 H 6.301143 6.959844 7.014479 5.920590 5.918099 18 H 5.282984 6.140190 5.781237 4.995794 4.751878 19 C 5.334881 5.902191 5.982959 5.486651 5.645081 20 H 4.414440 4.908409 5.070811 4.780352 5.059181 21 H 6.033492 6.449632 6.787228 6.162349 6.455684 22 C 6.211404 6.868345 6.647422 6.521272 6.513524 23 H 7.204591 7.880175 7.665321 7.376623 7.319469 24 H 5.906254 6.697095 6.186011 6.210288 6.031834 25 C 6.627874 7.137925 6.998746 7.235716 7.345308 26 H 6.724703 7.080910 7.227456 7.344483 7.614665 27 H 7.696818 8.228398 8.007791 8.303710 8.352791 28 C 5.905261 6.402297 6.091943 6.763293 6.858496 29 H 6.306430 6.637423 6.483244 7.321034 7.532533 30 H 6.378588 6.986064 6.394458 7.227744 7.164211 31 C 4.444423 4.993091 4.688246 5.286607 5.413781 32 C 3.871281 4.204650 4.406607 4.683768 5.079361 33 C 3.933667 4.740782 3.975981 4.639802 4.503605 34 C 2.503524 2.899427 3.240045 3.206750 3.715382 35 H 4.642543 4.778802 5.274360 5.426495 5.946551 36 C 2.595834 3.540064 2.705885 3.194855 3.058443 37 H 4.761322 5.648853 4.641983 5.366933 5.035391 38 C 1.484662 2.160961 1.874702 2.621801 2.974901 39 H 2.697113 2.952842 3.671304 2.964922 3.639250 40 H 2.825157 3.909090 2.870816 2.947819 2.469673 6 7 8 9 10 6 H 0.000000 7 C 2.213813 0.000000 8 H 2.733020 1.122370 0.000000 9 H 2.411791 1.121557 1.809586 0.000000 10 C 3.464431 1.523016 2.153846 2.190569 0.000000 11 H 3.733087 2.161117 2.568044 3.102808 1.124711 12 H 3.680243 2.166882 3.082733 2.477125 1.121839 13 C 4.742371 2.555557 2.704190 2.911815 1.521970 14 H 5.088122 2.992264 3.310540 2.930862 2.146828 15 H 4.834378 2.653096 2.335059 3.001541 2.190315 16 C 5.976784 3.880476 3.982886 4.386103 2.553936 17 H 6.846928 4.695492 4.789762 5.004077 3.433703 18 H 6.030064 4.132989 4.471773 4.683123 2.633135 19 C 6.515488 4.508865 4.285761 5.221314 3.410114 20 H 5.802540 3.959107 3.599830 4.821653 3.108737 21 H 7.115550 5.032568 4.635562 5.626129 4.113136 22 C 7.610248 5.752579 5.621720 6.537476 4.527474 23 H 8.453157 6.495994 6.415379 7.165732 5.188271 24 H 7.327614 5.638986 5.688871 6.470750 4.326652 25 C 8.304833 6.597187 6.273936 7.482396 5.578623 26 H 8.355290 6.589760 6.096048 7.429734 5.736085 27 H 9.385405 7.671375 7.380743 8.537235 6.583392 28 C 7.817670 6.432971 6.120087 7.446120 5.570470 29 H 8.315663 7.043971 6.590635 8.074893 6.359041 30 H 8.302737 7.031253 6.860747 8.055863 6.067349 31 C 6.338783 5.023716 4.753821 6.072267 4.262205 32 C 5.655544 4.237746 3.719234 5.250361 3.768630 33 C 5.728412 4.607506 4.651506 5.658638 3.724420 34 C 4.158552 2.837385 2.367067 3.897927 2.689914 35 H 6.320868 4.820307 4.112876 5.739153 4.458295 36 C 4.278502 3.362394 3.563093 4.429638 2.725366 37 H 6.453579 5.397734 5.579117 6.398224 4.366029 38 C 3.550476 2.990643 2.861905 4.100534 3.055142 39 H 3.813393 2.170181 1.473956 3.097505 2.275966 40 H 4.020061 3.176260 3.705284 4.111901 2.384274 11 12 13 14 15 11 H 0.000000 12 H 1.800421 0.000000 13 C 2.169115 2.167272 0.000000 14 H 3.048178 2.335764 1.121508 0.000000 15 H 2.733256 3.077813 1.121817 1.797731 0.000000 16 C 2.627585 2.987981 1.530097 2.160910 2.179892 17 H 3.693706 3.708501 2.157313 2.287669 2.683231 18 H 2.507007 2.726426 2.181867 2.686235 3.085844 19 C 3.098388 4.124127 2.560154 3.442121 2.635958 20 H 2.609132 4.008042 2.647063 3.714166 2.527080 21 H 3.992087 4.888131 2.980881 3.704409 2.715252 22 C 3.973222 5.061928 3.892432 4.703499 4.139850 23 H 4.789699 5.596806 4.347489 4.954413 4.652447 24 H 3.624946 4.694716 4.022229 4.832634 4.498239 25 C 4.885600 6.259138 5.044563 5.962581 5.045868 26 H 5.164262 6.548026 5.048062 5.959902 4.806775 27 H 5.893548 7.184395 5.997612 6.842634 6.049132 28 C 4.663445 6.272410 5.435657 6.473828 5.454295 29 H 5.462893 7.151971 6.225331 7.291524 6.079929 30 H 5.088236 6.617573 6.059859 7.057396 6.245858 31 C 3.305858 5.015384 4.367609 5.458754 4.413351 32 C 3.028724 4.736152 3.764805 4.880271 3.502316 33 C 2.631851 4.236416 4.210903 5.228690 4.566048 34 C 2.059991 3.708642 3.121900 4.193960 2.906424 35 H 3.896291 5.488513 4.164493 5.225724 3.653847 36 C 1.620760 3.234309 3.661727 4.625587 4.049454 37 H 3.308276 4.655573 4.844345 5.767280 5.356445 38 C 2.245180 3.816745 4.026219 5.008400 4.053315 39 H 2.135553 3.387053 2.519911 3.494413 2.079904 40 H 1.448090 2.525824 3.542503 4.325286 4.174788 16 17 18 19 20 16 C 0.000000 17 H 1.121424 0.000000 18 H 1.121942 1.794942 0.000000 19 C 1.525250 2.150884 2.193100 0.000000 20 H 2.176303 3.056822 2.736100 1.124669 0.000000 21 H 2.163114 2.334581 3.076020 1.121762 1.803547 22 C 2.559202 2.982848 2.663373 1.524689 2.168401 23 H 2.866119 2.867658 2.953373 2.180177 3.103714 24 H 2.738181 3.338551 2.382311 2.160007 2.561128 25 C 3.908495 4.366901 4.109734 2.535863 2.699547 26 H 4.088723 4.472219 4.564929 2.582833 2.654780 27 H 4.731634 5.024815 4.840217 3.466556 3.790926 28 C 4.543616 5.275158 4.577619 3.269974 2.927454 29 H 5.454432 6.169580 5.605942 4.076966 3.605946 30 H 5.065436 5.783535 4.859800 3.981120 3.762821 31 C 3.786206 4.727839 3.822373 2.745961 2.028140 32 C 3.574705 4.516069 3.957173 2.537483 1.467656 33 C 3.717396 4.751764 3.384080 3.212826 2.630039 34 C 3.510157 4.549894 3.847310 3.081866 2.028553 35 H 3.964359 4.734645 4.560634 2.725775 1.830869 36 C 3.711421 4.825904 3.422012 3.635325 2.908795 37 H 4.141702 5.078630 3.558632 3.759816 3.437546 38 C 4.472367 5.576353 4.497396 4.246682 3.259413 39 H 3.302194 4.231272 3.843984 3.146077 2.268471 40 H 3.685261 4.743204 3.178996 4.022629 3.515597 21 22 23 24 25 21 H 0.000000 22 C 2.162183 0.000000 23 H 2.477361 1.121664 0.000000 24 H 3.085108 1.122396 1.804695 0.000000 25 C 2.827074 1.527018 2.179643 2.169475 0.000000 26 H 2.456980 2.162080 2.711435 3.054097 1.122205 27 H 3.647140 2.202776 2.377474 2.731761 1.122513 28 C 3.822253 2.510462 3.432496 2.570483 1.520266 29 H 4.429112 3.470326 4.329857 3.677778 2.192988 30 H 4.661876 2.938415 3.717226 2.634847 2.168746 31 C 3.517285 2.613352 3.726330 2.484802 2.381560 32 C 3.052131 3.109855 4.182127 3.317218 2.996002 33 C 4.228770 3.087839 4.119023 2.450817 3.377136 34 C 3.683566 4.020995 5.039798 4.028629 4.320475 35 H 2.831287 3.357240 4.313272 3.867733 2.977792 36 C 4.623862 4.040572 5.034345 3.487074 4.564200 37 H 4.817549 3.256764 4.132939 2.338655 3.603997 38 C 5.011640 4.938213 5.991549 4.643402 5.217688 39 H 3.551980 4.390340 5.282911 4.533220 4.871178 40 H 5.054627 4.451947 5.309857 3.773319 5.239509 26 27 28 29 30 26 H 0.000000 27 H 1.812126 0.000000 28 C 2.148275 2.180188 0.000000 29 H 2.386228 2.655480 1.124686 0.000000 30 H 3.065275 2.408180 1.123960 1.822856 0.000000 31 C 2.791383 3.355812 1.479954 2.178528 2.144719 32 C 2.897285 4.096023 2.524532 2.873519 3.440467 33 C 4.009114 4.234096 2.551387 3.391261 2.663711 34 C 4.274994 5.432387 3.863668 4.295654 4.606316 35 H 2.481972 4.028363 2.795787 2.859247 3.872169 36 C 4.998050 5.527303 3.862967 4.581349 4.117697 37 H 4.457690 4.235741 2.819505 3.751094 2.494688 38 C 5.372729 6.268948 4.425031 4.844628 4.912256 39 H 4.685669 5.989116 4.686539 5.131067 5.489860 40 H 5.745484 6.149177 4.697781 5.521359 4.833564 31 32 33 34 35 31 C 0.000000 32 C 1.393683 0.000000 33 C 1.419539 2.343903 0.000000 34 C 2.466587 1.502190 2.626612 0.000000 35 H 2.169718 1.074536 3.350918 2.248632 0.000000 36 C 2.469534 2.648135 1.470431 2.026608 3.709606 37 H 2.187389 3.338533 1.074644 3.680123 4.280801 38 C 2.972826 2.540372 2.580130 1.449442 3.438336 39 H 3.369493 2.257689 3.527578 1.075071 2.678137 40 H 3.385915 3.586383 2.208135 2.802025 4.618476 36 37 38 39 40 36 C 0.000000 37 H 2.218512 0.000000 38 C 1.506398 3.513806 0.000000 39 H 2.780724 4.531268 2.191696 0.000000 40 H 1.074750 2.590435 2.248930 3.274892 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): 0.9565951 0.4408449 0.3443389 Leave Link 202 at Tue Nov 17 19:50:20 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 19:50:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 573.319074124 ECS= 6.517307600 EG= 0.751081155 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 580.587462879 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 668.0273143879 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:50:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:50:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:50:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:50:20 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= 0.253282117227172 DIIS: error= 5.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.253282117227172 IErMin= 1 ErrMin= 5.38D-03 ErrMax= 5.38D-03 EMaxC= 1.00D-01 BMatC= 1.73D-03 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.38D-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=9.12D-04 MaxDP=1.24D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.247013988139429 Delta-E= -0.006268129088 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.247013988139429 IErMin= 2 ErrMin= 2.30D-03 ErrMax= 2.30D-03 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 1.73D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: -0.517D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.151D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.37D-04 MaxDP=9.19D-03 DE=-6.27D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.245506843911244 Delta-E= -0.001507144228 Rises=F Damp=F DIIS: error= 4.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.245506843911244 IErMin= 3 ErrMin= 4.28D-04 ErrMax= 4.28D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 2.65D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.28D-03 Coeff-Com: 0.205D+00-0.753D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.204D+00-0.750D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=3.12D-03 DE=-1.51D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.245398161235585 Delta-E= -0.000108682676 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.245398161235585 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 7.93D-07 BMatP= 1.36D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.882D-01 0.338D+00-0.815D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.881D-01 0.338D+00-0.814D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.32D-05 MaxDP=1.07D-03 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.245388874807873 Delta-E= -0.000009286428 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.245388874807873 IErMin= 5 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 7.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-03-0.316D-02 0.421D-01-0.434D+00 0.140D+01 Coeff: -0.219D-03-0.316D-02 0.421D-01-0.434D+00 0.140D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=5.33D-04 DE=-9.29D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.245386093682441 Delta-E= -0.000002781125 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.245386093682441 IErMin= 6 ErrMin= 2.87D-05 ErrMax= 2.87D-05 EMaxC= 1.00D-01 BMatC= 7.46D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.377D-01 0.820D-01-0.185D-01-0.778D+00 0.174D+01 Coeff: 0.101D-01-0.377D-01 0.820D-01-0.185D-01-0.778D+00 0.174D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=4.25D-04 DE=-2.78D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.245384399560521 Delta-E= -0.000001694122 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.245384399560521 IErMin= 7 ErrMin= 2.30D-05 ErrMax= 2.30D-05 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 7.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-02 0.193D-01-0.451D-01 0.125D+00-0.173D+00-0.616D+00 Coeff-Com: 0.169D+01 Coeff: -0.515D-02 0.193D-01-0.451D-01 0.125D+00-0.173D+00-0.616D+00 Coeff: 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=3.94D-04 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.245383438924591 Delta-E= -0.000000960636 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.245383438924591 IErMin= 8 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-02 0.911D-02-0.213D-01 0.540D-01-0.632D-01-0.712D-01 Coeff-Com: -0.394D+00 0.149D+01 Coeff: -0.249D-02 0.911D-02-0.213D-01 0.540D-01-0.632D-01-0.712D-01 Coeff: -0.394D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=2.90D-04 DE=-9.61D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.245383031558276 Delta-E= -0.000000407366 Rises=F Damp=F DIIS: error= 8.60D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.245383031558276 IErMin= 9 ErrMin= 8.60D-06 ErrMax= 8.60D-06 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.407D-02-0.957D-02 0.190D-01-0.154D-01 0.671D-01 Coeff-Com: -0.313D+00-0.143D+00 0.139D+01 Coeff: -0.108D-02 0.407D-02-0.957D-02 0.190D-01-0.154D-01 0.671D-01 Coeff: -0.313D+00-0.143D+00 0.139D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.12D-04 DE=-4.07D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.245382885454205 Delta-E= -0.000000146104 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.245382885454205 IErMin=10 ErrMin= 3.54D-06 ErrMax= 3.54D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 7.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-04 0.388D-04-0.235D-03 0.194D-02-0.134D-01 0.665D-01 Coeff-Com: -0.109D-01-0.298D+00 0.322D-02 0.125D+01 Coeff: -0.173D-04 0.388D-04-0.235D-03 0.194D-02-0.134D-01 0.665D-01 Coeff: -0.109D-01-0.298D+00 0.322D-02 0.125D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=9.87D-05 DE=-1.46D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.245382854689751 Delta-E= -0.000000030764 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.245382854689751 IErMin=11 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.564D-03 0.175D-02-0.495D-02 0.637D-02 0.834D-02 Coeff-Com: -0.487D-02 0.381D-01-0.190D+00-0.107D+00 0.125D+01 Coeff: 0.122D-03-0.564D-03 0.175D-02-0.495D-02 0.637D-02 0.834D-02 Coeff: -0.487D-02 0.381D-01-0.190D+00-0.107D+00 0.125D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=3.68D-05 DE=-3.08D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.245382850688202 Delta-E= -0.000000004002 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.245382850688202 IErMin=12 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 4.71D-11 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-04-0.426D-04 0.881D-04-0.171D-04-0.148D-02 0.408D-02 Coeff-Com: 0.220D-02-0.100D-01 0.311D-01-0.444D-01-0.214D+00 0.123D+01 Coeff: 0.145D-04-0.426D-04 0.881D-04-0.171D-04-0.148D-02 0.408D-02 Coeff: 0.220D-02-0.100D-01 0.311D-01-0.444D-01-0.214D+00 0.123D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.74D-07 MaxDP=4.56D-06 DE=-4.00D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.245382850381134 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.245382850381134 IErMin=13 ErrMin= 1.83D-07 ErrMax= 1.83D-07 EMaxC= 1.00D-01 BMatC= 4.80D-12 BMatP= 4.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-04 0.579D-04-0.134D-03 0.260D-03-0.279D-03-0.744D-03 Coeff-Com: 0.563D-03 0.249D-02-0.560D-02 0.117D-01 0.207D-01-0.396D+00 Coeff-Com: 0.137D+01 Coeff: -0.160D-04 0.579D-04-0.134D-03 0.260D-03-0.279D-03-0.744D-03 Coeff: 0.563D-03 0.249D-02-0.560D-02 0.117D-01 0.207D-01-0.396D+00 Coeff: 0.137D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=2.61D-06 DE=-3.07D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.245382850343731 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.245382850343731 IErMin=14 ErrMin= 7.14D-08 ErrMax= 7.14D-08 EMaxC= 1.00D-01 BMatC= 5.59D-13 BMatP= 4.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-05 0.111D-04-0.296D-04 0.885D-04-0.136D-03 0.367D-03 Coeff-Com: -0.981D-04-0.125D-02 0.208D-02-0.542D-02-0.110D-01 0.168D+00 Coeff-Com: -0.784D+00 0.163D+01 Coeff: -0.245D-05 0.111D-04-0.296D-04 0.885D-04-0.136D-03 0.367D-03 Coeff: -0.981D-04-0.125D-02 0.208D-02-0.542D-02-0.110D-01 0.168D+00 Coeff: -0.784D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.02D-08 MaxDP=1.20D-06 DE=-3.74D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.245382850336796 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.70D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.245382850336796 IErMin=15 ErrMin= 2.70D-08 ErrMax= 2.70D-08 EMaxC= 1.00D-01 BMatC= 5.50D-14 BMatP= 5.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-05 0.617D-05-0.135D-04 0.179D-04-0.284D-04 0.661D-05 Coeff-Com: -0.120D-03 0.394D-03-0.602D-03 0.166D-02 0.346D-02-0.533D-01 Coeff-Com: 0.275D+00-0.776D+00 0.155D+01 Coeff: -0.181D-05 0.617D-05-0.135D-04 0.179D-04-0.284D-04 0.661D-05 Coeff: -0.120D-03 0.394D-03-0.602D-03 0.166D-02 0.346D-02-0.533D-01 Coeff: 0.275D+00-0.776D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=4.48D-07 DE=-6.93D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.245382850339297 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 9.85D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.245382850336796 IErMin=16 ErrMin= 9.85D-09 ErrMax= 9.85D-09 EMaxC= 1.00D-01 BMatC= 8.23D-15 BMatP= 5.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.52D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.323D-06-0.167D-05 0.134D-04-0.390D-04 0.399D-04 0.267D-04 Coeff-Com: -0.945D-04 0.148D-03-0.404D-03-0.730D-03 0.125D-01-0.618D-01 Coeff-Com: 0.196D+00-0.669D+00 0.152D+01 Coeff: 0.323D-06-0.167D-05 0.134D-04-0.390D-04 0.399D-04 0.267D-04 Coeff: -0.945D-04 0.148D-03-0.404D-03-0.730D-03 0.125D-01-0.618D-01 Coeff: 0.196D+00-0.669D+00 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.32D-09 MaxDP=1.89D-07 DE= 2.50D-12 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=7.32D-09 MaxDP=1.89D-07 DE= 2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.245382850339 A.U. after 17 cycles Convg = 0.7316D-08 -V/T = 1.0017 KE=-1.440657368266D+02 PE=-1.132277925896D+03 EE= 6.085617311847D+02 Leave Link 502 at Tue Nov 17 19:50:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:50:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:50:21 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 201.1376652442 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:50:21 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 1.958D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:50:21 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:50:21 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= -230.900589141634 Leave Link 401 at Tue Nov 17 19:50:22 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 19:50:24 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 -0.000614 CU -0.000578 UV -0.000712 TOTAL -230.557979 ITN= 1 MaxIt= 64 E= -230.5560737164 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5585070306 DE=-2.43D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5589493023 DE=-4.42D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5590471330 DE=-9.78D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5590677555 DE=-2.06D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5590700564 DE=-2.30D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5590700411 DE= 1.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5590723209 DE=-2.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5590709965 DE= 1.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5590697332 DE= 1.26D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5590686457 DE= 1.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5590678072 DE= 8.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5590671964 DE= 6.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5590667581 DE= 4.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5590664482 DE= 3.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5590662299 DE= 2.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5590660768 DE= 1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5590659695 DE= 1.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5590658944 DE= 7.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5590658417 DE= 5.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5590658048 DE= 3.69D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5590657789 DE= 2.59D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5590657607 DE= 1.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5590657480 DE= 1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5590657389 DE= 9.01D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5875550639 ( 1) 0.7885317 ( 4) 0.3245547 ( 3)-0.2267901 ( 2) 0.1873981 ( 13)-0.1576472 ( 31)-0.1488650 ( 9)-0.1411150 ( 6)-0.1220773 ( 64) 0.1105715 ( 5)-0.0855210 ( 20) 0.0791922 ( 36) 0.0740361 ( 17) 0.0704285 ( 101)-0.0687883 ( 47)-0.0625533 ( 22) 0.0552296 ( 43)-0.0539441 ( 69)-0.0534341 ( 67) 0.0485250 ( 23) 0.0475148 ( 73) 0.0474812 ( 30)-0.0474247 ( 41) 0.0459232 ( 7)-0.0450665 ( 24) 0.0440669 ( 78)-0.0437869 ( 21)-0.0397203 ( 37) 0.0387464 ( 105)-0.0384054 ( 62)-0.0359181 ( 48)-0.0339850 ( 57)-0.0319873 ( 42)-0.0309841 ( 137)-0.0307148 ( 58) 0.0298489 ( 60)-0.0275304 ( 113) 0.0270999 ( 70)-0.0253919 ( 71)-0.0246081 ( 84) 0.0245611 ( 33) 0.0245085 ( 88) 0.0243553 ( 45) 0.0243076 ( 14)-0.0241565 ( 19)-0.0240220 ( 85) 0.0238649 ( 38)-0.0235580 ( 106) 0.0233507 ( 135) 0.0232428 ( 171) 0.0231159 ( ( 2) EIGENVALUE -230.5590657326 ( 4) 0.7926586 ( 1)-0.3026930 ( 6)-0.2156036 ( 20) 0.1975872 ( 47)-0.1373896 ( 13) 0.1238357 ( 2)-0.1138115 ( 3) 0.1101855 ( 5)-0.1070049 ( 37) 0.1067424 ( 22) 0.0991581 ( 7)-0.0943867 ( 24) 0.0912737 ( 9) 0.0764501 ( 137)-0.0759648 ( 31) 0.0753012 ( 58) 0.0745012 ( 21)-0.0702873 ( 113) 0.0656454 ( 70)-0.0635788 ( 71)-0.0632946 ( 106) 0.0585799 ( 17)-0.0532025 ( 36)-0.0497986 ( 64)-0.0480363 ( 19)-0.0441194 ( 76) 0.0433600 ( 45) 0.0376250 ( 26) 0.0373516 ( 30) 0.0334571 ( 99)-0.0307255 ( 41)-0.0289322 ( 23)-0.0288610 ( 32)-0.0286768 ( 107)-0.0278346 ( 166)-0.0273682 ( 72)-0.0269797 ( 39)-0.0267664 ( 101) 0.0265280 ( 66) 0.0261289 ( 28) 0.0259002 ( 125)-0.0256526 ( 48) 0.0245129 ( 154)-0.0242660 ( 42) 0.0241826 ( 67)-0.0223933 ( 69) 0.0222517 ( 52)-0.0221590 ( 49)-0.0221418 ( 43) 0.0218458 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191227D+01 2 -0.545184D-02 0.109220D+01 3 -0.616821D-02 -0.174880D+00 0.177759D+01 4 -0.370808D-01 0.691654D+00 -0.251863D+00 0.932480D+00 5 -0.555647D-01 -0.247287D+00 0.330058D+00 0.115275D+00 0.189634D+00 6 -0.635976D-04 0.774255D-01 0.421237D-01 -0.172498D-01 0.507914D-02 6 6 0.958362D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192934D+01 2 0.545185D-02 0.169846D+01 3 0.616819D-02 0.174880D+00 0.174890D+01 4 0.370808D-01 -0.691654D+00 0.251863D+00 0.369768D+00 5 0.555648D-01 0.247287D+00 -0.330057D+00 -0.115275D+00 0.175317D+00 6 0.635407D-04 -0.774255D-01 -0.421237D-01 0.172498D-01 -0.507914D-02 6 6 0.782175D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192080D+01 2 0.679252D-08 0.139533D+01 3 -0.847614D-08 -0.400804D-07 0.176324D+01 4 -0.523410D-08 -0.776911D-07 -0.810443D-09 0.651124D+00 5 0.357034D-07 0.321479D-07 0.383538D-07 -0.245159D-07 0.182475D+00 6 -0.284430D-07 0.189214D-07 0.529780D-08 -0.725350D-08 0.710143D-09 6 6 0.870269D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 19:55:53 2009, MaxMem= 104857600 cpu: 328.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 19:55:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 19:55:53 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= -0.0284893 Derivative Coupling -0.0013056154 0.0012025218 0.0004574749 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001131966 0.0006249913 0.0000479509 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0140973642 0.0247555864 0.0097791768 -0.0208596781 -0.0125620682 -0.0341589914 0.0167068984 -0.0131132736 0.0063317768 0.0390499673 -0.0520763468 0.0242075456 0.0053391568 0.0046843383 -0.0055516454 -0.0315610284 0.0003087571 0.0038198586 -0.0013952442 -0.0001313817 -0.0000440202 0.0199919549 0.0498933066 -0.0144680308 -0.0051342550 -0.0093277912 0.0022584560 -0.0068479888 0.0057413601 0.0073204482 Unscaled Gradient Difference 0.0019497682 -0.0031314299 -0.0039363408 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001463383 -0.0019043548 0.0002738227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0153968772 -0.0759476185 -0.0233887322 0.0283070780 0.0427939795 0.0514815066 -0.0855275607 0.0393897349 -0.0643068219 -0.0809177899 -0.0130451222 -0.0115414528 -0.0062262878 -0.0039042223 0.0014781460 0.0554668560 0.0780853662 0.1160069918 0.0115090225 0.0045900635 -0.0127639241 0.0736866153 -0.0480949013 -0.0624516499 0.0003782051 -0.0178944320 -0.0006458346 -0.0141691221 -0.0009370630 0.0097942892 Gradient of iOther State 0.0027706202 -0.0032869483 0.0009553200 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0015128734 0.0019681400 -0.0044424098 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0110707265 0.0266613215 0.0269789806 0.0051481758 -0.0258958624 -0.0015403533 0.0479056613 -0.0098186307 0.0417663863 0.0182645170 0.0465492683 -0.0265296574 0.0014493849 -0.0001982674 0.0045168113 -0.0137001114 -0.0286828702 -0.0962028888 -0.0062557949 -0.0036985445 0.0107789416 -0.0844232852 -0.0242382358 0.0572140396 -0.0000785311 0.0238902352 -0.0018175461 0.0163357634 -0.0032496057 -0.0116776239 Gradient of iVec State. 0.0047203884 -0.0064183782 -0.0029810208 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0016592117 0.0000637852 -0.0041685871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0264676037 -0.0492862970 0.0035902484 0.0334552538 0.0168981171 0.0499411533 -0.0376218994 0.0295711041 -0.0225404356 -0.0626532728 0.0335041460 -0.0380711103 -0.0047769029 -0.0041024897 0.0059949573 0.0417667446 0.0494024960 0.0198041030 0.0052532276 0.0008915191 -0.0019849825 -0.0107366699 -0.0723331371 -0.0052376103 0.0002996740 0.0059958031 -0.0024633808 0.0021666413 -0.0041866687 -0.0018833347 The angle between DerCp and UGrDif has cos=-0.395 and it is: 1.977 rad or :113.25 degrees. The length**2 of DerCp is:0.0124 and GrDif is:0.0670 But the length of DerCp is:0.1115 and GrDif is:0.2588 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1115) and UGrDif(L=0.2588) is 113.25 degs Angle of Force (L=0.1630) and UGrDif(L=0.2588) is 43.23 degs Angle of Force (L=0.1630) and DerCp (L=0.1115) is 149.40 degs Projected Gradient of iVec State. 0.0028592136 -0.0043167610 -0.0013852850 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017290965 0.0012363673 -0.0042004267 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0080120692 -0.0026909338 0.0200786951 0.0045444288 -0.0079805491 0.0011108189 0.0037650316 0.0051328679 0.0023954993 -0.0004311917 -0.0143902284 -0.0107009819 0.0023274035 0.0016784761 0.0000570131 -0.0056414637 0.0270597765 -0.0100537485 0.0005303919 -0.0005702329 0.0016735845 -0.0122707995 -0.0088710916 -0.0014805579 -0.0049050267 0.0019297135 -0.0000348641 -0.0005191535 0.0017825955 0.0025402531 Projected Ivec Gradient: RMS= 0.00421 MAX= 0.02706 Leave Link 1003 at Tue Nov 17 19:57:16 2009, MaxMem= 104857600 cpu: 82.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.072333137 RMS 0.014876474 Leave Link 716 at Tue Nov 17 19:57:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 19:57:17 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= 85.635972284 ECS= 2.130750723 EG= 0.228295657 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 87.995018664 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 119.2794404987 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:57:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 19:57:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:57:19 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. Leave Link 401 at Tue Nov 17 19:57:19 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= 0.212276280105670 DIIS: error= 5.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212276280105670 IErMin= 1 ErrMin= 5.02D-03 ErrMax= 5.02D-03 EMaxC= 1.00D-01 BMatC= 6.88D-04 BMatP= 6.88D-04 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.90D-03 MaxDP=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.209323792010679 Delta-E= -0.002952488095 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.209323792010679 IErMin= 2 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 6.88D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: -0.664D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D+00 0.165D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.56D-03 MaxDP=9.27D-03 DE=-2.95D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.208427884843388 Delta-E= -0.000895907167 Rises=F Damp=F DIIS: error= 3.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.208427884843388 IErMin= 3 ErrMin= 3.84D-04 ErrMax= 3.84D-04 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 Coeff-Com: 0.274D+00-0.825D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.822D+00 0.155D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=2.64D-03 DE=-8.96D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208374315378421 Delta-E= -0.000053569465 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208374315378421 IErMin= 4 ErrMin= 9.43D-05 ErrMax= 9.43D-05 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.343D+00-0.786D+00 0.155D+01 Coeff: -0.109D+00 0.343D+00-0.786D+00 0.155D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=8.44D-04 DE=-5.36D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208368303989104 Delta-E= -0.000006011389 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208368303989104 IErMin= 5 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 4.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.520D-01 0.177D+00-0.773D+00 0.163D+01 Coeff: 0.146D-01-0.520D-01 0.177D+00-0.773D+00 0.163D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=5.94D-04 DE=-6.01D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208365654850724 Delta-E= -0.000002649138 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208365654850724 IErMin= 6 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-02 0.290D-01-0.127D+00 0.808D+00-0.263D+01 0.292D+01 Coeff: -0.796D-02 0.290D-01-0.127D+00 0.808D+00-0.263D+01 0.292D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=7.50D-04 DE=-2.65D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208363542400790 Delta-E= -0.000002112450 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208363542400790 IErMin= 7 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-02 0.286D-01-0.433D-01-0.111D+00 0.848D+00-0.151D+01 Coeff-Com: 0.180D+01 Coeff: -0.976D-02 0.286D-01-0.433D-01-0.111D+00 0.848D+00-0.151D+01 Coeff: 0.180D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=7.10D-05 MaxDP=3.92D-04 DE=-2.11D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208363100866961 Delta-E= -0.000000441534 Rises=F Damp=F DIIS: error= 6.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208363100866961 IErMin= 8 ErrMin= 6.66D-06 ErrMax= 6.66D-06 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04 0.257D-03-0.424D-02 0.526D-01-0.207D+00 0.337D+00 Coeff-Com: -0.872D+00 0.169D+01 Coeff: 0.193D-04 0.257D-03-0.424D-02 0.526D-01-0.207D+00 0.337D+00 Coeff: -0.872D+00 0.169D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=2.07D-04 DE=-4.42D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208363013820915 Delta-E= -0.000000087046 Rises=F Damp=F DIIS: error= 2.14D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208363013820915 IErMin= 9 ErrMin= 2.14D-06 ErrMax= 2.14D-06 EMaxC= 1.00D-01 BMatC= 4.35D-10 BMatP= 3.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.314D-02-0.451D-02-0.202D-01 0.129D+00-0.192D+00 Coeff-Com: 0.315D+00-0.790D+00 0.156D+01 Coeff: -0.106D-02 0.314D-02-0.451D-02-0.202D-01 0.129D+00-0.192D+00 Coeff: 0.315D+00-0.790D+00 0.156D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=9.28D-06 MaxDP=5.60D-05 DE=-8.70D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208363006426865 Delta-E= -0.000000007394 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208363006426865 IErMin=10 ErrMin= 8.65D-07 ErrMax= 8.65D-07 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 4.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-03-0.924D-03 0.944D-03 0.116D-01-0.625D-01 0.905D-01 Coeff-Com: -0.122D+00 0.288D+00-0.819D+00 0.161D+01 Coeff: 0.321D-03-0.924D-03 0.944D-03 0.116D-01-0.625D-01 0.905D-01 Coeff: -0.122D+00 0.288D+00-0.819D+00 0.161D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=1.24D-05 DE=-7.39D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208363005792108 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208363005792108 IErMin=11 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 4.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.448D-03-0.550D-03-0.407D-02 0.234D-01-0.341D-01 Coeff-Com: 0.461D-01-0.108D+00 0.321D+00-0.842D+00 0.160D+01 Coeff: -0.155D-03 0.448D-03-0.550D-03-0.407D-02 0.234D-01-0.341D-01 Coeff: 0.461D-01-0.108D+00 0.321D+00-0.842D+00 0.160D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=4.86D-06 DE=-6.35D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208363005747827 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 7.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208363005747827 IErMin=12 ErrMin= 7.27D-08 ErrMax= 7.27D-08 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 4.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-04-0.211D-03 0.264D-03 0.173D-02-0.102D-01 0.147D-01 Coeff-Com: -0.201D-01 0.478D-01-0.142D+00 0.375D+00-0.850D+00 0.158D+01 Coeff: 0.732D-04-0.211D-03 0.264D-03 0.173D-02-0.102D-01 0.147D-01 Coeff: -0.201D-01 0.478D-01-0.142D+00 0.375D+00-0.850D+00 0.158D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.07D-06 DE=-4.43D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208363005745085 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208363005745085 IErMin=13 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 2.40D-14 BMatP= 2.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-04 0.845D-04-0.133D-03-0.336D-03 0.271D-02-0.409D-02 Coeff-Com: 0.606D-02-0.144D-01 0.424D-01-0.115D+00 0.286D+00-0.764D+00 Coeff-Com: 0.156D+01 Coeff: -0.287D-04 0.845D-04-0.133D-03-0.336D-03 0.271D-02-0.409D-02 Coeff: 0.606D-02-0.144D-01 0.424D-01-0.115D+00 0.286D+00-0.764D+00 Coeff: 0.156D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=3.69D-07 DE=-2.74D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208363005744729 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.87D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208363005744729 IErMin=14 ErrMin= 6.87D-09 ErrMax= 6.87D-09 EMaxC= 1.00D-01 BMatC= 2.87D-15 BMatP= 2.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-05-0.276D-04 0.511D-04 0.242D-04-0.585D-03 0.937D-03 Coeff-Com: -0.162D-02 0.391D-02-0.114D-01 0.313D-01-0.792D-01 0.255D+00 Coeff-Com: -0.820D+00 0.162D+01 Coeff: 0.918D-05-0.276D-04 0.511D-04 0.242D-04-0.585D-03 0.937D-03 Coeff: -0.162D-02 0.391D-02-0.114D-01 0.313D-01-0.792D-01 0.255D+00 Coeff: -0.820D+00 0.162D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=8.24D-08 DE=-3.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208363005744673 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.70D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208363005744673 IErMin=15 ErrMin= 1.70D-09 ErrMax= 1.70D-09 EMaxC= 1.00D-01 BMatC= 2.84D-16 BMatP= 2.87D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-06 0.181D-05-0.909D-05 0.678D-04-0.222D-03 0.288D-03 Coeff-Com: -0.243D-03 0.489D-03-0.142D-02 0.325D-02-0.559D-02-0.103D-01 Coeff-Com: 0.164D+00-0.716D+00 0.157D+01 Coeff: -0.467D-06 0.181D-05-0.909D-05 0.678D-04-0.222D-03 0.288D-03 Coeff: -0.243D-03 0.489D-03-0.142D-02 0.325D-02-0.559D-02-0.103D-01 Coeff: 0.164D+00-0.716D+00 0.157D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=2.71D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.55D-09 MaxDP=2.71D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208363005745 A.U. after 16 cycles Convg = 0.4552D-08 -V/T = 1.0042 KE=-4.938071863808D+01 PE=-1.684463688019D+02 EE= 9.875600994704D+01 Leave Link 502 at Tue Nov 17 19:57:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:57:19 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: 0.208363005745 ONIOM: gridpoint 2 method: high system: model energy: -230.559065732589 ONIOM: gridpoint 3 method: low system: real energy: 0.245382850339 ONIOM: extrapolated energy = -230.522045887994 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=0.1116) and UGrDif(L=0.2595) is 113.35 degs Angle of Force (L=0.1636) and UGrDif(L=0.2595) is 42.97 degs Angle of Force (L=0.1636) and DerCp (L=0.1116) is 149.48 degs Conical Intersection: SCoef= 0.21955647 EDif= -0.02848933 (' Scaled Projected Gradient of iVec State. ') 0.0023753640 -0.0036168028 -0.0016225231 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0012748708 0.0005956735 -0.0029974189 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0118257665 -0.0189541834 0.0138607250 0.0106706161 0.0013136789 0.0122589226 -0.0148248279 0.0136850630 -0.0115926927 -0.0179789096 -0.0173200895 -0.0131716237 0.0009812153 0.0008366530 0.0003691972 0.0063787137 0.0440589400 0.0152067537 0.0030334122 0.0004287642 -0.0011051072 0.0047108590 -0.0206343229 -0.0157197357 -0.0048315704 -0.0019819033 -0.0001715532 -0.0036155097 0.0015885293 0.0046850560 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 19:57:19 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 -0.002375364 0.003616803 0.001622523 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 -0.001274871 -0.000595673 0.002997419 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.011825767 0.018954183 -0.013860725 32 6 -0.010670616 -0.001313679 -0.012258923 33 6 0.014824828 -0.013685063 0.011592693 34 6 0.017978910 0.017320089 0.013171624 35 1 -0.000981215 -0.000836653 -0.000369197 36 6 -0.006378714 -0.044058940 -0.015206754 37 1 -0.003033412 -0.000428764 0.001105107 38 6 -0.004710859 0.020634323 0.015719736 39 1 0.004831570 0.001981903 0.000171553 40 1 0.003615510 -0.001588529 -0.004685056 ------------------------------------------------------------------- Cartesian Forces: Max 0.044058940 RMS 0.006653970 Leave Link 716 at Tue Nov 17 19:57:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037247196 RMS 0.003819980 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 --- 0.00257 0.00513 0.00523 0.00537 0.00542 Eigenvalues --- 0.00846 0.00881 0.01072 0.01297 0.01604 Eigenvalues --- 0.01736 0.02002 0.02117 0.02191 0.02246 Eigenvalues --- 0.02644 0.02904 0.03092 0.03529 0.03584 Eigenvalues --- 0.03627 0.03728 0.03901 0.04410 0.04590 Eigenvalues --- 0.04686 0.04801 0.04941 0.04951 0.04974 Eigenvalues --- 0.04983 0.05062 0.05327 0.05667 0.06259 Eigenvalues --- 0.06893 0.07457 0.07871 0.07958 0.08107 Eigenvalues --- 0.08139 0.08363 0.08509 0.08575 0.08626 Eigenvalues --- 0.08649 0.08665 0.09366 0.10703 0.10828 Eigenvalues --- 0.12030 0.12107 0.12257 0.12329 0.12410 Eigenvalues --- 0.12423 0.13156 0.13697 0.14674 0.15945 Eigenvalues --- 0.15975 0.15988 0.16122 0.16363 0.17232 Eigenvalues --- 0.18731 0.19972 0.21532 0.21897 0.21933 Eigenvalues --- 0.21945 0.22019 0.23223 0.23497 0.29443 Eigenvalues --- 0.29926 0.30058 0.30314 0.30427 0.30577 Eigenvalues --- 0.30633 0.30678 0.30766 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 0.34849 0.35933 Eigenvalues --- 0.36482 0.36489 0.36493 0.37057 0.40271 Eigenvalues --- 0.42201 0.44955 1.07619 4.529071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 83.76 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03865333 RMS(Int)= 0.00056648 Iteration 2 RMS(Cart)= 0.00129124 RMS(Int)= 0.00017313 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00017313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12403 -0.00003 0.00000 -0.00002 -0.00002 2.12400 R2 2.12560 0.00002 0.00000 0.00005 0.00005 2.12565 R3 2.86549 0.00003 0.00000 -0.00093 -0.00093 2.86456 R4 2.80560 0.00043 0.00000 -0.00876 -0.00863 2.79697 R5 2.12071 0.00001 0.00000 0.00002 0.00002 2.12073 R6 2.12117 0.00000 0.00000 -0.00001 -0.00001 2.12115 R7 2.87622 0.00009 0.00000 0.00067 0.00069 2.87691 R8 2.12097 0.00001 0.00000 0.00001 0.00001 2.12098 R9 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 R10 2.87808 0.00007 0.00000 0.00071 0.00050 2.87858 R11 2.12540 -0.00001 0.00000 0.00000 0.00000 2.12539 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87611 0.00007 0.00000 0.00098 0.00099 2.87710 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11993 0.00003 0.00000 0.00002 0.00002 2.11995 R16 2.89146 0.00011 0.00000 0.00149 0.00130 2.89276 R17 2.11918 0.00001 0.00000 0.00000 0.00000 2.11918 R18 2.12016 -0.00003 0.00000 -0.00002 -0.00002 2.12014 R19 2.88230 -0.00010 0.00000 0.00139 0.00142 2.88373 R20 2.12532 0.00001 0.00000 0.00001 0.00001 2.12532 R21 2.11982 0.00001 0.00000 0.00000 0.00000 2.11983 R22 2.88124 0.00018 0.00000 0.00114 0.00093 2.88218 R23 2.11964 0.00000 0.00000 0.00002 0.00002 2.11965 R24 2.12102 -0.00002 0.00000 -0.00002 -0.00002 2.12101 R25 2.88565 -0.00016 0.00000 0.00132 0.00136 2.88700 R26 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 R27 2.12124 0.00000 0.00000 0.00000 0.00000 2.12125 R28 2.87289 -0.00003 0.00000 -0.00052 -0.00050 2.87239 R29 2.12535 -0.00001 0.00000 -0.00003 -0.00003 2.12531 R30 2.12398 0.00002 0.00000 0.00002 0.00002 2.12400 R31 2.79671 0.00097 0.00000 0.00174 0.00185 2.79856 R32 2.63368 -0.00409 0.00000 -0.00128 -0.00116 2.63252 R33 2.68254 -0.02476 0.00000 -0.00638 -0.00652 2.67602 R34 2.83873 -0.01946 0.00000 -0.00173 -0.00159 2.83714 R35 2.03058 0.00005 0.00000 -0.00024 -0.00024 2.03034 R36 2.77871 0.00407 0.00000 0.00139 0.00136 2.78008 R37 2.03078 -0.00032 0.00000 -0.00033 -0.00033 2.03045 R38 2.73905 0.00417 0.00000 -0.00654 -0.00641 2.73264 R39 2.03159 -0.00010 0.00000 0.00058 0.00058 2.03217 R40 2.84668 -0.03725 0.00000 -0.00707 -0.00705 2.83963 R41 2.03098 0.00050 0.00000 0.00051 0.00051 2.03149 A1 1.89999 -0.00001 0.00000 0.00249 0.00245 1.90244 A2 1.90236 -0.00008 0.00000 -0.00061 -0.00074 1.90162 A3 1.93929 -0.00018 0.00000 -0.00015 0.00011 1.93940 A4 1.98639 0.00012 0.00000 0.00940 0.00962 1.99601 A5 1.58429 0.00023 0.00000 0.00827 0.00818 1.59247 A6 2.12520 -0.00002 0.00000 -0.01611 -0.01647 2.10873 A7 1.86990 0.00045 0.00000 -0.00335 -0.00360 1.86630 A8 1.94299 -0.00005 0.00000 0.00575 0.00604 1.94903 A9 1.91429 -0.00066 0.00000 -0.00644 -0.00654 1.90775 A10 1.88226 -0.00011 0.00000 0.00089 0.00089 1.88315 A11 1.88157 -0.00010 0.00000 -0.00233 -0.00203 1.87953 A12 1.96884 0.00048 0.00000 0.00493 0.00467 1.97351 A13 1.89686 0.00006 0.00000 -0.00124 -0.00137 1.89550 A14 1.92814 0.00048 0.00000 0.00084 0.00059 1.92873 A15 1.93833 -0.00093 0.00000 -0.00059 0.00003 1.93836 A16 1.87620 -0.00015 0.00000 0.00081 0.00091 1.87711 A17 1.88597 0.00053 0.00000 -0.00287 -0.00329 1.88269 A18 1.93632 0.00004 0.00000 0.00292 0.00296 1.93928 A19 1.89332 -0.00020 0.00000 -0.00054 -0.00053 1.89279 A20 1.90388 -0.00060 0.00000 0.00015 0.00053 1.90442 A21 1.99187 0.00134 0.00000 0.00141 0.00075 1.99262 A22 1.85932 0.00021 0.00000 -0.00085 -0.00095 1.85837 A23 1.90522 -0.00057 0.00000 0.00011 0.00036 1.90558 A24 1.90563 -0.00025 0.00000 -0.00044 -0.00029 1.90534 A25 1.87873 0.00044 0.00000 -0.00274 -0.00281 1.87592 A26 1.93696 0.00034 0.00000 0.00142 0.00143 1.93840 A27 1.98278 -0.00133 0.00000 0.00259 0.00270 1.98548 A28 1.85916 -0.00021 0.00000 -0.00063 -0.00062 1.85854 A29 1.88802 0.00019 0.00000 -0.00104 -0.00087 1.88715 A30 1.91309 0.00062 0.00000 0.00006 -0.00016 1.91292 A31 1.88334 0.00003 0.00000 -0.00137 -0.00112 1.88222 A32 1.91562 -0.00044 0.00000 0.00062 0.00081 1.91644 A33 1.98694 0.00070 0.00000 0.00218 0.00146 1.98840 A34 1.85496 0.00011 0.00000 -0.00125 -0.00136 1.85360 A35 1.88041 -0.00017 0.00000 -0.00222 -0.00206 1.87835 A36 1.93670 -0.00024 0.00000 0.00164 0.00190 1.93860 A37 1.91107 0.00018 0.00000 -0.00032 -0.00041 1.91066 A38 1.89631 0.00011 0.00000 -0.00119 -0.00125 1.89506 A39 1.99125 -0.00047 0.00000 0.00284 0.00309 1.99434 A40 1.86412 -0.00008 0.00000 -0.00019 -0.00015 1.86397 A41 1.90113 -0.00010 0.00000 -0.00050 -0.00061 1.90052 A42 1.89572 0.00038 0.00000 -0.00083 -0.00086 1.89486 A43 1.92003 0.00030 0.00000 0.00246 0.00251 1.92253 A44 1.89219 -0.00020 0.00000 -0.00230 -0.00233 1.88987 A45 1.96168 -0.00020 0.00000 -0.00079 -0.00082 1.96086 A46 1.86869 -0.00002 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2.78136 -0.00036 0.00000 -0.04390 -0.04376 2.73760 D80 -1.41628 -0.00015 0.00000 -0.03833 -0.03821 -1.45449 D81 0.64645 -0.00010 0.00000 -0.04390 -0.04371 0.60275 D82 0.71148 -0.00012 0.00000 -0.03468 -0.03464 0.67684 D83 2.79703 0.00009 0.00000 -0.02911 -0.02909 2.76794 D84 -1.42342 0.00014 0.00000 -0.03467 -0.03459 -1.45801 D85 -1.33556 -0.00013 0.00000 -0.03648 -0.03645 -1.37201 D86 0.74998 0.00008 0.00000 -0.03091 -0.03090 0.71908 D87 2.81272 0.00013 0.00000 -0.03647 -0.03640 2.77632 D88 1.12625 -0.00128 0.00000 0.00832 0.00852 1.13477 D89 -1.80191 -0.00033 0.00000 -0.03383 -0.03361 -1.83552 D90 -0.98957 -0.00063 0.00000 0.01021 0.01029 -0.97928 D91 2.36546 0.00032 0.00000 -0.03195 -0.03184 2.33361 D92 -3.10442 -0.00089 0.00000 0.00434 0.00445 -3.09997 D93 0.25061 0.00007 0.00000 -0.03782 -0.03769 0.21292 D94 -3.07292 0.00025 0.00000 -0.03341 -0.03348 -3.10639 D95 0.01462 -0.00123 0.00000 -0.01865 -0.01869 -0.00408 D96 -0.12474 -0.00013 0.00000 0.00464 0.00458 -0.12016 D97 2.96280 -0.00160 0.00000 0.01940 0.01936 2.98216 D98 3.13036 0.00309 0.00000 0.03041 0.03042 -3.12241 D99 0.06012 0.00346 0.00000 0.03014 0.03020 0.09032 D100 0.18298 0.00352 0.00000 -0.00807 -0.00803 0.17495 D101 -2.88726 0.00390 0.00000 -0.00834 -0.00825 -2.89551 D102 -0.74764 -0.00493 0.00000 -0.00515 -0.00523 -0.75287 D103 2.42748 -0.00203 0.00000 -0.01961 -0.01969 2.40779 D104 2.44692 -0.00356 0.00000 -0.01982 -0.01986 2.42705 D105 -0.66114 -0.00065 0.00000 -0.03429 -0.03433 -0.69547 D106 0.58077 0.00861 0.00000 0.01253 0.01275 0.59352 D107 -2.55265 0.00421 0.00000 0.01876 0.01881 -2.53384 D108 -2.63110 0.00834 0.00000 0.01301 0.01318 -2.61791 D109 0.51867 0.00395 0.00000 0.01925 0.01924 0.53791 D110 -2.91103 0.00239 0.00000 0.03252 0.03224 -2.87879 D111 1.23203 0.00666 0.00000 0.00471 0.00470 1.23673 D112 0.19761 -0.00062 0.00000 0.04654 0.04634 0.24395 D113 -1.94251 0.00364 0.00000 0.01873 0.01880 -1.92371 D114 3.03467 -0.00667 0.00000 -0.05271 -0.05291 2.98175 D115 -1.16066 -0.00474 0.00000 -0.00993 -0.01006 -1.17072 D116 -0.11516 -0.00224 0.00000 -0.05898 -0.05899 -0.17415 D117 1.97270 -0.00031 0.00000 -0.01619 -0.01614 1.95656 Item Value Threshold Converged? Maximum Force 0.037247 0.000450 NO RMS Force 0.003820 0.000300 NO Maximum Displacement 0.230180 0.001800 NO RMS Displacement 0.038772 0.001200 NO Predicted change in Energy=-1.655252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 19:57:22 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 -0.505241 1.632328 1.825682 2 1 0 -0.837107 0.560517 1.759314 3 1 0 -1.150059 2.169692 2.574497 4 6 0 -0.521144 2.239593 0.436867 5 1 0 -0.656218 3.346216 0.565570 6 1 0 -1.381402 1.855785 -0.173526 7 6 0 0.829839 2.012610 -0.227223 8 1 0 1.198602 0.989894 0.051680 9 1 0 0.728828 2.042844 -1.343802 10 6 0 1.856080 3.028101 0.258562 11 1 0 1.773225 3.110620 1.377176 12 1 0 1.597488 4.038344 -0.155032 13 6 0 3.293021 2.688706 -0.112927 14 1 0 3.469643 3.065181 -1.154489 15 1 0 3.449652 1.578328 -0.144914 16 6 0 4.335532 3.328101 0.807751 17 1 0 5.248269 3.546472 0.193900 18 1 0 3.960868 4.319676 1.175356 19 6 0 4.763226 2.437659 1.970881 20 1 0 3.881555 1.837248 2.327324 21 1 0 5.525525 1.704082 1.597892 22 6 0 5.356271 3.194637 3.154717 23 1 0 6.315751 3.691777 2.854055 24 1 0 4.640673 4.008684 3.446268 25 6 0 5.596447 2.289359 4.361684 26 1 0 5.890984 1.273770 3.985962 27 1 0 6.430902 2.668744 5.009597 28 6 0 4.321038 2.127755 5.172626 29 1 0 4.342747 1.184052 5.784044 30 1 0 4.209203 3.001251 5.871061 31 6 0 3.238278 2.140586 4.162365 32 6 0 3.091045 1.151050 3.192942 33 6 0 2.379516 3.247666 3.956897 34 6 0 1.969552 1.332192 2.211366 35 1 0 3.757583 0.312328 3.111557 36 6 0 1.333196 3.103733 2.932793 37 1 0 2.515291 4.181499 4.470710 38 6 0 0.680977 1.770141 2.700079 39 1 0 2.107037 1.125698 1.164993 40 1 0 1.047160 3.955561 2.342673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123974 0.000000 3 H 1.124844 1.830821 0.000000 4 C 1.515859 2.160554 2.229323 0.000000 5 H 2.132625 3.036094 2.379890 1.122241 0.000000 6 H 2.194179 2.389528 2.775552 1.122467 1.814811 7 C 2.478199 2.972139 3.434284 1.522397 2.148346 8 H 2.542221 2.691559 3.643177 2.160473 3.042482 9 H 3.425943 3.778727 4.347341 2.184474 2.694965 10 C 3.159096 3.948985 3.890667 2.510922 2.550900 11 H 2.752801 3.669181 3.296136 2.628117 2.572237 12 H 3.759470 4.656958 4.300141 2.841559 2.465259 13 C 4.393283 5.009235 5.218485 3.879669 4.060686 14 H 5.170512 5.771628 6.004072 4.374973 4.478874 15 H 4.418976 4.799826 5.376081 4.067304 4.526410 16 C 5.229236 5.943163 5.878350 4.990962 4.997654 17 H 6.279295 6.956885 6.964292 5.920565 5.919562 18 H 5.252703 6.123140 5.718531 4.996053 4.757830 19 C 5.331641 5.910343 5.950050 5.506088 5.671927 20 H 4.420138 4.921225 5.048639 4.808271 5.096288 21 H 6.035493 6.466597 6.762689 6.180369 6.478907 22 C 6.210029 6.873402 6.612071 6.545443 6.548028 23 H 7.198946 7.884582 7.624514 7.395591 7.346083 24 H 5.895235 6.688927 6.137952 6.231415 6.065834 25 C 6.640301 7.152051 6.980236 7.268533 7.390754 26 H 6.760700 7.122773 7.236794 7.392176 7.672025 27 H 7.702049 8.236074 7.978078 8.332165 8.392593 28 C 5.894103 6.380705 6.056809 6.773968 6.890768 29 H 6.274757 6.589244 6.437670 7.305060 7.543015 30 H 6.361213 6.951898 6.346693 7.244775 7.206910 31 C 4.442111 4.987989 4.666869 5.293618 5.436688 32 C 3.877409 4.223079 4.405345 4.672128 5.075807 33 C 3.933601 4.732526 3.940933 4.671257 4.552635 34 C 2.522585 2.945703 3.250422 3.189952 3.695891 35 H 4.644087 4.795971 5.274768 5.401464 5.930275 36 C 2.602033 3.543334 2.677193 3.227221 3.101662 37 H 4.755844 5.630430 4.591054 5.409512 5.099635 38 C 1.480093 2.157037 1.878325 2.605304 2.971234 39 H 2.741749 3.056245 3.699365 2.945890 3.595218 40 H 2.841591 3.926461 2.840923 3.006030 2.535920 6 7 8 9 10 6 H 0.000000 7 C 2.217445 0.000000 8 H 2.730733 1.122373 0.000000 9 H 2.420249 1.121547 1.810183 0.000000 10 C 3.470203 1.523280 2.151596 2.192943 0.000000 11 H 3.732420 2.160949 2.566049 3.103971 1.124709 12 H 3.692925 2.167510 3.081378 2.479872 1.121838 13 C 4.748437 2.556841 2.701786 2.916724 1.522496 14 H 5.094856 2.989363 3.304434 2.931395 2.145152 15 H 4.839099 2.656840 2.334979 3.009318 2.191828 16 C 5.984475 3.884787 3.984869 4.391968 2.557204 17 H 6.851712 4.696020 4.791254 5.005075 3.432177 18 H 6.035734 4.134383 4.469922 4.687878 2.634162 19 C 6.534027 4.525910 4.299523 5.236351 3.425224 20 H 5.826947 3.983646 3.618674 4.843463 3.130569 21 H 7.132080 5.047346 4.650064 5.637076 4.124519 22 C 7.633214 5.772633 5.637015 6.555648 4.546073 23 H 8.472501 6.512228 6.429517 7.180160 5.202472 24 H 7.348691 5.656970 5.699489 6.489363 4.344764 25 C 8.333456 6.622326 6.293312 7.503803 5.601044 26 H 8.398075 6.626613 6.130057 7.459606 5.766423 27 H 9.410513 7.695889 7.401111 8.559853 6.605337 28 C 7.821325 6.431182 6.104787 7.441440 5.570877 29 H 8.289134 7.011588 6.540897 8.037669 6.333639 30 H 8.312881 7.041774 6.853792 8.067578 6.085890 31 C 6.342121 5.008536 4.730972 6.051840 4.235307 32 C 5.642033 4.189614 3.670809 5.192053 3.695814 33 C 5.756928 4.629656 4.662918 5.681001 3.741640 34 C 4.146173 2.776442 2.318572 3.831925 2.588905 35 H 6.291517 4.755007 4.046025 5.658469 4.373867 36 C 4.309945 3.380772 3.575925 4.447472 2.725919 37 H 6.493233 5.442003 5.607836 6.447778 4.416681 38 C 3.538127 2.941096 2.809046 4.053349 2.987363 39 H 3.807081 2.087131 1.443317 3.005774 2.122201 40 H 4.078998 3.229033 3.750568 4.165324 2.420341 11 12 13 14 15 11 H 0.000000 12 H 1.799783 0.000000 13 C 2.169838 2.167516 0.000000 14 H 3.047823 2.334721 1.121508 0.000000 15 H 2.734060 3.079334 1.121828 1.797325 0.000000 16 C 2.633810 2.988022 1.530785 2.160851 2.180381 17 H 3.696760 3.700256 2.157058 2.283267 2.687640 18 H 2.507654 2.726654 2.183061 2.691327 3.085360 19 C 3.121773 4.135649 2.562574 3.440216 2.634486 20 H 2.639946 4.027888 2.650695 3.714905 2.523002 21 H 4.013330 4.893975 2.980010 3.695247 2.713380 22 C 4.000615 5.078851 3.897494 4.705888 4.139470 23 H 4.811804 5.606846 4.352704 4.955944 4.655642 24 H 3.648276 4.714999 4.028198 4.840297 4.496860 25 C 4.919225 6.281030 5.048504 5.962664 5.042193 26 H 5.209195 6.574558 5.054933 5.957876 4.808013 27 H 5.923149 7.204935 6.007242 6.849977 6.053581 28 C 4.675769 6.281084 5.413738 6.452599 5.416402 29 H 5.452943 7.138351 6.175773 7.241837 6.008794 30 H 5.112822 6.649091 6.061781 7.064658 6.228449 31 C 3.293117 4.993355 4.310633 5.401606 4.348961 32 C 2.978853 4.666488 3.651568 4.765227 3.384146 33 C 2.653550 4.259659 4.208372 5.229526 4.555955 34 C 1.974139 3.614075 2.999007 4.072163 2.793445 35 H 3.843980 5.405535 4.032405 5.085298 3.507446 36 C 1.616668 3.236976 3.645487 4.612133 4.034666 37 H 3.356694 4.718087 4.882931 5.813761 5.380846 38 C 2.177146 3.759840 3.947093 4.930668 3.974461 39 H 2.023949 3.238150 2.341502 3.316367 1.929597 40 H 1.474205 2.558954 3.560728 4.346417 4.196581 16 17 18 19 20 16 C 0.000000 17 H 1.121422 0.000000 18 H 1.121930 1.794019 0.000000 19 C 1.526002 2.149975 2.195137 0.000000 20 H 2.176658 3.056280 2.737840 1.124673 0.000000 21 H 2.162833 2.332909 3.077015 1.121764 1.803452 22 C 2.562805 2.983603 2.670343 1.525183 2.168379 23 H 2.870695 2.870027 2.959352 2.182462 3.105162 24 H 2.741911 3.340765 2.390793 2.158681 2.558012 25 C 3.911436 4.367148 4.117036 2.536176 2.698865 26 H 4.091544 4.467436 4.571914 2.585929 2.665781 27 H 4.741396 5.035867 4.850572 3.473951 3.792775 28 C 4.526939 5.259299 4.573009 3.246959 2.893662 29 H 5.418532 6.136017 5.587304 4.035907 3.547996 30 H 5.075421 5.797161 4.883601 3.979445 3.744372 31 C 3.723921 4.665328 3.767331 2.686321 1.968043 32 C 3.460843 4.402943 3.855831 2.438234 1.358333 33 C 3.708043 4.741221 3.374440 3.206625 2.626958 34 C 3.398772 4.441080 3.736806 3.014051 1.980981 35 H 3.838806 4.603754 4.455225 2.613329 1.719235 36 C 3.685127 4.798474 3.386999 3.624091 2.909418 37 H 4.178376 5.115029 3.601130 3.787259 3.457787 38 C 4.400445 5.504220 4.425222 4.200246 3.222910 39 H 3.153473 4.082953 3.693006 3.070185 2.237461 40 H 3.682808 4.736443 3.159889 4.031303 3.538542 21 22 23 24 25 21 H 0.000000 22 C 2.161967 0.000000 23 H 2.480591 1.121673 0.000000 24 H 3.083933 1.122388 1.804725 0.000000 25 C 2.825973 1.527737 2.181082 2.169693 0.000000 26 H 2.453896 2.160235 2.703405 3.055208 1.122203 27 H 3.659236 2.207255 2.388769 2.728435 1.122515 28 C 3.795920 2.506372 3.435232 2.573008 1.520004 29 H 4.381011 3.461653 4.332005 3.678655 2.194670 30 H 4.655676 2.954943 3.743888 2.660960 2.170128 31 C 3.463892 2.571433 3.686286 2.443214 2.371249 32 C 2.962553 3.051058 4.119328 3.260612 2.989773 33 C 4.224325 3.083403 4.111867 2.439820 3.380954 34 C 3.627615 3.978501 4.986997 3.977874 4.323702 35 H 2.711785 3.296265 4.246317 3.815091 2.975380 36 C 4.616991 4.030217 5.017754 3.467275 4.569491 37 H 4.842745 3.282819 4.158954 2.365712 3.617402 38 C 4.968785 4.908590 5.955424 4.609454 5.214629 39 H 3.493993 4.335554 5.210659 4.464878 4.873286 40 H 5.067505 4.450489 5.299920 3.759532 5.248680 26 27 28 29 30 26 H 0.000000 27 H 1.812538 0.000000 28 C 2.145272 2.184211 0.000000 29 H 2.374486 2.676653 1.124668 0.000000 30 H 3.060420 2.405957 1.123972 1.824176 0.000000 31 C 2.796307 3.345086 1.480933 2.182809 2.145479 32 C 2.912662 4.093688 2.527051 2.877787 3.441779 33 C 4.028339 4.225762 2.549845 3.383969 2.659418 34 C 4.304675 5.433242 3.864126 4.291623 4.603820 35 H 2.498070 4.037560 2.803794 2.871325 3.879320 36 C 5.023083 5.521680 3.859610 4.568611 4.112827 37 H 4.481648 4.232120 2.823344 3.748217 2.494656 38 C 5.389253 6.261230 4.414909 4.823163 4.900932 39 H 4.722080 5.988137 4.686901 5.132001 5.484877 40 H 5.775381 6.144352 4.697636 5.512276 4.833089 31 32 33 34 35 31 C 0.000000 32 C 1.393069 0.000000 33 C 1.416091 2.342156 0.000000 34 C 2.463648 1.501349 2.623735 0.000000 35 H 2.171728 1.074407 3.351100 2.246668 0.000000 36 C 2.463501 2.640205 1.471153 2.015878 3.701561 37 H 2.187032 3.338832 1.074469 3.677093 4.284981 38 C 2.969057 2.536654 2.578314 1.446052 3.429291 39 H 3.360646 2.254216 3.517345 1.075378 2.678615 40 H 3.377338 3.572912 2.209526 2.783903 4.605509 36 37 38 39 40 36 C 0.000000 37 H 2.219035 0.000000 38 C 1.502669 3.509200 0.000000 39 H 2.763435 4.520216 2.192132 0.000000 40 H 1.075020 2.595187 2.244524 3.243208 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): 0.9793888 0.4397557 0.3458464 Leave Link 202 at Tue Nov 17 19:57:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 19:57:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 575.141426640 ECS= 6.564425810 EG= 0.757786122 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 582.463638572 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 669.9034900808 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 19:57:22 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 19:57:22 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:57:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 19:57:23 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=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= 0.286488271507551 DIIS: error= 5.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.286488271507551 IErMin= 1 ErrMin= 5.71D-03 ErrMax= 5.71D-03 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-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=9.46D-04 MaxDP=1.29D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.279741758877549 Delta-E= -0.006746512630 Rises=F Damp=F DIIS: error= 2.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.279741758877549 IErMin= 2 ErrMin= 2.43D-03 ErrMax= 2.43D-03 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 1.87D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.500D+00 0.150D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=9.57D-03 DE=-6.75D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.278116881475285 Delta-E= -0.001624877402 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.278116881475285 IErMin= 3 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: 0.210D+00-0.775D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.209D+00-0.772D+00 0.156D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.23D-04 MaxDP=3.07D-03 DE=-1.62D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.277993989563470 Delta-E= -0.000122891912 Rises=F Damp=F DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.277993989563470 IErMin= 4 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 8.54D-07 BMatP= 1.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: -0.998D-01 0.382D+00-0.890D+00 0.161D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.997D-01 0.382D+00-0.889D+00 0.161D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=6.63D-05 MaxDP=1.06D-03 DE=-1.23D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.277984175743882 Delta-E= -0.000009813820 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.277984175743882 IErMin= 5 ErrMin= 3.95D-05 ErrMax= 3.95D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 8.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.491D-01 0.139D+00-0.533D+00 0.143D+01 Coeff: 0.121D-01-0.491D-01 0.139D+00-0.533D+00 0.143D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=5.04D-04 DE=-9.81D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.277981614210262 Delta-E= -0.000002561534 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.277981614210262 IErMin= 6 ErrMin= 2.72D-05 ErrMax= 2.72D-05 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-02-0.246D-01 0.544D-01-0.398D-02-0.693D+00 0.166D+01 Coeff: 0.639D-02-0.246D-01 0.544D-01-0.398D-02-0.693D+00 0.166D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.01D-05 MaxDP=3.85D-04 DE=-2.56D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.277980120378174 Delta-E= -0.000001493832 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.277980120378174 IErMin= 7 ErrMin= 2.22D-05 ErrMax= 2.22D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 6.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.189D-01-0.424D-01 0.105D+00-0.154D+00-0.587D+00 Coeff-Com: 0.166D+01 Coeff: -0.509D-02 0.189D-01-0.424D-01 0.105D+00-0.154D+00-0.587D+00 Coeff: 0.166D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=3.68D-04 DE=-1.49D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.277979210117792 Delta-E= -0.000000910260 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.277979210117792 IErMin= 8 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.865D-02-0.192D-01 0.399D-01-0.218D-01-0.156D+00 Coeff-Com: -0.380D+00 0.153D+01 Coeff: -0.232D-02 0.865D-02-0.192D-01 0.399D-01-0.218D-01-0.156D+00 Coeff: -0.380D+00 0.153D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=3.17D-04 DE=-9.10D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.277978744976508 Delta-E= -0.000000465141 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.277978744976508 IErMin= 9 ErrMin= 9.45D-06 ErrMax= 9.45D-06 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 1.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-03 0.307D-02-0.698D-02 0.136D-01-0.800D-02 0.773D-01 Coeff-Com: -0.361D+00-0.967D-01 0.138D+01 Coeff: -0.828D-03 0.307D-02-0.698D-02 0.136D-01-0.800D-02 0.773D-01 Coeff: -0.361D+00-0.967D-01 0.138D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.27D-04 DE=-4.65D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.277978560436736 Delta-E= -0.000000184540 Rises=F Damp=F DIIS: error= 4.65D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.277978560436736 IErMin=10 ErrMin= 4.65D-06 ErrMax= 4.65D-06 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 9.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03 0.171D-02-0.356D-02 0.380D-02 0.679D-02 0.174D-01 Coeff-Com: 0.258D-01-0.330D+00-0.451D-01 0.132D+01 Coeff: -0.459D-03 0.171D-02-0.356D-02 0.380D-02 0.679D-02 0.174D-01 Coeff: 0.258D-01-0.330D+00-0.451D-01 0.132D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=1.41D-04 DE=-1.85D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.277978507909324 Delta-E= -0.000000052527 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.277978507909324 IErMin=11 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 8.28D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.123D-02 0.304D-02-0.603D-02 0.637D-02 0.233D-01 Coeff-Com: -0.146D-01 0.104D-01-0.222D+00-0.141D-01 0.121D+01 Coeff: 0.310D-03-0.123D-02 0.304D-02-0.603D-02 0.637D-02 0.233D-01 Coeff: -0.146D-01 0.104D-01-0.222D+00-0.141D-01 0.121D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=5.70D-05 DE=-5.25D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.277978500039922 Delta-E= -0.000000007869 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.277978500039922 IErMin=12 ErrMin= 7.50D-07 ErrMax= 7.50D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 8.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-04 0.119D-03-0.239D-03 0.633D-03-0.422D-02 0.794D-02 Coeff-Com: 0.321D-02-0.991D-04 0.329D-01-0.122D+00-0.140D+00 0.122D+01 Coeff: -0.373D-04 0.119D-03-0.239D-03 0.633D-03-0.422D-02 0.794D-02 Coeff: 0.321D-02-0.991D-04 0.329D-01-0.122D+00-0.140D+00 0.122D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=9.39D-06 DE=-7.87D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.277978499458868 Delta-E= -0.000000000581 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.277978499458868 IErMin=13 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-05 0.306D-04-0.735D-04 0.230D-03-0.385D-03-0.105D-02 Coeff-Com: 0.116D-02 0.253D-02-0.528D-02 0.291D-01 0.602D-02-0.356D+00 Coeff-Com: 0.132D+01 Coeff: -0.682D-05 0.306D-04-0.735D-04 0.230D-03-0.385D-03-0.105D-02 Coeff: 0.116D-02 0.253D-02-0.528D-02 0.291D-01 0.602D-02-0.356D+00 Coeff: 0.132D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=3.43D-06 DE=-5.81D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.277978499401115 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.277978499401115 IErMin=14 ErrMin= 8.34D-08 ErrMax= 8.34D-08 EMaxC= 1.00D-01 BMatC= 8.79D-13 BMatP= 8.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-04 0.369D-04-0.857D-04 0.197D-03-0.471D-03 0.653D-03 Coeff-Com: -0.265D-04-0.894D-03 0.147D-02-0.102D-01-0.404D-02 0.112D+00 Coeff-Com: -0.593D+00 0.149D+01 Coeff: -0.100D-04 0.369D-04-0.857D-04 0.197D-03-0.471D-03 0.653D-03 Coeff: -0.265D-04-0.894D-03 0.147D-02-0.102D-01-0.404D-02 0.112D+00 Coeff: -0.593D+00 0.149D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=1.12D-06 DE=-5.78D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.277978499393498 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.277978499393498 IErMin=15 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 9.00D-14 BMatP= 8.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-05 0.113D-04-0.274D-04 0.531D-04-0.355D-04 0.527D-05 Coeff-Com: -0.131D-03 0.170D-03-0.333D-03 0.230D-02 0.112D-02-0.267D-01 Coeff-Com: 0.154D+00-0.596D+00 0.147D+01 Coeff: -0.282D-05 0.113D-04-0.274D-04 0.531D-04-0.355D-04 0.527D-05 Coeff: -0.131D-03 0.170D-03-0.333D-03 0.230D-02 0.112D-02-0.267D-01 Coeff: 0.154D+00-0.596D+00 0.147D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=4.45D-07 DE=-7.62D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.277978499392020 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.277978499392020 IErMin=16 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 9.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.813D-07-0.614D-06 0.963D-05-0.633D-04 0.116D-03 0.117D-04 Coeff-Com: -0.947D-04 0.749D-04-0.903D-03-0.340D-04 0.945D-02-0.578D-01 Coeff-Com: 0.248D+00-0.904D+00 0.171D+01 Coeff: 0.813D-07-0.614D-06 0.963D-05-0.633D-04 0.116D-03 0.117D-04 Coeff: -0.947D-04 0.749D-04-0.903D-03-0.340D-04 0.945D-02-0.578D-01 Coeff: 0.248D+00-0.904D+00 0.171D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=2.66D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.277978499393385 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.37D-09 at cycle 17 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.277978499392020 IErMin=16 ErrMin= 5.37D-09 ErrMax= 5.37D-09 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.80D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.611D-07-0.335D-08 0.700D-05-0.288D-04 0.106D-04 0.101D-04 Coeff-Com: 0.207D-05 0.219D-03-0.402D-04-0.192D-02 0.106D-01-0.400D-01 Coeff-Com: 0.191D+00-0.699D+00 0.154D+01 Coeff: 0.611D-07-0.335D-08 0.700D-05-0.288D-04 0.106D-04 0.101D-04 Coeff: 0.207D-05 0.219D-03-0.402D-04-0.192D-02 0.106D-01-0.400D-01 Coeff: 0.191D+00-0.699D+00 0.154D+01 Gap= 0.248 Goal= None Shift= 0.000 RMSDP=4.52D-09 MaxDP=1.16D-07 DE= 1.36D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.52D-09 MaxDP=1.16D-07 DE= 1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.277978499393 A.U. after 18 cycles Convg = 0.4520D-08 -V/T = 1.0019 KE=-1.441551959873D+02 PE=-1.135849687172D+03 EE= 6.103793715775D+02 Leave Link 502 at Tue Nov 17 19:57:23 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 19:57:23 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 19:57:23 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 201.4043157830 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 19:57:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.917D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 19:57:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 19:57:24 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= -230.900046091141 Leave Link 401 at Tue Nov 17 19:57:25 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 Tue Nov 17 19:57:26 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 -0.000663 CU -0.000619 UV -0.000767 TOTAL -230.558000 ITN= 1 MaxIt= 64 E= -230.5559502991 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5586159900 DE=-2.67D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5590591816 DE=-4.43D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5591603197 DE=-1.01D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5591854354 DE=-2.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5591902421 DE=-4.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5591890317 DE= 1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5591866025 DE= 2.43D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5591842846 DE= 2.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5591824457 DE= 1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5591810732 DE= 1.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5591800861 DE= 9.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5591793863 DE= 7.00D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5591788957 DE= 4.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5591785531 DE= 3.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5591783144 DE= 2.39D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5591781483 DE= 1.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5591780327 DE= 1.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5591779521 DE= 8.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5591778959 DE= 5.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5591778567 DE= 3.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5591778292 DE= 2.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5591778100 DE= 1.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5591777965 DE= 1.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5591777870 DE= 9.48D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5848233688 ( 1) 0.7660033 ( 4) 0.3757980 ( 3)-0.2196664 ( 2) 0.1840400 ( 13)-0.1508852 ( 31)-0.1424271 ( 9)-0.1372991 ( 6)-0.1364836 ( 64)-0.1065291 ( 20) 0.0927508 ( 5)-0.0892580 ( 47) 0.0717427 ( 36)-0.0692262 ( 101)-0.0668045 ( 17) 0.0651663 ( 22) 0.0612221 ( 43)-0.0530610 ( 69)-0.0523368 ( 7)-0.0504288 ( 24) 0.0479018 ( 67) 0.0468994 ( 73)-0.0465228 ( 37) 0.0464492 ( 23) 0.0462128 ( 30) 0.0461621 ( 41)-0.0438912 ( 21) 0.0432610 ( 78) 0.0424935 ( 105) 0.0369966 ( 137)-0.0358727 ( 58)-0.0352314 ( 62)-0.0341342 ( 48)-0.0330886 ( 57)-0.0313646 ( 113)-0.0311357 ( 70)-0.0291707 ( 42) 0.0291007 ( 71) 0.0284544 ( 106)-0.0269421 ( 60)-0.0265395 ( 45)-0.0257533 ( 19) 0.0253166 ( 33) 0.0250934 ( 14)-0.0247124 ( 85)-0.0238537 ( 38)-0.0235545 ( 84)-0.0234047 ( 88)-0.0233190 ( 135) 0.0223280 ( 171) 0.0221482 ( ( 2) EIGENVALUE -230.5591777804 ( 4) 0.7708606 ( 1)-0.3517890 ( 6)-0.2096499 ( 20) 0.1930870 ( 13) 0.1333892 ( 47) 0.1328664 ( 2)-0.1280312 ( 3) 0.1250825 ( 37) 0.1054653 ( 5)-0.0964143 ( 22) 0.0950776 ( 7)-0.0893859 ( 9) 0.0872533 ( 24) 0.0854070 ( 31) 0.0840245 ( 137)-0.0743018 ( 58)-0.0727169 ( 21) 0.0659847 ( 113)-0.0636187 ( 71) 0.0613204 ( 70)-0.0611415 ( 17)-0.0566742 ( 106)-0.0562094 ( 64) 0.0544399 ( 36) 0.0539559 ( 76) 0.0412922 ( 19) 0.0400963 ( 30)-0.0370681 ( 26)-0.0355824 ( 45)-0.0349456 ( 41) 0.0322304 ( 23)-0.0322057 ( 101) 0.0306639 ( 32)-0.0294237 ( 99)-0.0289093 ( 48) 0.0269967 ( 107) 0.0268919 ( 166)-0.0262537 ( 69) 0.0261749 ( 66)-0.0260404 ( 42)-0.0259151 ( 72) 0.0256729 ( 43) 0.0256440 ( 39)-0.0252827 ( 67)-0.0250735 ( 125) 0.0249347 ( 28) 0.0248346 ( 78)-0.0241041 ( 154) 0.0232223 ( 57) 0.0214759 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191423D+01 2 0.347783D-02 0.112868D+01 3 0.543472D-02 -0.194066D+00 0.177344D+01 4 0.276309D-01 0.771992D+00 -0.214920D+00 0.900286D+00 5 0.590792D-01 -0.213908D+00 0.344095D+00 0.128523D+00 0.189749D+00 6 -0.512282D-03 0.845668D-01 0.334806D-01 -0.138389D-01 0.499089D-02 6 6 0.936244D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192903D+01 2 -0.347785D-02 0.165855D+01 3 -0.543471D-02 0.194066D+00 0.175182D+01 4 -0.276309D-01 -0.771992D+00 0.214920D+00 0.408302D+00 5 -0.590793D-01 0.213908D+00 -0.344095D+00 -0.128523D+00 0.173303D+00 6 0.512328D-03 -0.845668D-01 -0.334806D-01 0.138389D-01 -0.499090D-02 6 6 0.789878D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192163D+01 2 -0.107101D-07 0.139361D+01 3 0.694582D-08 -0.393006D-07 0.176263D+01 4 0.288248D-08 -0.681181D-07 0.512801D-09 0.654294D+00 5 -0.385077D-07 0.321361D-07 0.263895D-07 -0.259750D-07 0.181526D+00 6 0.228193D-07 0.179004D-07 0.213752D-08 -0.503955D-08 -0.372239D-08 6 6 0.863061D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 20:02:56 2009, MaxMem= 104857600 cpu: 329.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:02:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 20:02:57 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= -0.0256456 Derivative Coupling -0.0009629995 0.0010835265 -0.0001933347 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001259393 0.0004883787 0.0000640834 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0133282165 0.0183509308 0.0091354091 -0.0180862654 -0.0082107449 -0.0304314476 0.0111106439 -0.0103384876 0.0011945489 0.0338591067 -0.0535182828 0.0213332694 0.0049509059 0.0046877382 -0.0054686715 -0.0276662991 0.0055954744 0.0122715463 -0.0006914444 0.0002347612 -0.0009830735 0.0237204645 0.0470267030 -0.0167750588 -0.0049522591 -0.0107760047 0.0017247169 -0.0080795765 0.0053760072 0.0081280121 Unscaled Gradient Difference 0.0021357776 -0.0026628409 -0.0045192257 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001317779 -0.0019935611 0.0001566456 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0197139840 -0.0798511230 -0.0280768410 0.0318371637 0.0443297627 0.0606584925 -0.0882300530 0.0435730037 -0.0628720458 -0.0879083122 -0.0012874659 -0.0184274355 -0.0077337515 -0.0053299633 0.0026797103 0.0601781606 0.0728662809 0.1173171933 0.0120194543 0.0055070528 -0.0127576862 0.0685797638 -0.0564045881 -0.0598913157 0.0016159163 -0.0159537459 -0.0020324400 -0.0123398815 -0.0027928119 0.0077649484 Gradient of iOther State 0.0027327259 -0.0032824145 0.0042568313 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0011859895 0.0019139461 -0.0031611688 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0079137491 0.0305467124 0.0256713624 0.0031721570 -0.0272140709 -0.0072467821 0.0499291085 -0.0133071873 0.0425526203 0.0198555888 0.0416263503 -0.0180628620 0.0018861497 0.0001345719 0.0038095266 -0.0163190710 -0.0269984320 -0.0960441674 -0.0066835269 -0.0043658810 0.0106550734 -0.0791071722 -0.0202644022 0.0489734759 -0.0002711536 0.0233287804 -0.0003901444 0.0157054553 -0.0021179733 -0.0110137651 Gradient of iVec State. 0.0048685035 -0.0059452554 -0.0002623944 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013177674 -0.0000796151 -0.0030045233 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0276277331 -0.0493044106 -0.0024054787 0.0350093207 0.0171156918 0.0534117103 -0.0383009445 0.0302658165 -0.0203194255 -0.0680527234 0.0403388845 -0.0364902975 -0.0058476018 -0.0051953914 0.0064892369 0.0438590896 0.0458678490 0.0212730259 0.0053359274 0.0011411718 -0.0021026128 -0.0105274084 -0.0766689903 -0.0109178399 0.0013447627 0.0073750345 -0.0024225844 0.0033655738 -0.0049107852 -0.0032488167 The angle between DerCp and UGrDif has cos=-0.329 and it is: 1.906 rad or :109.18 degrees. The length**2 of DerCp is:0.0110 and GrDif is:0.0710 But the length of DerCp is:0.1049 and GrDif is:0.2665 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1049) and UGrDif(L=0.2665) is 109.18 degs Angle of Force (L=0.1699) and UGrDif(L=0.2665) is 39.32 degs Angle of Force (L=0.1699) and DerCp (L=0.1049) is 143.57 degs Projected Gradient of iVec State. 0.0031289928 -0.0038935130 0.0011888398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013956712 0.0011338447 -0.0029974826 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0071350279 -0.0019098928 0.0169402832 0.0053504289 -0.0072200794 0.0009285405 0.0049070481 0.0040790998 0.0037519633 -0.0022286373 -0.0126749355 -0.0084660664 0.0019141036 0.0014286418 0.0000491596 -0.0056860096 0.0249452534 -0.0091526172 0.0002713542 -0.0006281105 0.0015571934 -0.0117774392 -0.0091496180 -0.0058885932 -0.0041921601 0.0024114643 0.0000405294 -0.0002183806 0.0014778452 0.0020482501 Projected Ivec Gradient: RMS= 0.00386 MAX= 0.02495 Leave Link 1003 at Tue Nov 17 20:04:17 2009, MaxMem= 104857600 cpu: 80.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.076668990 RMS 0.015508288 Leave Link 716 at Tue Nov 17 20:04:18 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 20:04:18 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.714332428 ECS= 2.139990291 EG= 0.228339287 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.082662006 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 119.3670838407 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:04:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:04:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:04:21 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:04:21 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=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= 0.213197811995173 DIIS: error= 5.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213197811995173 IErMin= 1 ErrMin= 5.32D-03 ErrMax= 5.32D-03 EMaxC= 1.00D-01 BMatC= 7.47D-04 BMatP= 7.47D-04 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.32D-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=1.97D-03 MaxDP=1.19D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210008466665073 Delta-E= -0.003189345330 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210008466665073 IErMin= 2 ErrMin= 2.36D-03 ErrMax= 2.36D-03 EMaxC= 1.00D-01 BMatC= 1.47D-04 BMatP= 7.47D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 Coeff-Com: -0.662D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.647D+00 0.165D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=9.57D-03 DE=-3.19D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.209048544995667 Delta-E= -0.000959921669 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.209048544995667 IErMin= 3 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 1.47D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.275D+00-0.829D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D+00-0.826D+00 0.155D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.47D-04 MaxDP=2.53D-03 DE=-9.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.208993205636162 Delta-E= -0.000055339360 Rises=F Damp=F DIIS: error= 9.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.208993205636162 IErMin= 4 ErrMin= 9.18D-05 ErrMax= 9.18D-05 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 6.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.346D+00-0.786D+00 0.155D+01 Coeff: -0.110D+00 0.346D+00-0.786D+00 0.155D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=7.73D-04 DE=-5.53D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.208987980145480 Delta-E= -0.000005225491 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.208987980145480 IErMin= 5 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 4.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-01-0.484D-01 0.157D+00-0.666D+00 0.154D+01 Coeff: 0.137D-01-0.484D-01 0.157D+00-0.666D+00 0.154D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=9.15D-05 MaxDP=5.10D-04 DE=-5.23D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.208986012227626 Delta-E= -0.000001967918 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.208986012227626 IErMin= 6 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.159D-01-0.900D-01 0.660D+00-0.246D+01 0.287D+01 Coeff: -0.358D-02 0.159D-01-0.900D-01 0.660D+00-0.246D+01 0.287D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=6.25D-04 DE=-1.97D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.208984326916209 Delta-E= -0.000001685311 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.208984326916209 IErMin= 7 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 4.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.360D-01-0.554D-01-0.935D-01 0.955D+00-0.177D+01 Coeff-Com: 0.194D+01 Coeff: -0.123D-01 0.360D-01-0.554D-01-0.935D-01 0.955D+00-0.177D+01 Coeff: 0.194D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=7.30D-05 MaxDP=4.03D-04 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.208983874773480 Delta-E= -0.000000452143 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.208983874773480 IErMin= 8 ErrMin= 8.02D-06 ErrMax= 8.02D-06 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.318D-02-0.253D-02 0.743D-01-0.338D+00 0.563D+00 Coeff-Com: -0.106D+01 0.177D+01 Coeff: 0.135D-02-0.318D-02-0.253D-02 0.743D-01-0.338D+00 0.563D+00 Coeff: -0.106D+01 0.177D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=2.17D-04 DE=-4.52D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.208983780104390 Delta-E= -0.000000094669 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.208983780104390 IErMin= 9 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.317D-02-0.259D-02-0.260D-01 0.142D+00-0.207D+00 Coeff-Com: 0.301D+00-0.785D+00 0.158D+01 Coeff: -0.120D-02 0.317D-02-0.259D-02-0.260D-01 0.142D+00-0.207D+00 Coeff: 0.301D+00-0.785D+00 0.158D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=7.00D-05 DE=-9.47D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.208983770281947 Delta-E= -0.000000009822 Rises=F Damp=F DIIS: error= 9.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.208983770281947 IErMin=10 ErrMin= 9.09D-07 ErrMax= 9.09D-07 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 5.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-03-0.136D-02 0.159D-02 0.635D-02-0.404D-01 0.638D-01 Coeff-Com: -0.879D-01 0.230D+00-0.722D+00 0.155D+01 Coeff: 0.499D-03-0.136D-02 0.159D-02 0.635D-02-0.404D-01 0.638D-01 Coeff: -0.879D-01 0.230D+00-0.722D+00 0.155D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=1.49D-05 DE=-9.82D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.208983769539074 Delta-E= -0.000000000743 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.208983769539074 IErMin=11 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 4.79D-12 BMatP= 5.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.621D-03-0.855D-03-0.148D-02 0.114D-01-0.188D-01 Coeff-Com: 0.310D-01-0.868D-01 0.288D+00-0.832D+00 0.161D+01 Coeff: -0.225D-03 0.621D-03-0.855D-03-0.148D-02 0.114D-01-0.188D-01 Coeff: 0.310D-01-0.868D-01 0.288D+00-0.832D+00 0.161D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=4.50D-06 DE=-7.43D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.208983769486693 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.208983769486693 IErMin=12 ErrMin= 6.78D-08 ErrMax= 6.78D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 4.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-04-0.184D-03 0.191D-03 0.951D-03-0.519D-02 0.792D-02 Coeff-Com: -0.128D-01 0.358D-01-0.116D+00 0.342D+00-0.813D+00 0.156D+01 Coeff: 0.696D-04-0.184D-03 0.191D-03 0.951D-03-0.519D-02 0.792D-02 Coeff: -0.128D-01 0.358D-01-0.116D+00 0.342D+00-0.813D+00 0.156D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=1.03D-06 DE=-5.24D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.208983769484007 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.208983769484007 IErMin=13 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 2.50D-14 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04 0.104D-03-0.133D-03-0.326D-03 0.225D-02-0.361D-02 Coeff-Com: 0.619D-02-0.170D-01 0.551D-01-0.165D+00 0.418D+00-0.102D+01 Coeff-Com: 0.172D+01 Coeff: -0.384D-04 0.104D-03-0.133D-03-0.326D-03 0.225D-02-0.361D-02 Coeff: 0.619D-02-0.170D-01 0.551D-01-0.165D+00 0.418D+00-0.102D+01 Coeff: 0.172D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=3.44D-07 DE=-2.69D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.208983769483538 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.15D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.208983769483538 IErMin=14 ErrMin= 6.15D-09 ErrMax= 6.15D-09 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 2.50D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-04-0.352D-04 0.449D-04 0.110D-03-0.790D-03 0.127D-02 Coeff-Com: -0.228D-02 0.611D-02-0.194D-01 0.574D-01-0.147D+00 0.388D+00 Coeff-Com: -0.885D+00 0.160D+01 Coeff: 0.129D-04-0.352D-04 0.449D-04 0.110D-03-0.790D-03 0.127D-02 Coeff: -0.228D-02 0.611D-02-0.194D-01 0.574D-01-0.147D+00 0.388D+00 Coeff: -0.885D+00 0.160D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=7.87D-08 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.208983769483524 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.52D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.208983769483524 IErMin=15 ErrMin= 1.52D-09 ErrMax= 1.52D-09 EMaxC= 1.00D-01 BMatC= 2.49D-16 BMatP= 2.43D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-06 0.288D-05-0.602D-05 0.101D-04 0.134D-04-0.378D-04 Coeff-Com: 0.129D-03-0.249D-03 0.578D-03-0.184D-02 0.663D-02-0.339D-01 Coeff-Com: 0.152D+00-0.655D+00 0.153D+01 Coeff: -0.954D-06 0.288D-05-0.602D-05 0.101D-04 0.134D-04-0.378D-04 Coeff: 0.129D-03-0.249D-03 0.578D-03-0.184D-02 0.663D-02-0.339D-01 Coeff: 0.152D+00-0.655D+00 0.153D+01 Gap= 0.262 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=2.85D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.15D-09 MaxDP=2.85D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.208983769484 A.U. after 16 cycles Convg = 0.4153D-08 -V/T = 1.0042 KE=-4.939437347270D+01 PE=-1.685973981094D+02 EE= 9.883367151085D+01 Leave Link 502 at Tue Nov 17 20:04:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:04:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.208983769484 ONIOM: gridpoint 2 method: high system: model energy: -230.559177780374 ONIOM: gridpoint 3 method: low system: real energy: 0.277978499393 ONIOM: extrapolated energy = -230.490183050464 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=0.1050) and UGrDif(L=0.2672) is 109.22 degs Angle of Force (L=0.1705) and UGrDif(L=0.2672) is 39.18 degs Angle of Force (L=0.1705) and DerCp (L=0.1050) is 143.62 degs Conical Intersection: SCoef= 0.19192714 EDif= -0.02564559 (' Scaled Projected Gradient of iVec State. ') 0.0025581181 -0.0031840802 0.0002364313 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0010287220 0.0005464699 -0.0021480979 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0112535888 -0.0168824259 0.0107897101 0.0113765311 0.0012126093 0.0124198787 -0.0118895781 0.0123622206 -0.0082338181 -0.0189076170 -0.0130528770 -0.0119271031 0.0004516474 0.0004239000 0.0005466061 0.0057205795 0.0388535858 0.0132483457 0.0025615692 0.0004225812 -0.0008779350 0.0023341255 -0.0210032480 -0.0172602815 -0.0038962849 -0.0006573384 -0.0003427576 -0.0025914017 0.0009586026 0.0035490214 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:04:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002558118 0.003184080 -0.000236431 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 -0.001028722 -0.000546470 0.002148098 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.011253589 0.016882426 -0.010789710 32 6 -0.011376531 -0.001212609 -0.012419879 33 6 0.011889578 -0.012362221 0.008233818 34 6 0.018907617 0.013052877 0.011927103 35 1 -0.000451647 -0.000423900 -0.000546606 36 6 -0.005720580 -0.038853586 -0.013248346 37 1 -0.002561569 -0.000422581 0.000877935 38 6 -0.002334125 0.021003248 0.017260281 39 1 0.003896285 0.000657338 0.000342758 40 1 0.002591402 -0.000958603 -0.003549021 ------------------------------------------------------------------- Cartesian Forces: Max 0.038853586 RMS 0.006037763 Leave Link 716 at Tue Nov 17 20:04:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034373192 RMS 0.003370668 Search for a local minimum. Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.00242 0.00512 0.00523 0.00539 0.00544 Eigenvalues --- 0.00841 0.00883 0.01071 0.01295 0.01596 Eigenvalues --- 0.01724 0.02000 0.02111 0.02167 0.02263 Eigenvalues --- 0.02622 0.02956 0.03071 0.03528 0.03577 Eigenvalues --- 0.03622 0.03745 0.03900 0.04403 0.04632 Eigenvalues --- 0.04678 0.04812 0.04943 0.04949 0.04979 Eigenvalues --- 0.04986 0.05080 0.05346 0.05663 0.06251 Eigenvalues --- 0.06904 0.07545 0.07832 0.07907 0.08070 Eigenvalues --- 0.08138 0.08356 0.08430 0.08602 0.08644 Eigenvalues --- 0.08674 0.08677 0.09377 0.10594 0.10926 Eigenvalues --- 0.12003 0.12083 0.12262 0.12338 0.12422 Eigenvalues --- 0.12440 0.13082 0.13708 0.14754 0.15955 Eigenvalues --- 0.15990 0.16001 0.16134 0.16421 0.17252 Eigenvalues --- 0.18719 0.19980 0.21581 0.21887 0.21931 Eigenvalues --- 0.21946 0.22034 0.23268 0.23624 0.29402 Eigenvalues --- 0.29929 0.30074 0.30307 0.30428 0.30577 Eigenvalues --- 0.30632 0.30679 0.30766 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 0.34854 0.35977 Eigenvalues --- 0.36482 0.36489 0.36493 0.37082 0.40244 Eigenvalues --- 0.42373 0.44955 1.12177 4.271911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 84.69 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03923251 RMS(Int)= 0.00057597 Iteration 2 RMS(Cart)= 0.00126656 RMS(Int)= 0.00016246 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00016246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12400 -0.00002 0.00000 -0.00002 -0.00002 2.12398 R2 2.12565 0.00002 0.00000 0.00006 0.00006 2.12570 R3 2.86456 0.00009 0.00000 -0.00073 -0.00072 2.86384 R4 2.79697 0.00197 0.00000 -0.00654 -0.00643 2.79054 R5 2.12073 0.00001 0.00000 0.00002 0.00002 2.12075 R6 2.12115 0.00000 0.00000 -0.00001 -0.00001 2.12114 R7 2.87691 0.00004 0.00000 0.00057 0.00059 2.87750 R8 2.12098 0.00001 0.00000 0.00001 0.00001 2.12098 R9 2.11942 0.00000 0.00000 -0.00002 -0.00002 2.11939 R10 2.87858 -0.00006 0.00000 0.00043 0.00024 2.87882 R11 2.12539 -0.00001 0.00000 0.00000 0.00000 2.12539 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11997 R13 2.87710 0.00000 0.00000 0.00084 0.00085 2.87795 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11934 R15 2.11995 0.00003 0.00000 0.00002 0.00002 2.11997 R16 2.89276 -0.00004 0.00000 0.00121 0.00104 2.89381 R17 2.11918 0.00001 0.00000 0.00000 0.00000 2.11918 R18 2.12014 -0.00003 0.00000 -0.00002 -0.00002 2.12012 R19 2.88373 -0.00016 0.00000 0.00124 0.00127 2.88499 R20 2.12532 0.00001 0.00000 0.00001 0.00001 2.12533 R21 2.11983 0.00001 0.00000 0.00000 0.00000 2.11983 R22 2.88218 0.00004 0.00000 0.00087 0.00068 2.88286 R23 2.11965 0.00000 0.00000 0.00002 0.00002 2.11967 R24 2.12101 -0.00001 0.00000 -0.00001 -0.00001 2.12099 R25 2.88700 -0.00020 0.00000 0.00120 0.00124 2.88825 R26 2.12066 0.00000 0.00000 -0.00001 -0.00001 2.12065 R27 2.12125 0.00000 0.00000 0.00001 0.00001 2.12125 R28 2.87239 0.00000 0.00000 -0.00040 -0.00037 2.87202 R29 2.12531 -0.00001 0.00000 -0.00004 -0.00004 2.12528 R30 2.12400 0.00002 0.00000 0.00003 0.00003 2.12402 R31 2.79856 0.00081 0.00000 0.00174 0.00183 2.80039 R32 2.63252 -0.00289 0.00000 -0.00093 -0.00080 2.63171 R33 2.67602 -0.02127 0.00000 -0.00620 -0.00630 2.66972 R34 2.83714 -0.01965 0.00000 -0.00300 -0.00288 2.83426 R35 2.03034 0.00008 0.00000 -0.00019 -0.00019 2.03015 R36 2.78008 0.00162 0.00000 0.00116 0.00113 2.78121 R37 2.03045 -0.00025 0.00000 -0.00029 -0.00029 2.03016 R38 2.73264 0.00553 0.00000 -0.00430 -0.00418 2.72846 R39 2.03217 0.00002 0.00000 0.00054 0.00054 2.03271 R40 2.83963 -0.03437 0.00000 -0.00851 -0.00851 2.83113 R41 2.03149 0.00052 0.00000 0.00057 0.00057 2.03206 A1 1.90244 0.00003 0.00000 0.00206 0.00202 1.90447 A2 1.90162 -0.00018 0.00000 -0.00093 -0.00104 1.90058 A3 1.93940 -0.00025 0.00000 -0.00005 0.00022 1.93962 A4 1.99601 0.00006 0.00000 0.00913 0.00933 2.00535 A5 1.59247 0.00005 0.00000 0.00760 0.00750 1.59997 A6 2.10873 0.00032 0.00000 -0.01505 -0.01540 2.09334 A7 1.86630 0.00033 0.00000 -0.00355 -0.00378 1.86253 A8 1.94903 -0.00010 0.00000 0.00555 0.00583 1.95486 A9 1.90775 -0.00037 0.00000 -0.00562 -0.00574 1.90201 A10 1.88315 -0.00006 0.00000 0.00072 0.00071 1.88386 A11 1.87953 -0.00010 0.00000 -0.00215 -0.00185 1.87768 A12 1.97351 0.00031 0.00000 0.00443 0.00418 1.97768 A13 1.89550 0.00007 0.00000 -0.00115 -0.00129 1.89421 A14 1.92873 0.00041 0.00000 0.00052 0.00028 1.92901 A15 1.93836 -0.00083 0.00000 -0.00026 0.00035 1.93871 A16 1.87711 -0.00013 0.00000 0.00089 0.00100 1.87811 A17 1.88269 0.00045 0.00000 -0.00297 -0.00337 1.87932 A18 1.93928 0.00006 0.00000 0.00282 0.00285 1.94213 A19 1.89279 -0.00021 0.00000 -0.00056 -0.00054 1.89225 A20 1.90442 -0.00048 0.00000 0.00051 0.00088 1.90530 A21 1.99262 0.00116 0.00000 0.00077 0.00012 1.99274 A22 1.85837 0.00018 0.00000 -0.00088 -0.00097 1.85740 A23 1.90558 -0.00047 0.00000 0.00037 0.00060 1.90617 A24 1.90534 -0.00023 0.00000 -0.00033 -0.00017 1.90517 A25 1.87592 0.00045 0.00000 -0.00257 -0.00263 1.87329 A26 1.93840 0.00038 0.00000 0.00125 0.00125 1.93964 A27 1.98548 -0.00139 0.00000 0.00252 0.00264 1.98812 A28 1.85854 -0.00022 0.00000 -0.00060 -0.00058 1.85796 A29 1.88715 0.00027 0.00000 -0.00069 -0.00055 1.88660 A30 1.91292 0.00058 0.00000 -0.00023 -0.00044 1.91248 A31 1.88222 0.00013 0.00000 -0.00111 -0.00089 1.88133 A32 1.91644 -0.00035 0.00000 0.00068 0.00087 1.91730 A33 1.98840 0.00038 0.00000 0.00158 0.00089 1.98929 A34 1.85360 0.00006 0.00000 -0.00127 -0.00137 1.85224 A35 1.87835 -0.00009 0.00000 -0.00194 -0.00177 1.87658 A36 1.93860 -0.00013 0.00000 0.00168 0.00193 1.94053 A37 1.91066 0.00017 0.00000 -0.00037 -0.00046 1.91020 A38 1.89506 0.00009 0.00000 -0.00115 -0.00120 1.89386 A39 1.99434 -0.00041 0.00000 0.00281 0.00304 1.99738 A40 1.86397 -0.00007 0.00000 -0.00015 -0.00012 1.86386 A41 1.90052 -0.00012 0.00000 -0.00056 -0.00066 1.89986 A42 1.89486 0.00037 0.00000 -0.00075 -0.00079 1.89407 A43 1.92253 0.00031 0.00000 0.00245 0.00249 1.92502 A44 1.88987 -0.00018 0.00000 -0.00226 -0.00228 1.88759 A45 1.96086 -0.00025 0.00000 -0.00092 -0.00095 1.95991 A46 1.86873 -0.00003 0.00000 0.00007 0.00007 1.86880 A47 1.91763 0.00002 0.00000 0.00109 0.00111 1.91874 A48 1.90158 0.00013 0.00000 -0.00047 -0.00048 1.90110 A49 1.88916 0.00001 0.00000 -0.00343 -0.00333 1.88584 A50 1.95261 0.00003 0.00000 0.00530 0.00525 1.95786 A51 1.93113 -0.00006 0.00000 -0.00474 -0.00490 1.92623 A52 1.87969 0.00000 0.00000 0.00051 0.00050 1.88019 A53 1.87825 -0.00026 0.00000 -0.00375 -0.00377 1.87449 A54 1.93023 0.00027 0.00000 0.00569 0.00577 1.93601 A55 1.94234 -0.00023 0.00000 0.00221 0.00234 1.94468 A56 1.90963 0.00060 0.00000 0.00208 0.00189 1.91152 A57 1.82204 -0.00066 0.00000 -0.01052 -0.01045 1.81159 A58 1.89252 -0.00010 0.00000 0.00169 0.00169 1.89421 A59 1.97387 0.00025 0.00000 0.00474 0.00462 1.97848 A60 1.92242 0.00014 0.00000 -0.00051 -0.00043 1.92199 A61 2.14819 0.00073 0.00000 0.00318 0.00305 2.15124 A62 2.15213 0.00120 0.00000 0.00017 -0.00012 2.15201 A63 1.97171 -0.00198 0.00000 0.00208 0.00184 1.97355 A64 2.03557 -0.00321 0.00000 -0.00186 -0.00182 2.03375 A65 2.14320 0.00235 0.00000 0.00400 0.00393 2.14713 A66 2.10375 0.00081 0.00000 -0.00164 -0.00171 2.10204 A67 2.04410 -0.00173 0.00000 -0.00464 -0.00454 2.03955 A68 2.13346 0.00192 0.00000 0.00512 0.00506 2.13852 A69 2.10342 -0.00019 0.00000 -0.00026 -0.00031 2.10311 A70 2.07285 0.00310 0.00000 0.00045 0.00058 2.07343 A71 2.11471 -0.00524 0.00000 -0.00464 -0.00474 2.10997 A72 2.09547 0.00210 0.00000 0.00442 0.00431 2.09978 A73 2.09825 0.00579 0.00000 0.00099 0.00113 2.09938 A74 2.08730 -0.00232 0.00000 0.00075 0.00067 2.08797 A75 2.09755 -0.00342 0.00000 -0.00183 -0.00191 2.09564 A76 2.07866 0.00615 0.00000 0.03128 0.03123 2.10989 A77 2.11997 0.00008 0.00000 0.01558 0.01490 2.13487 A78 1.50510 -0.00932 0.00000 -0.00439 -0.00471 1.50039 D1 2.69735 0.00000 0.00000 -0.02291 -0.02283 2.67451 D2 0.64109 -0.00007 0.00000 -0.02469 -0.02461 0.61648 D3 -1.55589 -0.00013 0.00000 -0.03024 -0.02993 -1.58582 D4 0.56388 0.00006 0.00000 -0.03119 -0.03120 0.53268 D5 -1.49238 -0.00001 0.00000 -0.03298 -0.03298 -1.52536 D6 2.59383 -0.00007 0.00000 -0.03852 -0.03830 2.55553 D7 -1.30939 -0.00027 0.00000 -0.03842 -0.03806 -1.34745 D8 2.91754 -0.00034 0.00000 -0.04020 -0.03984 2.87770 D9 0.72056 -0.00040 0.00000 -0.04575 -0.04516 0.67540 D10 1.29638 0.00406 0.00000 0.05447 0.05450 1.35088 D11 3.12246 -0.00400 0.00000 0.08418 0.08452 -3.07621 D12 -3.05041 0.00407 0.00000 0.05990 0.05991 -2.99050 D13 -1.22434 -0.00399 0.00000 0.08961 0.08993 -1.13441 D14 -0.96362 0.00430 0.00000 0.07088 0.07080 -0.89281 D15 0.86245 -0.00376 0.00000 0.10058 0.10083 0.96328 D16 0.66903 -0.00028 0.00000 0.01784 0.01804 0.68708 D17 2.72416 -0.00016 0.00000 0.01853 0.01864 2.74280 D18 -1.39851 -0.00039 0.00000 0.02234 0.02275 -1.37576 D19 2.69056 -0.00014 0.00000 0.00953 0.00962 2.70018 D20 -1.53751 -0.00002 0.00000 0.01022 0.01022 -1.52729 D21 0.62301 -0.00025 0.00000 0.01403 0.01433 0.63734 D22 -1.51380 -0.00010 0.00000 0.01167 0.01179 -1.50201 D23 0.54132 0.00002 0.00000 0.01236 0.01239 0.55371 D24 2.70184 -0.00020 0.00000 0.01617 0.01650 2.71833 D25 0.78872 -0.00019 0.00000 -0.00418 -0.00414 0.78458 D26 -1.22885 -0.00003 0.00000 -0.00310 -0.00316 -1.23202 D27 2.91735 -0.00018 0.00000 -0.00359 -0.00369 2.91366 D28 -1.28654 -0.00008 0.00000 -0.00079 -0.00071 -1.28724 D29 2.97908 0.00008 0.00000 0.00029 0.00027 2.97935 D30 0.84209 -0.00006 0.00000 -0.00020 -0.00025 0.84184 D31 2.94321 -0.00022 0.00000 -0.00167 -0.00148 2.94172 D32 0.92564 -0.00006 0.00000 -0.00060 -0.00051 0.92513 D33 -1.21135 -0.00021 0.00000 -0.00109 -0.00103 -1.21238 D34 1.46801 -0.00002 0.00000 -0.00246 -0.00226 1.46575 D35 -0.55853 -0.00023 0.00000 -0.00092 -0.00070 -0.55923 D36 -2.72652 -0.00023 0.00000 -0.00354 -0.00314 -2.72966 D37 -2.69358 0.00015 0.00000 -0.00238 -0.00243 -2.69601 D38 1.56307 -0.00006 0.00000 -0.00084 -0.00087 1.56219 D39 -0.60493 -0.00006 0.00000 -0.00346 -0.00331 -0.60823 D40 -0.66847 -0.00003 0.00000 -0.00341 -0.00336 -0.67183 D41 -2.69501 -0.00023 0.00000 -0.00187 -0.00180 -2.69680 D42 1.42019 -0.00024 0.00000 -0.00449 -0.00423 1.41595 D43 -2.57456 0.00007 0.00000 0.01423 0.01414 -2.56042 D44 -0.56205 0.00003 0.00000 0.01248 0.01249 -0.54956 D45 1.62487 -0.00014 0.00000 0.01645 0.01643 1.64130 D46 -0.49229 -0.00005 0.00000 0.01210 0.01210 -0.48019 D47 1.52023 -0.00009 0.00000 0.01034 0.01044 1.53068 D48 -2.57604 -0.00026 0.00000 0.01432 0.01438 -2.56165 D49 1.52695 0.00015 0.00000 0.01088 0.01087 1.53782 D50 -2.74372 0.00011 0.00000 0.00913 0.00922 -2.73450 D51 -0.55680 -0.00006 0.00000 0.01310 0.01316 -0.54364 D52 -0.61986 0.00028 0.00000 -0.00281 -0.00278 -0.62263 D53 1.40903 0.00034 0.00000 -0.00384 -0.00384 1.40518 D54 -2.75649 0.00060 0.00000 -0.00378 -0.00371 -2.76020 D55 -2.70579 -0.00006 0.00000 -0.00106 -0.00099 -2.70679 D56 -0.67691 0.00000 0.00000 -0.00209 -0.00206 -0.67897 D57 1.44076 0.00027 0.00000 -0.00202 -0.00192 1.43884 D58 1.55525 -0.00001 0.00000 0.00067 0.00064 1.55589 D59 -2.69906 0.00005 0.00000 -0.00035 -0.00042 -2.69948 D60 -0.58138 0.00032 0.00000 -0.00029 -0.00029 -0.58167 D61 -1.13047 -0.00004 0.00000 0.00396 0.00393 -1.12654 D62 0.90772 -0.00001 0.00000 0.00410 0.00407 0.91179 D63 3.00865 -0.00012 0.00000 0.00143 0.00135 3.01000 D64 3.01056 0.00012 0.00000 0.00292 0.00291 3.01347 D65 -1.23444 0.00015 0.00000 0.00306 0.00306 -1.23138 D66 0.86650 0.00004 0.00000 0.00038 0.00034 0.86683 D67 0.98731 0.00007 0.00000 0.00381 0.00384 0.99115 D68 3.02550 0.00010 0.00000 0.00395 0.00398 3.02948 D69 -1.15675 -0.00001 0.00000 0.00127 0.00126 -1.15549 D70 0.59792 0.00026 0.00000 0.02021 0.02027 0.61819 D71 2.66625 0.00027 0.00000 0.02179 0.02187 2.68812 D72 -1.45617 0.00060 0.00000 0.02951 0.02954 -1.42662 D73 -1.54891 0.00002 0.00000 0.01691 0.01692 -1.53199 D74 0.51943 0.00003 0.00000 0.01849 0.01852 0.53795 D75 2.68019 0.00036 0.00000 0.02621 0.02619 2.70639 D76 2.69207 -0.00003 0.00000 0.01648 0.01649 2.70855 D77 -1.52278 -0.00002 0.00000 0.01806 0.01808 -1.50470 D78 0.63798 0.00031 0.00000 0.02577 0.02576 0.66374 D79 2.73760 -0.00026 0.00000 -0.04446 -0.04433 2.69327 D80 -1.45449 -0.00013 0.00000 -0.03962 -0.03950 -1.49399 D81 0.60275 -0.00003 0.00000 -0.04484 -0.04467 0.55808 D82 0.67684 -0.00008 0.00000 -0.03543 -0.03539 0.64145 D83 2.76794 0.00005 0.00000 -0.03059 -0.03056 2.73737 D84 -1.45801 0.00015 0.00000 -0.03580 -0.03573 -1.49374 D85 -1.37201 -0.00007 0.00000 -0.03698 -0.03695 -1.40896 D86 0.71908 0.00005 0.00000 -0.03213 -0.03212 0.68696 D87 2.77632 0.00016 0.00000 -0.03735 -0.03729 2.73903 D88 1.13477 -0.00101 0.00000 0.00712 0.00732 1.14209 D89 -1.83552 -0.00047 0.00000 -0.03449 -0.03426 -1.86978 D90 -0.97928 -0.00045 0.00000 0.00865 0.00873 -0.97055 D91 2.33361 0.00010 0.00000 -0.03296 -0.03285 2.30077 D92 -3.09997 -0.00060 0.00000 0.00356 0.00365 -3.09632 D93 0.21292 -0.00005 0.00000 -0.03805 -0.03792 0.17500 D94 -3.10639 0.00068 0.00000 -0.03393 -0.03398 -3.14037 D95 -0.00408 -0.00063 0.00000 -0.01950 -0.01954 -0.02361 D96 -0.12016 0.00044 0.00000 0.00362 0.00358 -0.11658 D97 2.98216 -0.00087 0.00000 0.01805 0.01803 3.00019 D98 -3.12241 0.00280 0.00000 0.03000 0.02998 -3.09243 D99 0.09032 0.00295 0.00000 0.02660 0.02663 0.11695 D100 0.17495 0.00309 0.00000 -0.00795 -0.00793 0.16702 D101 -2.89551 0.00324 0.00000 -0.01135 -0.01127 -2.90678 D102 -0.75287 -0.00332 0.00000 -0.00228 -0.00233 -0.75520 D103 2.40779 -0.00095 0.00000 -0.01628 -0.01636 2.39143 D104 2.42705 -0.00209 0.00000 -0.01650 -0.01651 2.41054 D105 -0.69547 0.00028 0.00000 -0.03050 -0.03054 -0.72601 D106 0.59352 0.00706 0.00000 0.01317 0.01337 0.60689 D107 -2.53384 0.00335 0.00000 0.02010 0.02015 -2.51369 D108 -2.61791 0.00701 0.00000 0.01675 0.01688 -2.60104 D109 0.53791 0.00330 0.00000 0.02367 0.02366 0.56157 D110 -2.87879 0.00157 0.00000 0.02782 0.02753 -2.85126 D111 1.23673 0.00550 0.00000 0.00281 0.00278 1.23951 D112 0.24395 -0.00085 0.00000 0.04156 0.04137 0.28533 D113 -1.92371 0.00307 0.00000 0.01655 0.01662 -1.90709 D114 2.98175 -0.00488 0.00000 -0.04896 -0.04911 2.93264 D115 -1.17072 -0.00375 0.00000 -0.00928 -0.00938 -1.18009 D116 -0.17415 -0.00114 0.00000 -0.05590 -0.05591 -0.23006 D117 1.95656 -0.00002 0.00000 -0.01623 -0.01617 1.94039 Item Value Threshold Converged? Maximum Force 0.034373 0.000450 NO RMS Force 0.003371 0.000300 NO Maximum Displacement 0.238329 0.001800 NO RMS Displacement 0.039362 0.001200 NO Predicted change in Energy=-1.197611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:04:23 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 -0.508728 1.656723 1.835297 2 1 0 -0.859009 0.589172 1.804822 3 1 0 -1.124809 2.225340 2.585269 4 6 0 -0.533791 2.221784 0.429326 5 1 0 -0.673500 3.330780 0.529614 6 1 0 -1.392075 1.818122 -0.170942 7 6 0 0.821618 1.986060 -0.223316 8 1 0 1.188767 0.968136 0.074612 9 1 0 0.727544 1.999132 -1.340821 10 6 0 1.845937 3.006195 0.257158 11 1 0 1.752646 3.104670 1.373655 12 1 0 1.593771 4.011537 -0.172050 13 6 0 3.285800 2.658528 -0.096795 14 1 0 3.468976 3.018731 -1.142970 15 1 0 3.441813 1.547686 -0.111321 16 6 0 4.325017 3.310689 0.819560 17 1 0 5.236166 3.529172 0.203398 18 1 0 3.946390 4.303768 1.178918 19 6 0 4.760839 2.430618 1.988432 20 1 0 3.883045 1.828405 2.351356 21 1 0 5.525040 1.698154 1.617147 22 6 0 5.355127 3.195387 3.167090 23 1 0 6.310178 3.698686 2.862561 24 1 0 4.634164 4.004957 3.457861 25 6 0 5.603392 2.294780 4.376742 26 1 0 5.921132 1.286518 4.000202 27 1 0 6.422754 2.687165 5.036081 28 6 0 4.318296 2.101367 5.164738 29 1 0 4.331443 1.135934 5.741451 30 1 0 4.191837 2.949699 5.891156 31 6 0 3.258306 2.153545 4.130458 32 6 0 3.125462 1.199937 3.124258 33 6 0 2.379761 3.248895 3.974750 34 6 0 1.998621 1.401283 2.155154 35 1 0 3.796375 0.368204 3.013645 36 6 0 1.338194 3.124317 2.942434 37 1 0 2.490866 4.161980 4.529803 38 6 0 0.705915 1.795034 2.663625 39 1 0 2.144340 1.251816 1.099939 40 1 0 1.046212 3.989569 2.374629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123962 0.000000 3 H 1.124873 1.832155 0.000000 4 C 1.515479 2.159439 2.235488 0.000000 5 H 2.129419 3.029354 2.377266 1.122251 0.000000 6 H 2.198032 2.387074 2.798920 1.122459 1.815285 7 C 2.473089 2.981467 3.425489 1.522708 2.147220 8 H 2.540798 2.707513 3.638213 2.159783 3.042557 9 H 3.425396 3.794761 4.347018 2.184940 2.689748 10 C 3.139434 3.943856 3.854241 2.511583 2.554830 11 H 2.724606 3.651627 3.243606 2.626603 2.578705 12 H 3.741002 4.651531 4.264269 2.844537 2.469065 13 C 4.374361 5.007776 5.180211 3.880313 4.064526 14 H 5.152404 5.772668 5.969262 4.373715 4.478283 15 H 4.405450 4.804937 5.346480 4.068432 4.530566 16 C 5.208879 5.937299 5.830636 4.994598 5.006960 17 H 6.258831 6.954086 6.916306 5.920533 5.921987 18 H 5.223577 6.105885 5.658157 4.996856 4.765678 19 C 5.328293 5.916700 5.919393 5.523363 5.698289 20 H 4.425321 4.931681 5.029003 4.832948 5.132054 21 H 6.037853 6.482372 6.740599 6.196333 6.501546 22 C 6.206928 6.874854 6.577923 6.566781 6.581714 23 H 7.191826 7.885755 7.584634 7.412273 7.372229 24 H 5.881859 6.676457 6.090503 6.249760 6.099217 25 C 6.650119 7.161460 6.962966 7.297428 7.434587 26 H 6.794628 7.160747 7.247669 7.435854 7.727430 27 H 7.704043 8.238124 7.948929 8.356572 8.430855 28 C 5.880736 6.354546 6.024651 6.780957 6.921984 29 H 6.241516 6.537338 6.396795 7.284796 7.551825 30 H 6.341696 6.912400 6.302406 7.258996 7.250026 31 C 4.439048 4.980776 4.648060 5.299343 5.459951 32 C 3.882965 4.241457 4.405312 4.658001 5.069989 33 C 3.931367 4.719359 3.906448 4.702529 4.604137 34 C 2.540544 2.991373 3.258817 3.172510 3.674994 35 H 4.645718 4.814840 5.277358 5.372597 5.909911 36 C 2.605898 3.542432 2.646150 3.261074 3.148213 37 H 4.747024 5.604653 4.539261 5.452231 5.167748 38 C 1.476691 2.154213 1.882247 2.590575 2.969059 39 H 2.782710 3.155323 3.720389 2.926252 3.547899 40 H 2.854976 3.939193 2.805389 3.066868 2.606817 6 7 8 9 10 6 H 0.000000 7 C 2.220671 0.000000 8 H 2.728281 1.122377 0.000000 9 H 2.427790 1.121535 1.810837 0.000000 10 C 3.475559 1.523405 2.149158 2.195112 0.000000 11 H 3.732326 2.160652 2.563250 3.105065 1.124707 12 H 3.704908 2.168273 3.080124 2.483174 1.121837 13 C 4.753345 2.557424 2.698954 2.920116 1.522944 14 H 5.100599 2.986751 3.299515 2.931583 2.143541 15 H 4.841814 2.658973 2.333809 3.013757 2.193136 16 C 5.991159 3.887935 3.984792 4.396503 2.560244 17 H 6.855756 4.695904 4.791339 5.005328 3.430750 18 H 6.041503 4.135484 4.466589 4.692696 2.635382 19 C 6.549534 4.539486 4.308278 5.247626 3.438787 20 H 5.847134 4.003264 3.630807 4.859888 3.150026 21 H 7.145497 5.058891 4.660000 5.644123 4.134772 22 C 7.652715 5.788785 5.646470 6.570146 4.562665 23 H 8.489014 6.525337 6.438743 7.191850 5.215085 24 H 7.366547 5.671201 5.704333 6.504796 4.360761 25 C 8.357344 6.642380 6.305333 7.520096 5.620993 26 H 8.435878 6.658266 6.156858 7.483830 5.794384 27 H 9.430794 7.715279 7.413896 8.577511 6.624737 28 C 7.820361 6.424265 6.081739 7.431437 5.569167 29 H 8.257144 6.972807 6.482101 7.993234 6.305006 30 H 8.319229 7.047961 6.839387 8.075049 6.103145 31 C 6.343547 4.992078 4.705111 6.030216 4.210019 32 C 5.625712 4.139075 3.620063 5.130853 3.622157 33 C 5.784516 4.652561 4.672409 5.705001 3.763558 34 C 4.132953 2.717429 2.274233 3.767613 2.490271 35 H 6.258104 4.684501 3.974600 5.571267 4.285023 36 C 4.342076 3.403593 3.591078 4.470482 2.735409 37 H 6.532067 5.487545 5.634254 6.500111 4.472948 38 C 3.526594 2.895566 2.760415 4.009703 2.925346 39 H 3.800273 2.009904 1.429997 2.919436 1.969054 40 H 4.140091 3.288435 3.799928 4.227051 2.467847 11 12 13 14 15 11 H 0.000000 12 H 1.799126 0.000000 13 C 2.170674 2.167777 0.000000 14 H 3.047388 2.333397 1.121509 0.000000 15 H 2.735441 3.080505 1.121839 1.796945 0.000000 16 C 2.639423 2.989010 1.531336 2.160918 2.180543 17 H 3.699272 3.693328 2.156864 2.279521 2.691661 18 H 2.507642 2.728612 2.184178 2.696369 3.084688 19 C 3.143489 4.146964 2.564343 3.438091 2.632179 20 H 2.668960 4.046532 2.653158 3.714652 2.517591 21 H 4.033426 4.899780 2.978944 3.686403 2.711102 22 C 4.025233 5.095464 3.901701 4.708013 4.138075 23 H 4.831231 5.617048 4.357359 4.957726 4.658143 24 H 3.668457 4.735007 4.033179 4.847468 4.494323 25 C 4.950020 6.302050 5.051344 5.962135 5.037190 26 H 5.251733 6.599960 5.060906 5.955321 4.808311 27 H 5.949586 7.224795 6.015622 6.856779 6.056415 28 C 4.686308 6.289125 5.390751 6.430403 5.376949 29 H 5.440934 7.122741 6.123461 7.189161 5.934301 30 H 5.136291 6.681311 6.063105 7.071508 6.209502 31 C 3.282014 4.973368 4.257397 5.348081 4.288756 32 C 2.928693 4.595304 3.539545 4.651370 3.269553 33 C 2.679509 4.288981 4.212709 5.237406 4.551708 34 C 1.890178 3.520399 2.882493 3.956729 2.690938 35 H 3.788751 5.317329 3.896293 4.940640 3.358913 36 C 1.622721 3.248460 3.639648 4.608894 4.029441 37 H 3.409420 4.789033 4.929269 5.868907 5.410995 38 C 2.115376 3.707052 3.875738 4.860258 3.904695 39 H 1.913481 3.088227 2.171161 3.147585 1.799479 40 H 1.511306 2.604972 3.591011 4.380161 4.228669 16 17 18 19 20 16 C 0.000000 17 H 1.121420 0.000000 18 H 1.121919 1.793086 0.000000 19 C 1.526673 2.149210 2.197119 0.000000 20 H 2.176903 3.055695 2.739716 1.124676 0.000000 21 H 2.162515 2.331257 3.077890 1.121766 1.803379 22 C 2.566188 2.984801 2.676916 1.525544 2.168199 23 H 2.874937 2.872871 2.964502 2.184616 3.106486 24 H 2.745580 3.343696 2.399146 2.157269 2.554586 25 C 3.914060 4.367537 4.124048 2.536212 2.698016 26 H 4.094062 4.462556 4.578543 2.588912 2.676964 27 H 4.750614 5.046959 4.860401 3.480796 3.794119 28 C 4.510330 5.243664 4.568988 3.223844 2.859907 29 H 5.380950 6.100504 5.567778 3.993212 3.489029 30 H 5.086172 5.811799 4.909067 3.977997 3.725968 31 C 3.665911 4.607178 3.715981 2.631093 1.913431 32 C 3.347513 4.290901 3.753937 2.340755 1.251511 33 C 3.707164 4.739272 3.373983 3.206957 2.629271 34 C 3.292683 4.338082 3.629223 2.952486 1.942159 35 H 3.708327 4.467908 4.344812 2.496959 1.605716 36 C 3.669119 4.781256 3.362109 3.620198 2.916338 37 H 4.225483 5.162838 3.656102 3.822167 3.482724 38 C 4.335399 5.439037 4.358759 4.159599 3.192613 39 H 3.012129 3.943288 3.545142 3.004174 2.218466 40 H 3.691839 4.741510 3.152693 4.046966 3.566341 21 22 23 24 25 21 H 0.000000 22 C 2.161690 0.000000 23 H 2.483873 1.121682 0.000000 24 H 3.082730 1.122380 1.804772 0.000000 25 C 2.824441 1.528394 2.182485 2.169897 0.000000 26 H 2.450569 2.158291 2.695207 3.056196 1.122200 27 H 3.670578 2.211616 2.400008 2.725144 1.122518 28 C 3.768848 2.502498 3.437883 2.576210 1.519809 29 H 4.330203 3.452045 4.332563 3.679365 2.196181 30 H 4.648758 2.972228 3.771039 2.688894 2.171372 31 C 3.414997 2.531832 3.648143 2.402728 2.362210 32 C 2.877078 2.992501 4.056433 3.202439 2.984549 33 C 4.225621 3.083501 4.109434 2.433339 3.385814 34 C 3.579555 3.938141 4.936396 3.927117 4.327605 35 H 2.589837 3.232061 4.175421 3.758349 2.972380 36 C 4.617359 4.023837 5.005687 3.450306 4.575728 37 H 4.874445 3.315913 4.193027 2.401551 3.632862 38 C 4.932390 4.881561 5.922097 4.576649 5.212466 39 H 3.449036 4.284825 5.142782 4.397590 4.877525 40 H 5.087658 4.452579 5.294528 3.747937 5.258199 26 27 28 29 30 26 H 0.000000 27 H 1.812866 0.000000 28 C 2.142243 2.188254 0.000000 29 H 2.362569 2.697674 1.124648 0.000000 30 H 3.054888 2.403553 1.123985 1.825280 0.000000 31 C 2.803453 3.334462 1.481903 2.186882 2.146020 32 C 2.930963 4.091338 2.529622 2.882393 3.443044 33 C 4.048813 4.217553 2.547707 3.375634 2.654383 34 C 4.336296 5.433800 3.863755 4.286490 4.600598 35 H 2.516185 4.045453 2.811309 2.883858 3.885947 36 C 5.049723 5.516086 3.855654 4.554965 4.107157 37 H 4.507271 4.229792 2.826441 3.743364 2.493233 38 C 5.407727 6.253534 4.404396 4.801237 4.888954 39 H 4.762025 5.988177 4.687260 5.132298 5.480038 40 H 5.806360 6.138956 4.696440 5.501951 4.831382 31 32 33 34 35 31 C 0.000000 32 C 1.392643 0.000000 33 C 1.412756 2.340436 0.000000 34 C 2.460595 1.499824 2.621044 0.000000 35 H 2.173530 1.074308 3.350955 2.244142 0.000000 36 C 2.457769 2.632608 1.471754 2.006195 3.693762 37 H 2.186836 3.339457 1.074314 3.674603 4.289035 38 C 2.965607 2.533877 2.575757 1.443839 3.421885 39 H 3.352324 2.250146 3.508317 1.075664 2.678107 40 H 3.368572 3.559111 2.210732 2.766673 4.591951 36 37 38 39 40 36 C 0.000000 37 H 2.219265 0.000000 38 C 1.498167 3.503013 0.000000 39 H 2.747893 4.511441 2.193004 0.000000 40 H 1.075322 2.600293 2.239488 3.213411 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0001436 0.4391663 0.3471626 Leave Link 202 at Tue Nov 17 20:04:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:04:24 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= 576.916636788 ECS= 6.621979999 EG= 0.766945083 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 584.305561870 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 671.7454133781 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:04:24 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 20:04:24 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:04:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:04:25 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= 0.331117382604361 DIIS: error= 6.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.331117382604361 IErMin= 1 ErrMin= 6.05D-03 ErrMax= 6.05D-03 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.87D-04 MaxDP=1.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.323754457070891 Delta-E= -0.007362925533 Rises=F Damp=F DIIS: error= 2.58D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.323754457070891 IErMin= 2 ErrMin= 2.58D-03 ErrMax= 2.58D-03 EMaxC= 1.00D-01 BMatC= 3.11D-04 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02 Coeff-Com: -0.509D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.496D+00 0.150D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.89D-04 MaxDP=1.01D-02 DE=-7.36D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.321978687108526 Delta-E= -0.001775769962 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321978687108526 IErMin= 3 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 3.11D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: 0.215D+00-0.797D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D+00-0.793D+00 0.158D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=3.17D-03 DE=-1.78D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.321837050043655 Delta-E= -0.000141637065 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.321837050043655 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 9.82D-07 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.113D+00 0.431D+00-0.977D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.431D+00-0.976D+00 0.166D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.04D-03 DE=-1.42D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.321825878198865 Delta-E= -0.000011171845 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.321825878198865 IErMin= 5 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 9.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-01-0.103D+00 0.254D+00-0.672D+00 0.149D+01 Coeff: 0.261D-01-0.103D+00 0.254D+00-0.672D+00 0.149D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=4.68D-04 DE=-1.12D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.321823327971970 Delta-E= -0.000002550227 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.321823327971970 IErMin= 6 ErrMin= 2.57D-05 ErrMax= 2.57D-05 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-02-0.149D-01 0.304D-01 0.240D-01-0.637D+00 0.159D+01 Coeff: 0.395D-02-0.149D-01 0.304D-01 0.240D-01-0.637D+00 0.159D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=3.50D-04 DE=-2.55D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.321821986070063 Delta-E= -0.000001341902 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.321821986070063 IErMin= 7 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 6.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-02 0.177D-01-0.409D-01 0.961D-01-0.146D+00-0.566D+00 Coeff-Com: 0.164D+01 Coeff: -0.462D-02 0.177D-01-0.409D-01 0.961D-01-0.146D+00-0.566D+00 Coeff: 0.164D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.55D-05 MaxDP=3.56D-04 DE=-1.34D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.321821127839030 Delta-E= -0.000000858231 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.321821127839030 IErMin= 8 ErrMin= 1.61D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-03 0.314D-02-0.662D-02 0.142D-01 0.297D-01-0.201D+00 Coeff-Com: -0.370D+00 0.153D+01 Coeff: -0.871D-03 0.314D-02-0.662D-02 0.142D-01 0.297D-01-0.201D+00 Coeff: -0.370D+00 0.153D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.11D-04 DE=-8.58D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.321820643986257 Delta-E= -0.000000483853 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.321820643986257 IErMin= 9 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.146D-02 0.359D-02-0.127D-01 0.457D-01 0.305D-01 Coeff-Com: -0.387D+00-0.131D+00 0.145D+01 Coeff: 0.363D-03-0.146D-02 0.359D-02-0.127D-01 0.457D-01 0.305D-01 Coeff: -0.387D+00-0.131D+00 0.145D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.66D-04 DE=-4.84D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.321820396909629 Delta-E= -0.000000247077 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.321820396909629 IErMin=10 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-03 0.185D-02-0.424D-02 0.721D-02-0.688D-02 0.467D-01 Coeff-Com: 0.128D-01-0.404D+00 0.122D-01 0.133D+01 Coeff: -0.462D-03 0.185D-02-0.424D-02 0.721D-02-0.688D-02 0.467D-01 Coeff: 0.128D-01-0.404D+00 0.122D-01 0.133D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.79D-04 DE=-2.47D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.321820310269231 Delta-E= -0.000000086640 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.321820310269231 IErMin=11 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-04-0.107D-03 0.339D-03-0.730D-03-0.419D-02 0.322D-01 Coeff-Com: -0.669D-03-0.353D-01-0.240D+00 0.183D-01 0.123D+01 Coeff: 0.302D-04-0.107D-03 0.339D-03-0.730D-03-0.419D-02 0.322D-01 Coeff: -0.669D-03-0.353D-01-0.240D+00 0.183D-01 0.123D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=6.20D-06 MaxDP=9.43D-05 DE=-8.66D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.321820291843892 Delta-E= -0.000000018425 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.321820291843892 IErMin=12 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-03-0.560D-03 0.121D-02-0.176D-02-0.332D-03 0.106D-01 Coeff-Com: -0.167D-02 0.526D-02 0.161D-01-0.180D+00-0.264D-01 0.118D+01 Coeff: 0.148D-03-0.560D-03 0.121D-02-0.176D-02-0.332D-03 0.106D-01 Coeff: -0.167D-02 0.526D-02 0.161D-01-0.180D+00-0.264D-01 0.118D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.51D-05 DE=-1.84D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.321820290032633 Delta-E= -0.000000001811 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.321820290032633 IErMin=13 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-04 0.193D-03-0.374D-03 0.606D-03-0.147D-02-0.178D-02 Coeff-Com: 0.583D-02 0.881D-03 0.165D-03 0.423D-01-0.628D-01-0.260D+00 Coeff-Com: 0.128D+01 Coeff: -0.539D-04 0.193D-03-0.374D-03 0.606D-03-0.147D-02-0.178D-02 Coeff: 0.583D-02 0.881D-03 0.165D-03 0.423D-01-0.628D-01-0.260D+00 Coeff: 0.128D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=2.61D-06 DE=-1.81D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.321820289881316 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.321820289881316 IErMin=14 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-05-0.714D-05-0.846D-05 0.202D-03-0.706D-03 0.122D-02 Coeff-Com: -0.153D-02 0.927D-03 0.129D-02-0.116D-01 0.171D-01 0.556D-01 Coeff-Com: -0.451D+00 0.139D+01 Coeff: 0.267D-05-0.714D-05-0.846D-05 0.202D-03-0.706D-03 0.122D-02 Coeff: -0.153D-02 0.927D-03 0.129D-02-0.116D-01 0.171D-01 0.556D-01 Coeff: -0.451D+00 0.139D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=1.63D-06 DE=-1.51D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.321820289862785 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.321820289862785 IErMin=15 ErrMin= 5.61D-08 ErrMax= 5.61D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 2.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-05 0.125D-04-0.168D-04-0.373D-04 0.267D-03-0.455D-03 Coeff-Com: 0.439D-03 0.119D-05-0.586D-03 0.311D-02-0.596D-02-0.159D-01 Coeff-Com: 0.138D+00-0.637D+00 0.152D+01 Coeff: -0.389D-05 0.125D-04-0.168D-04-0.373D-04 0.267D-03-0.455D-03 Coeff: 0.439D-03 0.119D-05-0.586D-03 0.311D-02-0.596D-02-0.159D-01 Coeff: 0.138D+00-0.637D+00 0.152D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=4.11D-07 DE=-1.85D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.321820289861648 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.321820289861648 IErMin=16 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-06-0.654D-06-0.731D-06 0.137D-04-0.845D-04 0.136D-03 Coeff-Com: -0.124D-03-0.714D-04 0.442D-04-0.462D-03 0.927D-03 0.218D-02 Coeff-Com: -0.206D-01 0.131D+00-0.543D+00 0.143D+01 Coeff: 0.274D-06-0.654D-06-0.731D-06 0.137D-04-0.845D-04 0.136D-03 Coeff: -0.124D-03-0.714D-04 0.442D-04-0.462D-03 0.927D-03 0.218D-02 Coeff: -0.206D-01 0.131D+00-0.543D+00 0.143D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=3.02D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.321820289858351 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.71D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.321820289858351 IErMin=17 ErrMin= 7.71D-09 ErrMax= 7.71D-09 EMaxC= 1.00D-01 BMatC= 2.68D-15 BMatP= 2.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.81D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.81D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.750D-06-0.665D-05 0.381D-04-0.425D-04 0.238D-04 0.372D-04 Coeff-Com: 0.626D-05 0.905D-04-0.259D-03-0.439D-03 0.532D-02-0.329D-01 Coeff-Com: 0.163D+00-0.683D+00 0.155D+01 Coeff: 0.750D-06-0.665D-05 0.381D-04-0.425D-04 0.238D-04 0.372D-04 Coeff: 0.626D-05 0.905D-04-0.259D-03-0.439D-03 0.532D-02-0.329D-01 Coeff: 0.163D+00-0.683D+00 0.155D+01 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=1.28D-07 DE=-3.30D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=4.06D-09 MaxDP=1.28D-07 DE=-3.30D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.321820289858 A.U. after 18 cycles Convg = 0.4061D-08 -V/T = 1.0022 KE=-1.442498055719D+02 PE=-1.139320155045D+03 EE= 6.121463675287D+02 Leave Link 502 at Tue Nov 17 20:04:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:04:25 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:04:25 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.6651596242 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:04:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.882D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:04:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:04:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.899401595751 Leave Link 401 at Tue Nov 17 20:04:27 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:04:28 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000723 CU -0.000672 UV -0.000834 TOTAL -230.557893 ITN= 1 MaxIt= 64 E= -230.5556635101 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5585991158 DE=-2.94D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5590583124 DE=-4.59D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5591614343 DE=-1.03D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5591860601 DE=-2.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5591895048 DE=-3.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5591873023 DE= 2.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5591841619 DE= 3.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5591813954 DE= 2.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5591792667 DE= 2.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5591777145 DE= 1.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5591766138 DE= 1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5591758434 DE= 7.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5591753081 DE= 5.35D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5591749373 DE= 3.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5591746808 DE= 2.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5591745033 DE= 1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5591743803 DE= 1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5591742950 DE= 8.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5591742357 DE= 5.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5591741945 DE= 4.12D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5591741657 DE= 2.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5591741456 DE= 2.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5591741316 DE= 1.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5591741217 DE= 9.86D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5820720870 ( 1) 0.7374633 ( 4) 0.4307016 ( 3)-0.2108226 ( 2) 0.1787705 ( 6)-0.1513635 ( 13)-0.1431395 ( 31)-0.1350749 ( 9)-0.1319816 ( 20) 0.1071267 ( 64) 0.1017271 ( 5)-0.0922205 ( 47)-0.0812829 ( 22) 0.0672542 ( 101)-0.0642901 ( 36) 0.0642713 ( 17) 0.0599012 ( 7)-0.0558286 ( 37) 0.0548136 ( 24)-0.0518893 ( 43) 0.0516451 ( 69)-0.0507491 ( 21) 0.0468149 ( 73)-0.0451224 ( 67) 0.0449526 ( 23) 0.0444936 ( 30) 0.0444693 ( 41)-0.0415579 ( 137)-0.0413998 ( 58) 0.0409040 ( 78)-0.0408337 ( 113)-0.0354747 ( 105)-0.0353357 ( 70) 0.0331754 ( 71) 0.0326265 ( 62) 0.0321807 ( 48)-0.0318619 ( 106) 0.0307173 ( 57) 0.0304449 ( 45)-0.0271491 ( 42)-0.0271175 ( 19) 0.0265812 ( 60)-0.0253408 ( 33)-0.0253364 ( 14)-0.0249908 ( 26)-0.0241748 ( 32)-0.0239104 ( 85) 0.0235450 ( 76) 0.0234575 ( 38) 0.0231778 ( 88) 0.0221287 ( ( 2) EIGENVALUE -230.5591741148 ( 4) 0.7427717 ( 1)-0.4049765 ( 6)-0.2019397 ( 20) 0.1866515 ( 2)-0.1425989 ( 13) 0.1424382 ( 3) 0.1405466 ( 47)-0.1272947 ( 37) 0.1029471 ( 9) 0.0979954 ( 31) 0.0928979 ( 22) 0.0903194 ( 5)-0.0863535 ( 7)-0.0839173 ( 24)-0.0795600 ( 137)-0.0719257 ( 58) 0.0702123 ( 21) 0.0615677 ( 64)-0.0612431 ( 113)-0.0611345 ( 17)-0.0597704 ( 71) 0.0589173 ( 70) 0.0582929 ( 36)-0.0578130 ( 106) 0.0534509 ( 30)-0.0406574 ( 76) 0.0391279 ( 19) 0.0363267 ( 23)-0.0355397 ( 41) 0.0354427 ( 101) 0.0351668 ( 26)-0.0336138 ( 45)-0.0323472 ( 69) 0.0303432 ( 43)-0.0297551 ( 32)-0.0296725 ( 48) 0.0294072 ( 67)-0.0279384 ( 42) 0.0274841 ( 99)-0.0270611 ( 78) 0.0268336 ( 107) 0.0257797 ( 66) 0.0256212 ( 166)-0.0249590 ( 72)-0.0242095 ( 125)-0.0239850 ( 57)-0.0238639 ( 39) 0.0237307 ( 28)-0.0236153 ( 105) 0.0228551 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191625D+01 2 0.137434D-02 0.117538D+01 3 0.458556D-02 -0.211515D+00 0.176825D+01 4 0.182989D-01 0.845933D+00 -0.168103D+00 0.858865D+00 5 0.614105D-01 -0.171204D+00 0.352576D+00 0.140156D+00 0.189778D+00 6 0.903057D-03 -0.905233D-01 -0.243764D-01 0.963335D-02 -0.476153D-02 6 6 0.914772D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192843D+01 2 -0.137437D-02 0.160898D+01 3 -0.458555D-02 0.211515D+00 0.175581D+01 4 -0.182989D-01 -0.845933D+00 0.168103D+00 0.455599D+00 5 -0.614106D-01 0.171204D+00 -0.352576D+00 -0.140156D+00 0.171232D+00 6 -0.903094D-03 0.905232D-01 0.243764D-01 -0.963335D-02 0.476154D-02 6 6 0.799395D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192234D+01 2 -0.145308D-07 0.139218D+01 3 0.635988D-08 -0.403365D-07 0.176203D+01 4 0.971799D-09 -0.614676D-07 0.144823D-08 0.657232D+00 5 -0.396727D-07 0.350381D-07 0.173212D-07 -0.280066D-07 0.180505D+00 6 -0.187321D-07 -0.172456D-07 0.318961D-09 0.343739D-08 0.662814D-08 6 6 0.857084D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 20:09:58 2009, MaxMem= 104857600 cpu: 329.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:09:58 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 20:09:59 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= -0.0228980 Derivative Coupling -0.0006517882 0.0010864317 -0.0009200181 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001340996 0.0003413299 0.0000749794 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0121343592 0.0115012867 0.0078239999 -0.0151935811 -0.0037031863 -0.0257400966 0.0050996334 -0.0070207811 -0.0038716800 0.0281142589 -0.0539198835 0.0177123488 0.0043755869 0.0045655658 -0.0052771086 -0.0234246567 0.0102182444 0.0214799660 0.0001096438 0.0007661469 -0.0019714293 0.0274306636 0.0435249959 -0.0191310785 -0.0046505609 -0.0121639400 0.0010180756 -0.0092089401 0.0048037898 0.0088020415 Unscaled Gradient Difference 0.0021556216 -0.0022802049 -0.0046843162 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001331118 -0.0020485621 0.0000178980 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0241478019 -0.0818986798 -0.0331112926 0.0350040917 0.0442129067 0.0694915631 -0.0896893242 0.0470331115 -0.0595099969 -0.0943591241 0.0122165539 -0.0244951627 -0.0091798368 -0.0069300648 0.0039872747 0.0643263554 0.0658849498 0.1154765048 0.0123252059 0.0063945004 -0.0123876312 0.0621325111 -0.0648707525 -0.0569010306 0.0029252976 -0.0131672639 -0.0032096306 -0.0099217118 -0.0045464944 0.0053258202 Gradient of iOther State 0.0027468296 -0.0032696416 0.0067819768 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007538703 0.0017699033 -0.0018893395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048299169 0.0336820083 0.0247182463 0.0012070769 -0.0275084237 -0.0130120386 0.0513792459 -0.0165428105 0.0421350983 0.0218751035 0.0351906427 -0.0101962229 0.0023384933 0.0005521392 0.0030328673 -0.0188544518 -0.0247132206 -0.0943990669 -0.0070779017 -0.0050478459 0.0103712187 -0.0734541567 -0.0153689833 0.0416928354 -0.0005570324 0.0222702154 0.0009781231 0.0148130063 -0.0010139833 -0.0102136980 Gradient of iVec State. 0.0049024512 -0.0055498465 0.0020976605 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008869820 -0.0002786588 -0.0018714415 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0289777187 -0.0482166715 -0.0083930462 0.0362111686 0.0167044831 0.0564795245 -0.0383100783 0.0304903010 -0.0173748986 -0.0724840207 0.0474071966 -0.0346913857 -0.0068413435 -0.0063779256 0.0070201420 0.0454719036 0.0411717292 0.0210774378 0.0052473041 0.0013466545 -0.0020164125 -0.0113216456 -0.0802397358 -0.0152081951 0.0023682652 0.0091029515 -0.0022315074 0.0048912945 -0.0055604778 -0.0048878778 The angle between DerCp and UGrDif has cos=-0.239 and it is: 1.812 rad or :103.83 degrees. The length**2 of DerCp is:0.0099 and GrDif is:0.0738 But the length of DerCp is:0.0995 and GrDif is:0.2717 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0995) and UGrDif(L=0.2717) is 103.83 degs Angle of Force (L=0.1756) and UGrDif(L=0.2717) is 36.08 degs Angle of Force (L=0.1756) and DerCp (L=0.0995) is 136.29 degs Projected Gradient of iVec State. 0.0033179882 -0.0034805048 0.0032260009 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0009618768 0.0009515942 -0.0018049489 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0064399680 -0.0011576482 0.0137774655 0.0059149306 -0.0062176620 0.0007161403 0.0057990041 0.0030531185 0.0047037298 -0.0035394577 -0.0113342920 -0.0064759285 0.0014913073 0.0011632511 0.0000554804 -0.0057481700 0.0226049462 -0.0079270883 -0.0000112629 -0.0006788607 0.0014247581 -0.0112010146 -0.0088680061 -0.0093840656 -0.0035131846 0.0027853041 0.0001748423 0.0000880148 0.0011787596 0.0015136141 Projected Ivec Gradient: RMS= 0.00356 MAX= 0.02260 Leave Link 1003 at Tue Nov 17 20:11:19 2009, MaxMem= 104857600 cpu: 80.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.080239736 RMS 0.016028676 Leave Link 716 at Tue Nov 17 20:11:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 20:11:20 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= 85.791922024 ECS= 2.148787547 EG= 0.228364344 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.169073914 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 119.4534957490 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:11:22 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 Tue Nov 17 20:11:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:11:23 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 Tue Nov 17 20:11:23 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= 0.214379871062093 DIIS: error= 5.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.214379871062093 IErMin= 1 ErrMin= 5.64D-03 ErrMax= 5.64D-03 EMaxC= 1.00D-01 BMatC= 8.20D-04 BMatP= 8.20D-04 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.06D-03 MaxDP=1.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.210893002178480 Delta-E= -0.003486868884 Rises=F Damp=F DIIS: error= 2.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.210893002178480 IErMin= 2 ErrMin= 2.50D-03 ErrMax= 2.50D-03 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 8.20D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: -0.662D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.645D+00 0.164D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=1.00D-02 DE=-3.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.209850715976700 Delta-E= -0.001042286202 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.209850715976700 IErMin= 3 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 7.00D-06 BMatP= 1.60D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.274D+00-0.827D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.824D+00 0.155D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=4.55D-04 MaxDP=2.35D-03 DE=-1.04D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.209792888913043 Delta-E= -0.000057827064 Rises=F Damp=F DIIS: error= 8.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.209792888913043 IErMin= 4 ErrMin= 8.88D-05 ErrMax= 8.88D-05 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 7.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.331D+00-0.757D+00 0.153D+01 Coeff: -0.105D+00 0.331D+00-0.757D+00 0.153D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=6.81D-04 DE=-5.78D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.209788557972999 Delta-E= -0.000004330940 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.209788557972999 IErMin= 5 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.457D-01 0.142D+00-0.598D+00 0.149D+01 Coeff: 0.132D-01-0.457D-01 0.142D+00-0.598D+00 0.149D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=7.26D-05 MaxDP=4.39D-04 DE=-4.33D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.209787249471432 Delta-E= -0.000001308502 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.209787249471432 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 7.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.684D-02 0.246D-01-0.951D-01 0.574D+00-0.214D+01 0.264D+01 Coeff: -0.684D-02 0.246D-01-0.951D-01 0.574D+00-0.214D+01 0.264D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=9.43D-05 MaxDP=4.90D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.209786189717349 Delta-E= -0.000001059754 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.209786189717349 IErMin= 7 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 3.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.314D-01-0.434D-01-0.141D+00 0.116D+01-0.221D+01 Coeff-Com: 0.221D+01 Coeff: -0.109D-01 0.314D-01-0.434D-01-0.141D+00 0.116D+01-0.221D+01 Coeff: 0.221D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=3.70D-04 DE=-1.06D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.209785778126474 Delta-E= -0.000000411591 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.209785778126474 IErMin= 8 ErrMin= 7.75D-06 ErrMax= 7.75D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.754D-02 0.809D-02 0.563D-01-0.429D+00 0.899D+00 Coeff-Com: -0.150D+01 0.197D+01 Coeff: 0.281D-02-0.754D-02 0.809D-02 0.563D-01-0.429D+00 0.899D+00 Coeff: -0.150D+01 0.197D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=2.28D-04 DE=-4.12D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.209785675544026 Delta-E= -0.000000102582 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.209785675544026 IErMin= 9 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.444D-02-0.740D-02-0.520D-02 0.102D+00-0.216D+00 Coeff-Com: 0.410D+00-0.919D+00 0.163D+01 Coeff: -0.154D-02 0.444D-02-0.740D-02-0.520D-02 0.102D+00-0.216D+00 Coeff: 0.410D+00-0.919D+00 0.163D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.67D-05 DE=-1.03D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.209785664297201 Delta-E= -0.000000011247 Rises=F Damp=F DIIS: error= 8.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.209785664297201 IErMin=10 ErrMin= 8.44D-07 ErrMax= 8.44D-07 EMaxC= 1.00D-01 BMatC= 6.27D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-03-0.205D-02 0.288D-02 0.636D-02-0.642D-01 0.131D+00 Coeff-Com: -0.192D+00 0.323D+00-0.749D+00 0.154D+01 Coeff: 0.733D-03-0.205D-02 0.288D-02 0.636D-02-0.642D-01 0.131D+00 Coeff: -0.192D+00 0.323D+00-0.749D+00 0.154D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=1.94D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.209785663408937 Delta-E= -0.000000000888 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.209785663408937 IErMin=11 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 6.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.991D-03-0.153D-02-0.155D-02 0.242D-01-0.523D-01 Coeff-Com: 0.808D-01-0.131D+00 0.287D+00-0.780D+00 0.157D+01 Coeff: -0.350D-03 0.991D-03-0.153D-02-0.155D-02 0.242D-01-0.523D-01 Coeff: 0.808D-01-0.131D+00 0.287D+00-0.780D+00 0.157D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=3.84D-06 DE=-8.88D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.209785663350260 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 7.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.209785663350260 IErMin=12 ErrMin= 7.50D-08 ErrMax= 7.50D-08 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-03-0.339D-03 0.441D-03 0.128D-02-0.116D-01 0.229D-01 Coeff-Com: -0.330D-01 0.535D-01-0.121D+00 0.334D+00-0.825D+00 0.158D+01 Coeff: 0.123D-03-0.339D-03 0.441D-03 0.128D-02-0.116D-01 0.229D-01 Coeff: -0.330D-01 0.535D-01-0.121D+00 0.334D+00-0.825D+00 0.158D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=1.08D-06 DE=-5.87D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.209785663346722 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.209785663346722 IErMin=13 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 2.58D-14 BMatP= 3.44D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-04 0.157D-03-0.224D-03-0.393D-03 0.441D-02-0.887D-02 Coeff-Com: 0.130D-01-0.213D-01 0.499D-01-0.139D+00 0.357D+00-0.861D+00 Coeff-Com: 0.161D+01 Coeff: -0.561D-04 0.157D-03-0.224D-03-0.393D-03 0.441D-02-0.887D-02 Coeff: 0.130D-01-0.213D-01 0.499D-01-0.139D+00 0.357D+00-0.861D+00 Coeff: 0.161D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=2.90D-07 DE=-3.54D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.209785663346352 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.18D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.209785663346352 IErMin=14 ErrMin= 6.18D-09 ErrMax= 6.18D-09 EMaxC= 1.00D-01 BMatC= 2.58D-15 BMatP= 2.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-04-0.406D-04 0.576D-04 0.105D-03-0.117D-02 0.235D-02 Coeff-Com: -0.359D-02 0.603D-02-0.142D-01 0.394D-01-0.103D+00 0.278D+00 Coeff-Com: -0.750D+00 0.155D+01 Coeff: 0.146D-04-0.406D-04 0.576D-04 0.105D-03-0.117D-02 0.235D-02 Coeff: -0.359D-02 0.603D-02-0.142D-01 0.394D-01-0.103D+00 0.278D+00 Coeff: -0.750D+00 0.155D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=8.18D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.209785663346239 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.00D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.209785663346239 IErMin=15 ErrMin= 2.00D-09 ErrMax= 2.00D-09 EMaxC= 1.00D-01 BMatC= 3.45D-16 BMatP= 2.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-06 0.273D-05-0.708D-05 0.263D-04-0.610D-04 0.734D-04 Coeff-Com: 0.523D-04-0.185D-03 0.486D-03-0.151D-02 0.465D-02-0.252D-01 Coeff-Com: 0.163D+00-0.783D+00 0.164D+01 Coeff: -0.882D-06 0.273D-05-0.708D-05 0.263D-04-0.610D-04 0.734D-04 Coeff: 0.523D-04-0.185D-03 0.486D-03-0.151D-02 0.465D-02-0.252D-01 Coeff: 0.163D+00-0.783D+00 0.164D+01 Gap= 0.260 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=3.80D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.08D-09 MaxDP=3.80D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.209785663346 A.U. after 16 cycles Convg = 0.5082D-08 -V/T = 1.0042 KE=-4.940722343404D+01 PE=-1.687466749350D+02 EE= 9.891018828342D+01 Leave Link 502 at Tue Nov 17 20:11:23 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 Tue Nov 17 20:11:23 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: 0.209785663346 ONIOM: gridpoint 2 method: high system: model energy: -230.559174114805 ONIOM: gridpoint 3 method: low system: real energy: 0.321820289858 ONIOM: extrapolated energy = -230.447139488293 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0997) and UGrDif(L=0.2724) is 103.82 degs Angle of Force (L=0.1762) and UGrDif(L=0.2724) is 36.00 degs Angle of Force (L=0.1762) and DerCp (L=0.0997) is 136.32 degs Conical Intersection: SCoef= 0.16810037 EDif= -0.02289797 (' Scaled Projected Gradient of iVec State. ') 0.0026615167 -0.0027934003 0.0017664531 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007126611 0.0004415324 -0.0013042654 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0107173602 -0.0146535227 0.0077640378 0.0117276962 0.0011656816 0.0122676948 -0.0091851269 0.0108991926 -0.0052578084 -0.0192429977 -0.0094354682 -0.0105246750 -0.0000320483 0.0000166074 0.0007081335 0.0049458484 0.0336494482 0.0114401389 0.0020500375 0.0003924671 -0.0006519537 0.0002771728 -0.0206648680 -0.0182763076 -0.0030364408 0.0005509997 -0.0003591494 -0.0015956793 0.0004313303 0.0024277014 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:11:23 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 -0.002661517 0.002793400 -0.001766453 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 -0.000712661 -0.000441532 0.001304265 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.010717360 0.014653523 -0.007764038 32 6 -0.011727696 -0.001165682 -0.012267695 33 6 0.009185127 -0.010899193 0.005257808 34 6 0.019242998 0.009435468 0.010524675 35 1 0.000032048 -0.000016607 -0.000708133 36 6 -0.004945848 -0.033649448 -0.011440139 37 1 -0.002050038 -0.000392467 0.000651954 38 6 -0.000277173 0.020664868 0.018276308 39 1 0.003036441 -0.000551000 0.000359149 40 1 0.001595679 -0.000431330 -0.002427701 ------------------------------------------------------------------- Cartesian Forces: Max 0.033649448 RMS 0.005456563 Leave Link 716 at Tue Nov 17 20:11:23 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031120263 RMS 0.002959338 Search for a local minimum. Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.00228 0.00511 0.00523 0.00541 0.00549 Eigenvalues --- 0.00835 0.00884 0.01071 0.01297 0.01591 Eigenvalues --- 0.01734 0.01996 0.02099 0.02151 0.02303 Eigenvalues --- 0.02606 0.03002 0.03055 0.03522 0.03571 Eigenvalues --- 0.03616 0.03756 0.03896 0.04397 0.04657 Eigenvalues --- 0.04680 0.04827 0.04943 0.04948 0.04984 Eigenvalues --- 0.04991 0.05099 0.05364 0.05658 0.06246 Eigenvalues --- 0.06911 0.07619 0.07799 0.07879 0.08042 Eigenvalues --- 0.08140 0.08346 0.08363 0.08627 0.08657 Eigenvalues --- 0.08677 0.08705 0.09392 0.10481 0.11051 Eigenvalues --- 0.11974 0.12067 0.12266 0.12346 0.12433 Eigenvalues --- 0.12456 0.13008 0.13724 0.14820 0.15967 Eigenvalues --- 0.15992 0.16017 0.16139 0.16473 0.17281 Eigenvalues --- 0.18714 0.19995 0.21599 0.21876 0.21929 Eigenvalues --- 0.21948 0.22042 0.23298 0.23717 0.29363 Eigenvalues --- 0.29932 0.30089 0.30300 0.30430 0.30578 Eigenvalues --- 0.30632 0.30680 0.30766 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 0.34860 0.36010 Eigenvalues --- 0.36482 0.36489 0.36494 0.37099 0.40212 Eigenvalues --- 0.42546 0.44960 1.16232 3.920101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 85.55 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04011560 RMS(Int)= 0.00059255 Iteration 2 RMS(Cart)= 0.00123784 RMS(Int)= 0.00014930 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12398 -0.00002 0.00000 -0.00002 -0.00002 2.12396 R2 2.12570 0.00002 0.00000 0.00006 0.00006 2.12576 R3 2.86384 0.00015 0.00000 -0.00045 -0.00044 2.86340 R4 2.79054 0.00311 0.00000 -0.00454 -0.00445 2.78610 R5 2.12075 0.00001 0.00000 0.00002 0.00002 2.12077 R6 2.12114 0.00000 0.00000 -0.00002 -0.00002 2.12112 R7 2.87750 -0.00001 0.00000 0.00041 0.00043 2.87793 R8 2.12098 0.00001 0.00000 0.00001 0.00001 2.12099 R9 2.11939 0.00000 0.00000 -0.00003 -0.00003 2.11937 R10 2.87882 -0.00016 0.00000 0.00011 -0.00006 2.87876 R11 2.12539 -0.00001 0.00000 0.00000 0.00000 2.12539 R12 2.11997 -0.00001 0.00000 0.00000 0.00000 2.11996 R13 2.87795 -0.00006 0.00000 0.00062 0.00064 2.87858 R14 2.11934 -0.00001 0.00000 0.00000 0.00000 2.11935 R15 2.11997 0.00002 0.00000 0.00002 0.00002 2.11999 R16 2.89381 -0.00016 0.00000 0.00090 0.00075 2.89455 R17 2.11918 0.00001 0.00000 -0.00001 -0.00001 2.11917 R18 2.12012 -0.00003 0.00000 -0.00002 -0.00002 2.12010 R19 2.88499 -0.00022 0.00000 0.00103 0.00106 2.88606 R20 2.12533 0.00001 0.00000 0.00001 0.00001 2.12534 R21 2.11983 0.00001 0.00000 0.00000 0.00000 2.11983 R22 2.88286 -0.00008 0.00000 0.00056 0.00040 2.88326 R23 2.11967 0.00000 0.00000 0.00002 0.00002 2.11969 R24 2.12099 -0.00001 0.00000 -0.00001 -0.00001 2.12098 R25 2.88825 -0.00025 0.00000 0.00104 0.00108 2.88933 R26 2.12065 0.00000 0.00000 -0.00001 -0.00001 2.12064 R27 2.12125 0.00000 0.00000 0.00001 0.00001 2.12126 R28 2.87202 0.00004 0.00000 -0.00020 -0.00017 2.87185 R29 2.12528 -0.00001 0.00000 -0.00004 -0.00004 2.12523 R30 2.12402 0.00002 0.00000 0.00003 0.00003 2.12405 R31 2.80039 0.00062 0.00000 0.00172 0.00179 2.80219 R32 2.63171 -0.00175 0.00000 -0.00041 -0.00029 2.63142 R33 2.66972 -0.01789 0.00000 -0.00616 -0.00624 2.66348 R34 2.83426 -0.01937 0.00000 -0.00449 -0.00440 2.82986 R35 2.03015 0.00009 0.00000 -0.00015 -0.00015 2.03000 R36 2.78121 -0.00042 0.00000 0.00102 0.00099 2.78220 R37 2.03016 -0.00019 0.00000 -0.00025 -0.00025 2.02991 R38 2.72846 0.00637 0.00000 -0.00290 -0.00280 2.72566 R39 2.03271 0.00012 0.00000 0.00049 0.00049 2.03320 R40 2.83113 -0.03112 0.00000 -0.01006 -0.01008 2.82105 R41 2.03206 0.00052 0.00000 0.00063 0.00063 2.03270 A1 1.90447 0.00007 0.00000 0.00150 0.00147 1.90594 A2 1.90058 -0.00027 0.00000 -0.00133 -0.00141 1.89917 A3 1.93962 -0.00032 0.00000 -0.00002 0.00025 1.93987 A4 2.00535 0.00001 0.00000 0.00877 0.00896 2.01431 A5 1.59997 -0.00010 0.00000 0.00682 0.00673 1.60670 A6 2.09334 0.00063 0.00000 -0.01347 -0.01382 2.07951 A7 1.86253 0.00022 0.00000 -0.00376 -0.00396 1.85857 A8 1.95486 -0.00015 0.00000 0.00524 0.00551 1.96037 A9 1.90201 -0.00011 0.00000 -0.00452 -0.00466 1.89735 A10 1.88386 -0.00002 0.00000 0.00050 0.00049 1.88435 A11 1.87768 -0.00011 0.00000 -0.00203 -0.00175 1.87593 A12 1.97768 0.00017 0.00000 0.00390 0.00367 1.98135 A13 1.89421 0.00008 0.00000 -0.00101 -0.00115 1.89306 A14 1.92901 0.00035 0.00000 0.00019 -0.00003 1.92897 A15 1.93871 -0.00074 0.00000 -0.00003 0.00055 1.93926 A16 1.87811 -0.00012 0.00000 0.00099 0.00109 1.87920 A17 1.87932 0.00039 0.00000 -0.00298 -0.00335 1.87597 A18 1.94213 0.00006 0.00000 0.00269 0.00271 1.94484 A19 1.89225 -0.00021 0.00000 -0.00058 -0.00055 1.89171 A20 1.90530 -0.00037 0.00000 0.00087 0.00122 1.90652 A21 1.99274 0.00097 0.00000 0.00010 -0.00052 1.99222 A22 1.85740 0.00015 0.00000 -0.00089 -0.00098 1.85641 A23 1.90617 -0.00039 0.00000 0.00062 0.00084 1.90701 A24 1.90517 -0.00020 0.00000 -0.00021 -0.00005 1.90512 A25 1.87329 0.00044 0.00000 -0.00233 -0.00239 1.87090 A26 1.93964 0.00040 0.00000 0.00104 0.00102 1.94066 A27 1.98812 -0.00141 0.00000 0.00239 0.00252 1.99064 A28 1.85796 -0.00022 0.00000 -0.00055 -0.00053 1.85743 A29 1.88660 0.00033 0.00000 -0.00031 -0.00018 1.88642 A30 1.91248 0.00053 0.00000 -0.00052 -0.00072 1.91176 A31 1.88133 0.00021 0.00000 -0.00083 -0.00063 1.88070 A32 1.91730 -0.00027 0.00000 0.00070 0.00089 1.91819 A33 1.98929 0.00010 0.00000 0.00101 0.00037 1.98966 A34 1.85224 0.00002 0.00000 -0.00127 -0.00136 1.85088 A35 1.87658 -0.00001 0.00000 -0.00161 -0.00145 1.87513 A36 1.94053 -0.00004 0.00000 0.00167 0.00189 1.94242 A37 1.91020 0.00015 0.00000 -0.00037 -0.00046 1.90974 A38 1.89386 0.00007 0.00000 -0.00112 -0.00116 1.89269 A39 1.99738 -0.00035 0.00000 0.00267 0.00289 2.00027 A40 1.86386 -0.00006 0.00000 -0.00010 -0.00007 1.86379 A41 1.89986 -0.00014 0.00000 -0.00059 -0.00068 1.89918 A42 1.89407 0.00035 0.00000 -0.00065 -0.00070 1.89337 A43 1.92502 0.00031 0.00000 0.00238 0.00241 1.92743 A44 1.88759 -0.00015 0.00000 -0.00217 -0.00218 1.88540 A45 1.95991 -0.00030 0.00000 -0.00104 -0.00107 1.95884 A46 1.86880 -0.00004 0.00000 0.00009 0.00009 1.86889 A47 1.91874 0.00004 0.00000 0.00104 0.00108 1.91982 A48 1.90110 0.00014 0.00000 -0.00034 -0.00037 1.90073 A49 1.88584 0.00000 0.00000 -0.00353 -0.00343 1.88240 A50 1.95786 -0.00003 0.00000 0.00515 0.00512 1.96298 A51 1.92623 0.00004 0.00000 -0.00416 -0.00434 1.92189 A52 1.88019 0.00001 0.00000 0.00032 0.00031 1.88049 A53 1.87449 -0.00027 0.00000 -0.00389 -0.00389 1.87059 A54 1.93601 0.00022 0.00000 0.00556 0.00565 1.94165 A55 1.94468 -0.00031 0.00000 0.00183 0.00198 1.94666 A56 1.91152 0.00044 0.00000 0.00167 0.00152 1.91304 A57 1.81159 -0.00021 0.00000 -0.00853 -0.00853 1.80306 A58 1.89421 -0.00003 0.00000 0.00124 0.00123 1.89545 A59 1.97848 0.00009 0.00000 0.00440 0.00431 1.98279 A60 1.92199 0.00005 0.00000 -0.00093 -0.00084 1.92115 A61 2.15124 0.00017 0.00000 0.00291 0.00277 2.15400 A62 2.15201 0.00075 0.00000 -0.00071 -0.00096 2.15105 A63 1.97355 -0.00095 0.00000 0.00162 0.00143 1.97498 A64 2.03375 -0.00304 0.00000 -0.00152 -0.00149 2.03225 A65 2.14713 0.00206 0.00000 0.00332 0.00327 2.15040 A66 2.10204 0.00095 0.00000 -0.00153 -0.00158 2.10047 A67 2.03955 -0.00150 0.00000 -0.00435 -0.00428 2.03527 A68 2.13852 0.00164 0.00000 0.00515 0.00510 2.14362 A69 2.10311 -0.00013 0.00000 -0.00046 -0.00051 2.10260 A70 2.07343 0.00183 0.00000 0.00139 0.00151 2.07494 A71 2.10997 -0.00407 0.00000 -0.00458 -0.00467 2.10530 A72 2.09978 0.00223 0.00000 0.00324 0.00315 2.10292 A73 2.09938 0.00440 0.00000 0.00084 0.00095 2.10034 A74 2.08797 -0.00176 0.00000 0.00058 0.00051 2.08848 A75 2.09564 -0.00259 0.00000 -0.00152 -0.00159 2.09405 A76 2.10989 0.00409 0.00000 0.02782 0.02783 2.13772 A77 2.13487 -0.00054 0.00000 0.01202 0.01143 2.14631 A78 1.50039 -0.00622 0.00000 -0.00395 -0.00419 1.49620 D1 2.67451 -0.00004 0.00000 -0.02344 -0.02337 2.65115 D2 0.61648 -0.00007 0.00000 -0.02463 -0.02456 0.59192 D3 -1.58582 -0.00010 0.00000 -0.03007 -0.02978 -1.61560 D4 0.53268 0.00008 0.00000 -0.03057 -0.03058 0.50210 D5 -1.52536 0.00005 0.00000 -0.03176 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-0.04507 -0.04495 2.64832 D80 -1.49399 -0.00013 0.00000 -0.04125 -0.04114 -1.53513 D81 0.55808 0.00002 0.00000 -0.04606 -0.04590 0.51218 D82 0.64145 -0.00005 0.00000 -0.03629 -0.03626 0.60519 D83 2.73737 0.00000 0.00000 -0.03248 -0.03245 2.70492 D84 -1.49374 0.00015 0.00000 -0.03728 -0.03722 -1.53096 D85 -1.40896 -0.00002 0.00000 -0.03744 -0.03742 -1.44638 D86 0.68696 0.00003 0.00000 -0.03362 -0.03361 0.65335 D87 2.73903 0.00017 0.00000 -0.03843 -0.03838 2.70066 D88 1.14209 -0.00080 0.00000 0.00505 0.00523 1.14732 D89 -1.86978 -0.00052 0.00000 -0.03368 -0.03346 -1.90324 D90 -0.97055 -0.00033 0.00000 0.00597 0.00605 -0.96450 D91 2.30077 -0.00005 0.00000 -0.03276 -0.03264 2.26812 D92 -3.09632 -0.00038 0.00000 0.00197 0.00205 -3.09427 D93 0.17500 -0.00010 0.00000 -0.03675 -0.03664 0.13836 D94 -3.14037 0.00104 0.00000 -0.03304 -0.03307 3.10975 D95 -0.02361 -0.00012 0.00000 -0.02022 -0.02025 -0.04386 D96 -0.11658 0.00090 0.00000 0.00195 0.00194 -0.11463 D97 3.00019 -0.00027 0.00000 0.01477 0.01477 3.01495 D98 -3.09243 0.00242 0.00000 0.02757 0.02751 -3.06492 D99 0.11695 0.00241 0.00000 0.02203 0.02203 0.13899 D100 0.16702 0.00261 0.00000 -0.00772 -0.00772 0.15929 D101 -2.90678 0.00260 0.00000 -0.01326 -0.01320 -2.91998 D102 -0.75520 -0.00188 0.00000 0.00097 0.00095 -0.75425 D103 2.39143 0.00000 0.00000 -0.01124 -0.01132 2.38011 D104 2.41054 -0.00077 0.00000 -0.01157 -0.01155 2.39899 D105 -0.72601 0.00111 0.00000 -0.02378 -0.02383 -0.74984 D106 0.60689 0.00558 0.00000 0.01430 0.01447 0.62136 D107 -2.51369 0.00253 0.00000 0.02037 0.02043 -2.49326 D108 -2.60104 0.00567 0.00000 0.01996 0.02005 -2.58099 D109 0.56157 0.00261 0.00000 0.02602 0.02601 0.58758 D110 -2.85126 0.00087 0.00000 0.02256 0.02226 -2.82900 D111 1.23951 0.00439 0.00000 0.00116 0.00110 1.24061 D112 0.28533 -0.00102 0.00000 0.03468 0.03449 0.31981 D113 -1.90709 0.00250 0.00000 0.01327 0.01333 -1.89376 D114 2.93264 -0.00322 0.00000 -0.04485 -0.04496 2.88768 D115 -1.18009 -0.00283 0.00000 -0.00921 -0.00927 -1.18936 D116 -0.23006 -0.00014 0.00000 -0.05092 -0.05091 -0.28097 D117 1.94039 0.00025 0.00000 -0.01527 -0.01522 1.92517 Item Value Threshold Converged? Maximum Force 0.031120 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.244495 0.001800 NO RMS Displacement 0.040253 0.001200 NO Predicted change in Energy=-8.330069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:11:25 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511813 1.683867 1.844837 2 1 0 -0.880416 0.622103 1.852164 3 1 0 -1.101129 2.285261 2.590788 4 6 0 -0.543388 2.202303 0.421392 5 1 0 -0.688411 3.313032 0.490093 6 1 0 -1.398733 1.777292 -0.168223 7 6 0 0.816873 1.957183 -0.218095 8 1 0 1.182999 0.945593 0.101871 9 1 0 0.730077 1.949810 -1.336228 10 6 0 1.838238 2.984055 0.254146 11 1 0 1.735356 3.100405 1.368076 12 1 0 1.591282 3.983224 -0.192161 13 6 0 3.280649 2.628799 -0.082941 14 1 0 3.469921 2.972557 -1.133556 15 1 0 3.435995 1.517761 -0.079903 16 6 0 4.316739 3.293348 0.828701 17 1 0 5.226633 3.511142 0.210450 18 1 0 3.934707 4.288187 1.179446 19 6 0 4.759162 2.423612 2.003550 20 1 0 3.884740 1.819822 2.371962 21 1 0 5.525566 1.692171 1.634793 22 6 0 5.353301 3.196073 3.177531 23 1 0 6.303857 3.705978 2.869908 24 1 0 4.626459 4.000715 3.467312 25 6 0 5.609290 2.299859 4.389558 26 1 0 5.950748 1.299781 4.011970 27 1 0 6.412973 2.704834 5.060487 28 6 0 4.315797 2.073064 5.154403 29 1 0 4.322753 1.086269 5.693817 30 1 0 4.175352 2.893546 5.909692 31 6 0 3.275783 2.166965 4.101595 32 6 0 3.157126 1.253563 3.057257 33 6 0 2.376361 3.247190 3.998083 34 6 0 2.023306 1.474053 2.104191 35 1 0 3.835220 0.432899 2.913495 36 6 0 1.338838 3.144234 2.958587 37 1 0 2.461264 4.134921 4.596906 38 6 0 0.727000 1.822246 2.632155 39 1 0 2.173493 1.381197 1.042853 40 1 0 1.039866 4.023563 2.415969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123950 0.000000 3 H 1.124905 1.833132 0.000000 4 C 1.515246 2.158177 2.241481 0.000000 5 H 2.126193 3.022119 2.374777 1.122262 0.000000 6 H 2.201765 2.384340 2.821124 1.122451 1.815609 7 C 2.468967 2.991522 3.417044 1.522937 2.146098 8 H 2.540741 2.725042 3.634096 2.159125 3.042640 9 H 3.425229 3.810819 4.345952 2.185107 2.684387 10 C 3.121462 3.939994 3.819435 2.512219 2.558877 11 H 2.698823 3.635737 3.194546 2.625923 2.586640 12 H 3.722823 4.646041 4.228115 2.846918 2.472171 13 C 4.357980 5.008585 5.144591 3.880658 4.068167 14 H 5.136706 5.776209 5.936127 4.372390 4.477039 15 H 4.395157 4.813159 5.320446 4.068831 4.534162 16 C 5.190171 5.932407 5.785713 4.997711 5.016629 17 H 6.240185 6.952540 6.870907 5.920363 5.924963 18 H 5.195841 6.089181 5.600289 4.997888 4.774866 19 C 5.324997 5.922263 5.891265 5.537982 5.723432 20 H 4.430126 4.940792 5.012325 4.853795 5.165734 21 H 6.041037 6.498377 6.721515 6.210054 6.523115 22 C 6.201806 6.873219 6.544731 6.584438 6.613492 23 H 7.182831 7.884153 7.545208 7.425701 7.396603 24 H 5.865326 6.659534 6.042875 6.264123 6.130627 25 C 6.657549 7.167253 6.947338 7.321974 7.476188 26 H 6.827055 7.196444 7.260846 7.475333 7.780439 27 H 7.702949 8.235570 7.920680 8.376437 8.466880 28 C 5.866048 6.325401 5.996686 6.784525 6.952367 29 H 6.208445 6.484343 6.362771 7.261083 7.559694 30 H 6.321066 6.869044 6.263097 7.270884 7.294121 31 C 4.435338 4.971974 4.631834 5.303886 5.483726 32 C 3.887960 4.260603 4.406215 4.641303 5.061610 33 C 3.927085 4.701345 3.872818 4.733861 4.658664 34 C 2.556973 3.036600 3.264495 3.154374 3.652474 35 H 4.647972 4.837297 5.282321 5.339810 5.884834 36 C 2.607301 3.537004 2.612766 3.296569 3.198701 37 H 4.735054 5.571384 4.487359 5.495258 5.240407 38 C 1.474339 2.152328 1.886305 2.577945 2.968881 39 H 2.818804 3.249242 3.733173 2.905490 3.496860 40 H 2.864974 3.946554 2.763352 3.130818 2.683429 6 7 8 9 10 6 H 0.000000 7 C 2.223457 0.000000 8 H 2.725805 1.122382 0.000000 9 H 2.434303 1.121521 1.811551 0.000000 10 C 3.480324 1.523372 2.146591 2.197037 0.000000 11 H 3.732741 2.160210 2.559607 3.106077 1.124705 12 H 3.715764 2.169153 3.079018 2.487034 1.121837 13 C 4.756990 2.557250 2.695826 2.921844 1.523281 14 H 5.105323 2.984580 3.296191 2.931524 2.142018 15 H 4.842495 2.659321 2.331612 3.014467 2.194183 16 C 5.996575 3.889753 3.982532 4.399563 2.562956 17 H 6.858943 4.695149 4.790074 5.004896 3.429425 18 H 6.047015 4.136132 4.461614 4.697475 2.636688 19 C 6.561555 4.549166 4.311597 5.254725 3.450552 20 H 5.862545 4.017346 3.635518 4.870264 3.166821 21 H 7.155699 5.067072 4.665310 5.647128 4.143856 22 C 7.667919 5.800371 5.649404 6.580379 4.576768 23 H 8.501763 6.534604 6.442433 7.200190 5.225432 24 H 7.379951 5.680775 5.702402 6.516288 4.374039 25 C 8.376087 6.656963 6.309545 7.530862 5.638315 26 H 8.468583 6.684482 6.176225 7.502078 5.819859 27 H 9.445766 7.729084 7.418587 8.589722 6.641316 28 C 7.814966 6.412460 6.050926 7.416257 5.566033 29 H 8.220488 6.928231 6.414648 7.941949 6.274107 30 H 8.322109 7.050243 6.817586 8.078608 6.120089 31 C 6.343051 4.974934 4.676461 6.008136 4.187725 32 C 5.606591 4.086538 3.567398 5.067350 3.548450 33 C 5.811200 4.676781 4.679950 5.731346 3.791554 34 C 4.119001 2.661185 2.234876 3.706112 2.395208 35 H 6.220823 4.608765 3.899021 5.477506 4.191476 36 C 4.374902 3.431158 3.608204 4.499186 2.754824 37 H 6.569965 5.534510 5.657836 6.555440 4.535661 38 C 3.516088 2.854857 2.716393 3.970434 2.870466 39 H 3.792677 1.939631 1.433973 2.840211 1.817583 40 H 4.203635 3.355287 3.853497 4.298303 2.528133 11 12 13 14 15 11 H 0.000000 12 H 1.798463 0.000000 13 C 2.171588 2.168031 0.000000 14 H 3.046839 2.331728 1.121510 0.000000 15 H 2.737441 3.081247 1.121850 1.796599 0.000000 16 C 2.644181 2.991021 1.531731 2.161125 2.180363 17 H 3.701057 3.687917 2.156724 2.276502 2.695229 18 H 2.506702 2.732389 2.185173 2.701275 3.083818 19 C 3.163113 4.158005 2.565453 3.435829 2.629090 20 H 2.695836 4.063864 2.654415 3.713426 2.510828 21 H 4.052154 4.905637 2.977840 3.678155 2.708673 22 C 4.046332 5.111479 3.904915 4.709836 4.135659 23 H 4.847002 5.626855 4.361126 4.959519 4.659862 24 H 3.684540 4.754404 4.037036 4.854141 4.490546 25 C 4.977710 6.322204 5.053120 5.961058 5.031001 26 H 5.291687 6.624239 5.065967 5.952237 4.807798 27 H 5.972476 7.243846 6.022631 6.862900 6.057652 28 C 4.695783 6.297416 5.367508 6.408044 5.336701 29 H 5.428020 7.106196 6.069292 7.134313 5.857334 30 H 5.159713 6.715462 6.064836 7.078928 6.189886 31 C 3.273584 4.957085 4.209948 5.300328 4.234627 32 C 2.878469 4.523454 3.430361 4.540451 3.160592 33 C 2.710972 4.326228 4.225506 5.254048 4.554528 34 C 1.808259 3.428676 2.774508 3.849833 2.601513 35 H 3.730058 5.223521 3.756082 4.791861 3.208853 36 C 1.639778 3.270298 3.645161 4.616993 4.034341 37 H 3.467349 4.869810 4.984051 5.933521 5.447217 38 C 2.061156 3.659723 3.813581 4.798688 3.845338 39 H 1.803721 2.938499 2.012391 2.991640 1.695035 40 H 1.560131 2.666089 3.634698 4.428195 4.271986 16 17 18 19 20 16 C 0.000000 17 H 1.121417 0.000000 18 H 1.121907 1.792157 0.000000 19 C 1.527236 2.148595 2.198980 0.000000 20 H 2.177053 3.055058 2.741791 1.124680 0.000000 21 H 2.162132 2.329543 3.078550 1.121767 1.803337 22 C 2.569227 2.986451 2.682809 1.525755 2.167875 23 H 2.878442 2.875950 2.968081 2.186578 3.107679 24 H 2.749285 3.347693 2.407383 2.155798 2.550733 25 C 3.916301 4.367904 4.130678 2.535955 2.697259 26 H 4.096035 4.457132 4.584560 2.591645 2.688579 27 H 4.759050 5.057707 4.869424 3.486981 3.795178 28 C 4.494529 5.228801 4.566430 3.201145 2.826998 29 H 5.342339 6.063359 5.548189 3.949305 3.429967 30 H 5.098657 5.828205 4.937424 3.977388 3.708486 31 C 3.614438 4.555617 3.670520 2.582262 1.866271 32 C 3.236029 4.181367 3.652362 2.246293 1.148781 33 C 3.716474 4.747619 3.384794 3.214683 2.637585 34 C 3.193203 4.242321 3.525330 2.897706 1.912117 35 H 3.572169 4.326438 4.228483 2.375838 1.489720 36 C 3.664225 4.775126 3.348508 3.623536 2.929132 37 H 4.283737 5.222774 3.724723 3.864507 3.512313 38 C 4.278179 5.381795 4.298908 4.124939 3.168442 39 H 2.880223 3.814606 3.401635 2.948771 2.210721 40 H 3.713561 4.759822 3.158974 4.069779 3.598850 21 22 23 24 25 21 H 0.000000 22 C 2.161351 0.000000 23 H 2.487301 1.121692 0.000000 24 H 3.081541 1.122373 1.804835 0.000000 25 C 2.822238 1.528967 2.183789 2.170117 0.000000 26 H 2.446574 2.156191 2.686779 3.057032 1.122196 27 H 3.680809 2.215794 2.410982 2.721975 1.122522 28 C 3.741159 2.499117 3.440597 2.580431 1.519719 29 H 4.276628 3.441656 4.331526 3.680157 2.197514 30 H 4.641243 2.990616 3.798798 2.719290 2.172429 31 C 3.372250 2.495804 3.613150 2.364166 2.354961 32 C 2.797372 2.934450 3.993915 3.142281 2.980415 33 C 4.233287 3.088380 4.111994 2.431555 3.391537 34 C 3.540301 3.899523 4.887835 3.875375 4.331760 35 H 2.465384 3.163766 4.099893 3.696226 2.968439 36 C 4.624890 4.020763 4.997484 3.435232 4.582293 37 H 4.912340 3.355583 4.234624 2.445826 3.649728 38 C 4.902845 4.856696 5.891206 4.544117 5.210887 39 H 3.418112 4.238136 5.079630 4.330926 4.883551 40 H 5.115382 4.457627 5.293064 3.737579 5.267433 26 27 28 29 30 26 H 0.000000 27 H 1.813067 0.000000 28 C 2.139201 2.192281 0.000000 29 H 2.350438 2.718433 1.124625 0.000000 30 H 3.048519 2.400773 1.124001 1.826084 0.000000 31 C 2.813446 3.324265 1.482853 2.190712 2.146243 32 C 2.952615 4.088967 2.532217 2.887580 3.444229 33 C 4.070484 4.209167 2.545007 3.366531 2.648713 34 C 4.369759 5.433570 3.862399 4.280566 4.596531 35 H 2.536452 4.051675 2.818291 2.897373 3.892001 36 C 5.077533 5.509801 3.851143 4.540975 4.100936 37 H 4.533946 4.228009 2.828666 3.736660 2.490485 38 C 5.428112 6.245482 4.393645 4.779631 4.876583 39 H 4.805199 5.988871 4.687535 5.132033 5.475468 40 H 5.838062 6.132112 4.694166 5.490840 4.828489 31 32 33 34 35 31 C 0.000000 32 C 1.392489 0.000000 33 C 1.409454 2.338653 0.000000 34 C 2.457326 1.497497 2.618299 0.000000 35 H 2.175210 1.074229 3.350348 2.240983 0.000000 36 C 2.452199 2.624985 1.472279 1.996996 3.685823 37 H 2.186692 3.340205 1.074180 3.672282 4.292621 38 C 2.962158 2.531724 2.572278 1.442357 3.416207 39 H 3.344903 2.245361 3.500924 1.075925 2.675800 40 H 3.359705 3.544988 2.211800 2.750339 4.577598 36 37 38 39 40 36 C 0.000000 37 H 2.219322 0.000000 38 C 1.492834 3.495194 0.000000 39 H 2.734042 4.505230 2.193797 0.000000 40 H 1.075657 2.605620 2.233924 3.186323 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0181082 0.4391039 0.3482395 Leave Link 202 at Tue Nov 17 20:11:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:11:26 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= 578.607271587 ECS= 6.693463933 EG= 0.778641203 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 586.079376723 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.5192282312 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:11:26 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 Tue Nov 17 20:11:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:11:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:11:27 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= 0.389861575195596 DIIS: error= 6.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.389861575195596 IErMin= 1 ErrMin= 6.43D-03 ErrMax= 6.43D-03 EMaxC= 1.00D-01 BMatC= 2.26D-03 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.43D-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=1.03D-03 MaxDP=1.42D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.381779811656088 Delta-E= -0.008081763540 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.381779811656088 IErMin= 2 ErrMin= 2.73D-03 ErrMax= 2.73D-03 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 2.26D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: -0.506D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.493D+00 0.149D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.20D-04 MaxDP=1.05D-02 DE=-8.08D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.379834744011873 Delta-E= -0.001945067644 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.379834744011873 IErMin= 3 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 3.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.218D+00-0.809D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D+00-0.805D+00 0.159D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=3.39D-03 DE=-1.95D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.379672677988310 Delta-E= -0.000162066024 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.379672677988310 IErMin= 4 ErrMin= 1.13D-04 ErrMax= 1.13D-04 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.115D+00 0.442D+00-0.998D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.441D+00-0.997D+00 0.167D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.05D-05 MaxDP=9.77D-04 DE=-1.62D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.379659085686740 Delta-E= -0.000013592302 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.379659085686740 IErMin= 5 ErrMin= 3.31D-05 ErrMax= 3.31D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-01-0.133D+00 0.323D+00-0.785D+00 0.156D+01 Coeff: 0.339D-01-0.133D+00 0.323D+00-0.785D+00 0.156D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=5.04D-04 DE=-1.36D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.379656225027134 Delta-E= -0.000002860660 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.379656225027134 IErMin= 6 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02-0.165D-01 0.310D-01 0.304D-01-0.590D+00 0.154D+01 Coeff: 0.447D-02-0.165D-01 0.310D-01 0.304D-01-0.590D+00 0.154D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=3.39D-04 DE=-2.86D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.379654955203137 Delta-E= -0.000001269824 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.379654955203137 IErMin= 7 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 3.24D-08 BMatP= 6.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.712D-02-0.151D-01 0.335D-01-0.239D-01-0.623D+00 Coeff-Com: 0.162D+01 Coeff: -0.193D-02 0.712D-02-0.151D-01 0.335D-01-0.239D-01-0.623D+00 Coeff: 0.162D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.35D-05 MaxDP=3.35D-04 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.379654163412397 Delta-E= -0.000000791791 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.379654163412397 IErMin= 8 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 3.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-02-0.115D-01 0.263D-01-0.527D-01 0.129D+00-0.254D+00 Coeff-Com: -0.387D+00 0.155D+01 Coeff: 0.302D-02-0.115D-01 0.263D-01-0.527D-01 0.129D+00-0.254D+00 Coeff: -0.387D+00 0.155D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.03D-04 DE=-7.92D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.379653667560888 Delta-E= -0.000000495852 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.379653667560888 IErMin= 9 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-02-0.642D-02 0.158D-01-0.407D-01 0.994D-01-0.229D-01 Coeff-Com: -0.396D+00-0.145D+00 0.149D+01 Coeff: 0.163D-02-0.642D-02 0.158D-01-0.407D-01 0.994D-01-0.229D-01 Coeff: -0.396D+00-0.145D+00 0.149D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=2.89D-04 DE=-4.96D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.379653353311596 Delta-E= -0.000000314249 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.379653353311596 IErMin=10 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.815D-02 0.192D-01-0.429D-01 0.794D-01-0.177D-01 Coeff-Com: -0.261D-01-0.409D+00 0.680D-01 0.134D+01 Coeff: 0.211D-02-0.815D-02 0.192D-01-0.429D-01 0.794D-01-0.177D-01 Coeff: -0.261D-01-0.409D+00 0.680D-01 0.134D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.22D-04 DE=-3.14D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.379653206914213 Delta-E= -0.000000146397 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.379653206914213 IErMin=11 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 6.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-02-0.516D-02 0.116D-01-0.214D-01 0.243D-01 0.148D-01 Coeff-Com: 0.573D-02-0.388D-01-0.324D+00 0.614D-01 0.127D+01 Coeff: 0.135D-02-0.516D-02 0.116D-01-0.214D-01 0.243D-01 0.148D-01 Coeff: 0.573D-02-0.388D-01-0.324D+00 0.614D-01 0.127D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=9.63D-06 MaxDP=1.47D-04 DE=-1.46D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.379653158527276 Delta-E= -0.000000048387 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.379653158527276 IErMin=12 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 8.10D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-03-0.261D-02 0.612D-02-0.123D-01 0.162D-01 0.231D-03 Coeff-Com: -0.130D-01 0.299D-01 0.198D-01-0.284D+00 0.161D-01 0.122D+01 Coeff: 0.673D-03-0.261D-02 0.612D-02-0.123D-01 0.162D-01 0.231D-03 Coeff: -0.130D-01 0.299D-01 0.198D-01-0.284D+00 0.161D-01 0.122D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=6.39D-05 DE=-4.84D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.379653149476781 Delta-E= -0.000000009050 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.379653149476781 IErMin=13 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 8.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-04-0.195D-03 0.374D-03-0.370D-03-0.893D-03-0.339D-02 Coeff-Com: 0.147D-01-0.381D-03 0.262D-02 0.210D-01-0.151D+00-0.111D+00 Coeff-Com: 0.123D+01 Coeff: 0.529D-04-0.195D-03 0.374D-03-0.370D-03-0.893D-03-0.339D-02 Coeff: 0.147D-01-0.381D-03 0.262D-02 0.210D-01-0.151D+00-0.111D+00 Coeff: 0.123D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.80D-05 DE=-9.05D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.379653148542047 Delta-E= -0.000000000935 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.379653148542047 IErMin=14 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-04-0.105D-03 0.220D-03-0.202D-03 0.276D-03-0.103D-02 Coeff-Com: -0.177D-02 0.493D-02 0.333D-02-0.517D-02 0.307D-01-0.280D-01 Coeff-Com: -0.299D+00 0.130D+01 Coeff: 0.277D-04-0.105D-03 0.220D-03-0.202D-03 0.276D-03-0.103D-02 Coeff: -0.177D-02 0.493D-02 0.333D-02-0.517D-02 0.307D-01-0.280D-01 Coeff: -0.299D+00 0.130D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=3.10D-06 DE=-9.35D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.379653148447119 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.379653148447119 IErMin=15 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-05-0.209D-04 0.595D-04-0.187D-03 0.342D-03-0.452D-03 Coeff-Com: 0.101D-02-0.153D-02 0.165D-04 0.204D-02-0.109D-01 0.810D-02 Coeff-Com: 0.802D-01-0.529D+00 0.145D+01 Coeff: 0.489D-05-0.209D-04 0.595D-04-0.187D-03 0.342D-03-0.452D-03 Coeff: 0.101D-02-0.153D-02 0.165D-04 0.204D-02-0.109D-01 0.810D-02 Coeff: 0.802D-01-0.529D+00 0.145D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=7.84D-08 MaxDP=2.04D-06 DE=-9.49D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.379653148435864 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.379653148435864 IErMin=16 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-05-0.154D-04 0.299D-04-0.328D-04 0.542D-04-0.505D-04 Coeff-Com: -0.115D-03 0.402D-03-0.240D-03-0.130D-02 0.478D-02-0.433D-02 Coeff-Com: -0.361D-01 0.262D+00-0.998D+00 0.177D+01 Coeff: 0.418D-05-0.154D-04 0.299D-04-0.328D-04 0.542D-04-0.505D-04 Coeff: -0.115D-03 0.402D-03-0.240D-03-0.130D-02 0.478D-02-0.433D-02 Coeff: -0.361D-01 0.262D+00-0.998D+00 0.177D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=5.33D-08 MaxDP=1.77D-06 DE=-1.13D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.379653148433704 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.379653148433704 IErMin=17 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 3.61D-14 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-05-0.127D-04 0.302D-04-0.648D-04 0.714D-04 0.294D-04 Coeff-Com: -0.283D-04-0.502D-04-0.174D-03 0.386D-03-0.143D-02 0.149D-02 Coeff-Com: 0.116D-01-0.810D-01 0.363D+00-0.944D+00 0.165D+01 Coeff: 0.326D-05-0.127D-04 0.302D-04-0.648D-04 0.714D-04 0.294D-04 Coeff: -0.283D-04-0.502D-04-0.174D-03 0.386D-03-0.143D-02 0.149D-02 Coeff: 0.116D-01-0.810D-01 0.363D+00-0.944D+00 0.165D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=2.53D-08 MaxDP=7.73D-07 DE=-2.16D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.379653148430748 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.76D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.379653148430748 IErMin=18 ErrMin= 7.76D-09 ErrMax= 7.76D-09 EMaxC= 1.00D-01 BMatC= 6.39D-15 BMatP= 3.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-2.89D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.91D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.92D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.254D-05 0.349D-06-0.342D-04 0.528D-04-0.145D-05 0.162D-04 Coeff-Com: -0.507D-04 0.216D-03-0.130D-03-0.167D-02 0.107D-01-0.406D-01 Coeff-Com: 0.132D+00-0.580D+00 0.148D+01 Coeff: 0.254D-05 0.349D-06-0.342D-04 0.528D-04-0.145D-05 0.162D-04 Coeff: -0.507D-04 0.216D-03-0.130D-03-0.167D-02 0.107D-01-0.406D-01 Coeff: 0.132D+00-0.580D+00 0.148D+01 Gap= 0.237 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=2.58D-07 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=8.41D-09 MaxDP=2.58D-07 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.379653148431 A.U. after 19 cycles Convg = 0.8412D-08 -V/T = 1.0026 KE=-1.443496475611D+02 PE=-1.142612919356D+03 EE= 6.138229918345D+02 Leave Link 502 at Tue Nov 17 20:11:27 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:11:27 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:11:28 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 201.9337342732 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:11:28 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 1.853D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:11:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:11:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.898838878147 Leave Link 401 at Tue Nov 17 20:11:29 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:11:30 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 -0.000792 CU -0.000741 UV -0.000909 TOTAL -230.557793 ITN= 1 MaxIt= 64 E= -230.5553522800 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5585883265 DE=-3.24D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5590773134 DE=-4.89D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5591845314 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5592088276 DE=-2.43D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5592113100 DE=-2.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5592083269 DE= 2.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5592046366 DE= 3.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5592015211 DE= 3.12D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5591991719 DE= 2.35D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5591974852 DE= 1.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5591963020 DE= 1.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5591954817 DE= 8.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5591949161 DE= 5.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5591945270 DE= 3.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5591942594 DE= 2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5591940752 DE= 1.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5591939482 DE= 1.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5591938605 DE= 8.77D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5591937998 DE= 6.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5591937576 DE= 4.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5591937284 DE= 2.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5591937080 DE= 2.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5591936938 DE= 1.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5591936838 DE= 9.95D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5793819273 ( 1) 0.7017904 ( 4) 0.4887066 ( 3)-0.1999842 ( 2)-0.1716725 ( 6) 0.1660321 ( 13) 0.1344663 ( 31)-0.1266561 ( 9)-0.1250028 ( 20) 0.1221616 ( 64) 0.0960001 ( 5) 0.0942362 ( 47)-0.0910855 ( 22)-0.0730182 ( 37) 0.0636049 ( 7)-0.0611296 ( 101)-0.0611000 ( 36)-0.0592773 ( 24) 0.0561458 ( 17)-0.0547351 ( 21)-0.0503457 ( 43)-0.0496455 ( 69)-0.0486427 ( 137)-0.0471971 ( 58) 0.0468037 ( 73) 0.0432240 ( 67) 0.0425358 ( 30) 0.0424299 ( 23) 0.0422709 ( 113) 0.0400906 ( 41)-0.0389617 ( 78)-0.0387081 ( 70)-0.0373652 ( 71)-0.0370807 ( 106) 0.0346125 ( 105)-0.0333476 ( 48) 0.0303194 ( 62) 0.0300133 ( 57) 0.0292379 ( 45)-0.0285112 ( 19) 0.0278427 ( 32) 0.0266764 ( 26) 0.0264914 ( 76) 0.0260575 ( 33)-0.0251420 ( 42) 0.0250815 ( 14)-0.0248326 ( 60)-0.0238976 ( 85)-0.0229042 ( 38)-0.0224389 ( 66)-0.0220125 ( ( 2) EIGENVALUE -230.5591936768 ( 4) 0.7074182 ( 1)-0.4618878 ( 6) 0.1926120 ( 20) 0.1777418 ( 2) 0.1568560 ( 3) 0.1562861 ( 13)-0.1503982 ( 47)-0.1204928 ( 9) 0.1083999 ( 31) 0.1016593 ( 37) 0.0988427 ( 22)-0.0849026 ( 7)-0.0777638 ( 5) 0.0770839 ( 24) 0.0737418 ( 137)-0.0686869 ( 64)-0.0683137 ( 58) 0.0668644 ( 17) 0.0623850 ( 36) 0.0613368 ( 113) 0.0581504 ( 21)-0.0570700 ( 71)-0.0560066 ( 70)-0.0549852 ( 106) 0.0502283 ( 30)-0.0441559 ( 101) 0.0399709 ( 23)-0.0387667 ( 41) 0.0384698 ( 76) 0.0368767 ( 69) 0.0347335 ( 43) 0.0341571 ( 19) 0.0328978 ( 48)-0.0315468 ( 26) 0.0314360 ( 67)-0.0309097 ( 45)-0.0298739 ( 78) 0.0296289 ( 32) 0.0293506 ( 42)-0.0288611 ( 57)-0.0262597 ( 73)-0.0260852 ( 105) 0.0252652 ( 99)-0.0251902 ( 66)-0.0248568 ( 107)-0.0244817 ( 166)-0.0234278 ( 125)-0.0227421 ( 72)-0.0225555 ( 28) 0.0222398 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191843D+01 2 -0.600929D-03 0.123325D+01 3 -0.360680D-02 0.225702D+00 0.176251D+01 4 0.938390D-02 0.908325D+00 0.111949D+00 0.807389D+00 5 0.622354D-01 -0.118701D+00 -0.354458D+00 0.149212D+00 0.189070D+00 6 0.109734D-02 -0.948826D-01 0.148295D-01 0.478157D-02 -0.438478D-02 6 6 0.893499D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192754D+01 2 0.600889D-03 0.154920D+01 3 0.360679D-02 -0.225702D+00 0.176105D+01 4 -0.938390D-02 -0.908325D+00 -0.111949D+00 0.512076D+00 5 -0.622354D-01 0.118701D+00 0.354458D+00 -0.149212D+00 0.169043D+00 6 -0.109737D-02 0.948826D-01 -0.148296D-01 -0.478156D-02 0.438480D-02 6 6 0.810886D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192299D+01 2 -0.200740D-07 0.139123D+01 3 -0.532139D-08 0.413577D-07 0.176178D+01 4 -0.126888D-08 -0.549224D-07 -0.188521D-08 0.659733D+00 5 -0.411674D-07 0.355267D-07 -0.739723D-08 -0.298525D-07 0.179056D+00 6 -0.136821D-07 -0.162754D-07 -0.297429D-08 0.191768D-08 0.103506D-07 6 6 0.852193D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 20:16:59 2009, MaxMem= 104857600 cpu: 328.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:16:59 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 20:16:59 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= -0.0201883 Derivative Coupling -0.0003962282 0.0011840299 -0.0016411263 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001392582 0.0001863444 0.0000772332 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0104562595 0.0044336218 0.0057317947 -0.0122172688 0.0007348330 -0.0200876710 -0.0012156329 -0.0032069607 -0.0086081710 0.0218250887 -0.0530585336 0.0134439895 0.0036053552 0.0042889315 -0.0049452171 -0.0188931872 0.0139278613 0.0311196555 0.0009848604 0.0014783580 -0.0029570063 0.0309887603 0.0393753713 -0.0215717208 -0.0042117920 -0.0133665125 0.0001542023 -0.0101529542 0.0040226558 0.0092840373 Unscaled Gradient Difference 0.0020466221 -0.0020832455 -0.0043778602 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001576104 -0.0020530641 -0.0001457107 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0285518645 -0.0817529912 -0.0382265220 0.0378223199 0.0422273901 0.0775679814 -0.0896416284 0.0495005476 -0.0542000038 -0.1002253241 0.0269484227 -0.0292890960 -0.0104590169 -0.0086927381 0.0053419620 0.0677249764 0.0575485540 0.1099733199 0.0123611712 0.0071334063 -0.0115786095 0.0543618833 -0.0731878385 -0.0535395955 0.0042432129 -0.0095015383 -0.0040431775 -0.0069436914 -0.0060869050 0.0025173118 Gradient of iOther State 0.0027234615 -0.0031837319 0.0085559564 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002601129 0.0015349915 -0.0006751523 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0017529117 0.0359034083 0.0241345837 -0.0007984512 -0.0266854287 -0.0186342539 0.0521382982 -0.0193890026 0.0405333171 0.0241090504 0.0277029326 -0.0030843945 0.0027751455 0.0010575602 0.0021944162 -0.0211540358 -0.0221228130 -0.0911662832 -0.0073804664 -0.0056857999 0.0098728134 -0.0671576750 -0.0098430012 0.0353354396 -0.0009193683 0.0206738123 0.0022057940 0.0136510164 0.0000370725 -0.0092722366 Gradient of iVec State. 0.0047700836 -0.0052669774 0.0041780962 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004177234 -0.0005180726 -0.0008208630 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0303047763 -0.0458495829 -0.0140919383 0.0370238687 0.0155419614 0.0589337276 -0.0375033301 0.0301115449 -0.0136666867 -0.0761162737 0.0546513553 -0.0323734905 -0.0076838714 -0.0076351779 0.0075363783 0.0465709407 0.0354257410 0.0188070367 0.0049807048 0.0014476065 -0.0017057961 -0.0127957917 -0.0830308398 -0.0182041559 0.0033238446 0.0111722740 -0.0018373835 0.0067073250 -0.0060498325 -0.0067549248 The angle between DerCp and UGrDif has cos=-0.130 and it is: 1.701 rad or : 97.46 degrees. The length**2 of DerCp is:0.0092 and GrDif is:0.0752 But the length of DerCp is:0.0961 and GrDif is:0.2743 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0961) and UGrDif(L=0.2743) is 97.46 degs Angle of Force (L=0.1798) and UGrDif(L=0.2743) is 33.32 degs Angle of Force (L=0.1798) and DerCp (L=0.0961) is 128.02 degs Projected Gradient of iVec State. 0.0033561277 -0.0030739901 0.0047999682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004727388 0.0006964999 -0.0006728663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0058208123 -0.0003687110 0.0107065118 0.0061677914 -0.0050296430 0.0004489148 0.0064991116 0.0020689769 0.0053374435 -0.0045356284 -0.0101544333 -0.0046335179 0.0010678366 0.0008863422 0.0000699215 -0.0058001607 0.0198699023 -0.0065713128 -0.0002980451 -0.0007201016 0.0012745849 -0.0102744078 -0.0081323574 -0.0120483645 -0.0028808061 0.0030561440 0.0003491012 0.0004046296 0.0009013714 0.0009396156 Projected Ivec Gradient: RMS= 0.00328 MAX= 0.01987 Leave Link 1003 at Tue Nov 17 20:18:22 2009, MaxMem= 104857600 cpu: 82.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.083030840 RMS 0.016416302 Leave Link 716 at Tue Nov 17 20:18:22 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 Tue Nov 17 20:18:23 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= 85.872618455 ECS= 2.157613700 EG= 0.228379498 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.258611653 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 119.5430334874 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:18:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:18:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:18:25 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 Tue Nov 17 20:18:25 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= 0.215716971226186 DIIS: error= 6.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215716971226186 IErMin= 1 ErrMin= 6.01D-03 ErrMax= 6.01D-03 EMaxC= 1.00D-01 BMatC= 9.09D-04 BMatP= 9.09D-04 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-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=2.16D-03 MaxDP=1.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211872482977498 Delta-E= -0.003844488249 Rises=F Damp=F DIIS: error= 2.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211872482977498 IErMin= 2 ErrMin= 2.65D-03 ErrMax= 2.65D-03 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 9.09D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.65D-02 Coeff-Com: -0.660D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.643D+00 0.164D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=1.06D-02 DE=-3.84D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210731382455563 Delta-E= -0.001141100522 Rises=F Damp=F DIIS: error= 4.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210731382455563 IErMin= 3 ErrMin= 4.06D-04 ErrMax= 4.06D-04 EMaxC= 1.00D-01 BMatC= 7.59D-06 BMatP= 1.77D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 Coeff-Com: 0.277D+00-0.834D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.276D+00-0.831D+00 0.155D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.69D-04 MaxDP=2.23D-03 DE=-1.14D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210669942795022 Delta-E= -0.000061439661 Rises=F Damp=F DIIS: error= 8.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210669942795022 IErMin= 4 ErrMin= 8.70D-05 ErrMax= 8.70D-05 EMaxC= 1.00D-01 BMatC= 3.73D-07 BMatP= 7.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.334D+00-0.756D+00 0.153D+01 Coeff: -0.107D+00 0.334D+00-0.756D+00 0.153D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=5.79D-04 DE=-6.14D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210666362672001 Delta-E= -0.000003580123 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210666362672001 IErMin= 5 ErrMin= 2.65D-05 ErrMax= 2.65D-05 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 3.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.407D-01 0.123D+00-0.512D+00 0.142D+01 Coeff: 0.120D-01-0.407D-01 0.123D+00-0.512D+00 0.142D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=5.10D-05 MaxDP=3.44D-04 DE=-3.58D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210665675067133 Delta-E= -0.000000687605 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210665675067133 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.132D-01-0.567D-01 0.376D+00-0.157D+01 0.224D+01 Coeff: -0.349D-02 0.132D-01-0.567D-01 0.376D+00-0.157D+01 0.224D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=5.32D-05 MaxDP=3.33D-04 DE=-6.88D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210665241816159 Delta-E= -0.000000433251 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210665241816159 IErMin= 7 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 6.25D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.175D-01-0.204D-01-0.129D+00 0.966D+00-0.205D+01 Coeff-Com: 0.222D+01 Coeff: -0.618D-02 0.175D-01-0.204D-01-0.129D+00 0.966D+00-0.205D+01 Coeff: 0.222D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=2.21D-04 DE=-4.33D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210665027193755 Delta-E= -0.000000214622 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210665027193755 IErMin= 8 ErrMin= 7.31D-06 ErrMax= 7.31D-06 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 6.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.314D-02-0.237D-02 0.894D-01-0.530D+00 0.123D+01 Coeff-Com: -0.216D+01 0.237D+01 Coeff: 0.129D-02-0.314D-02-0.237D-02 0.894D-01-0.530D+00 0.123D+01 Coeff: -0.216D+01 0.237D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=2.06D-04 DE=-2.15D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210664932937576 Delta-E= -0.000000094256 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210664932937576 IErMin= 9 ErrMin= 3.00D-06 ErrMax= 3.00D-06 EMaxC= 1.00D-01 BMatC= 5.56D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-03 0.207D-02-0.787D-03-0.375D-01 0.234D+00-0.511D+00 Coeff-Com: 0.884D+00-0.137D+01 0.180D+01 Coeff: -0.766D-03 0.207D-02-0.787D-03-0.375D-01 0.234D+00-0.511D+00 Coeff: 0.884D+00-0.137D+01 0.180D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=9.21D-05 DE=-9.43D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210664917581411 Delta-E= -0.000000015356 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210664917581411 IErMin=10 ErrMin= 8.31D-07 ErrMax= 8.31D-07 EMaxC= 1.00D-01 BMatC= 8.73D-11 BMatP= 5.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.825D-04-0.166D-03-0.945D-03 0.149D-01-0.813D-01 0.171D+00 Coeff-Com: -0.257D+00 0.362D+00-0.771D+00 0.156D+01 Coeff: 0.825D-04-0.166D-03-0.945D-03 0.149D-01-0.813D-01 0.171D+00 Coeff: -0.257D+00 0.362D+00-0.771D+00 0.156D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=3.00D-05 DE=-1.54D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210664915995494 Delta-E= -0.000000001586 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210664915995494 IErMin=11 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 8.58D-12 BMatP= 8.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-03 0.761D-03-0.104D-02-0.378D-02 0.334D-01-0.806D-01 Coeff-Com: 0.135D+00-0.162D+00 0.241D+00-0.667D+00 0.150D+01 Coeff: -0.258D-03 0.761D-03-0.104D-02-0.378D-02 0.334D-01-0.806D-01 Coeff: 0.135D+00-0.162D+00 0.241D+00-0.667D+00 0.150D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=5.73D-06 DE=-1.59D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210664915891641 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 9.25D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210664915891641 IErMin=12 ErrMin= 9.25D-08 ErrMax= 9.25D-08 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 8.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.694D-04-0.197D-03 0.141D-03 0.247D-02-0.167D-01 0.383D-01 Coeff-Com: -0.629D-01 0.750D-01-0.107D+00 0.282D+00-0.777D+00 0.157D+01 Coeff: 0.694D-04-0.197D-03 0.141D-03 0.247D-02-0.167D-01 0.383D-01 Coeff: -0.629D-01 0.750D-01-0.107D+00 0.282D+00-0.777D+00 0.157D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=1.12D-06 DE=-1.04D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210664915885076 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.74D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210664915885076 IErMin=13 ErrMin= 2.74D-08 ErrMax= 2.74D-08 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 6.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-04 0.122D-03-0.147D-03-0.840D-03 0.674D-02-0.160D-01 Coeff-Com: 0.270D-01-0.322D-01 0.470D-01-0.125D+00 0.354D+00-0.895D+00 Coeff-Com: 0.163D+01 Coeff: -0.422D-04 0.122D-03-0.147D-03-0.840D-03 0.674D-02-0.160D-01 Coeff: 0.270D-01-0.322D-01 0.470D-01-0.125D+00 0.354D+00-0.895D+00 Coeff: 0.163D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=4.96D-08 MaxDP=3.40D-07 DE=-6.57D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210664915884721 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.46D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210664915884721 IErMin=14 ErrMin= 8.46D-09 ErrMax= 8.46D-09 EMaxC= 1.00D-01 BMatC= 4.82D-15 BMatP= 4.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.526D-04 0.574D-04 0.425D-03-0.325D-02 0.768D-02 Coeff-Com: -0.131D-01 0.156D-01-0.229D-01 0.620D-01-0.174D+00 0.452D+00 Coeff-Com: -0.103D+01 0.170D+01 Coeff: 0.182D-04-0.526D-04 0.574D-04 0.425D-03-0.325D-02 0.768D-02 Coeff: -0.131D-01 0.156D-01-0.229D-01 0.620D-01-0.174D+00 0.452D+00 Coeff: -0.103D+01 0.170D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=1.81D-08 MaxDP=1.17D-07 DE=-3.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.210664915884564 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.14D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.210664915884564 IErMin=15 ErrMin= 2.14D-09 ErrMax= 2.14D-09 EMaxC= 1.00D-01 BMatC= 4.96D-16 BMatP= 4.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-05 0.161D-04-0.198D-04-0.102D-03 0.845D-03-0.201D-02 Coeff-Com: 0.353D-02-0.424D-02 0.624D-02-0.169D-01 0.480D-01-0.130D+00 Coeff-Com: 0.334D+00-0.845D+00 0.161D+01 Coeff: -0.556D-05 0.161D-04-0.198D-04-0.102D-03 0.845D-03-0.201D-02 Coeff: 0.353D-02-0.424D-02 0.624D-02-0.169D-01 0.480D-01-0.130D+00 Coeff: 0.334D+00-0.845D+00 0.161D+01 Gap= 0.258 Goal= None Shift= 0.000 RMSDP=6.28D-09 MaxDP=4.74D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=6.28D-09 MaxDP=4.74D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210664915885 A.U. after 16 cycles Convg = 0.6280D-08 -V/T = 1.0043 KE=-4.941951080648D+01 PE=-1.689019283933D+02 EE= 9.898907062831D+01 Leave Link 502 at Tue Nov 17 20:18:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:18:25 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210664915885 ONIOM: gridpoint 2 method: high system: model energy: -230.559193676833 ONIOM: gridpoint 3 method: low system: real energy: 0.379653148431 ONIOM: extrapolated energy = -230.390205444287 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=0.0963) and UGrDif(L=0.2749) is 97.42 degs Angle of Force (L=0.1803) and UGrDif(L=0.2749) is 33.27 degs Angle of Force (L=0.1803) and DerCp (L=0.0963) is 128.06 degs Conical Intersection: SCoef= 0.14687314 EDif= -0.02018825 (' Scaled Projected Gradient of iVec State. ') 0.0026454416 -0.0024436464 0.0030080730 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003591521 0.0002871327 -0.0005023663 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0101079084 -0.0122065513 0.0049377024 0.0116695046 0.0011490841 0.0117446406 -0.0066164162 0.0093016576 -0.0026124463 -0.0191412102 -0.0063462873 -0.0088839282 -0.0004529816 -0.0003743874 0.0008388567 0.0040587764 0.0283230186 0.0095936595 0.0015125868 0.0003270753 -0.0004265489 -0.0012353516 -0.0196708301 -0.0187869572 -0.0022707428 0.0016325918 -0.0002419319 -0.0006366675 0.0000211425 0.0013312467 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:18:25 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 -0.002645442 0.002443646 -0.003008073 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 -0.000359152 -0.000287133 0.000502366 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.010107908 0.012206551 -0.004937702 32 6 -0.011669505 -0.001149084 -0.011744641 33 6 0.006616416 -0.009301658 0.002612446 34 6 0.019141210 0.006346287 0.008883928 35 1 0.000452982 0.000374387 -0.000838857 36 6 -0.004058776 -0.028323019 -0.009593659 37 1 -0.001512587 -0.000327075 0.000426549 38 6 0.001235352 0.019670830 0.018786957 39 1 0.002270743 -0.001632592 0.000241932 40 1 0.000636667 -0.000021142 -0.001331247 ------------------------------------------------------------------- Cartesian Forces: Max 0.028323019 RMS 0.004883631 Leave Link 716 at Tue Nov 17 20:18:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027425092 RMS 0.002575038 Search for a local minimum. Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.00212 0.00510 0.00523 0.00541 0.00556 Eigenvalues --- 0.00828 0.00884 0.01071 0.01303 0.01588 Eigenvalues --- 0.01763 0.01991 0.02083 0.02146 0.02371 Eigenvalues --- 0.02609 0.03030 0.03055 0.03516 0.03569 Eigenvalues --- 0.03609 0.03762 0.03886 0.04392 0.04655 Eigenvalues --- 0.04703 0.04852 0.04943 0.04946 0.04988 Eigenvalues --- 0.05000 0.05119 0.05382 0.05653 0.06246 Eigenvalues --- 0.06913 0.07675 0.07766 0.07899 0.08030 Eigenvalues --- 0.08145 0.08304 0.08342 0.08650 0.08668 Eigenvalues --- 0.08675 0.08732 0.09413 0.10379 0.11210 Eigenvalues --- 0.11951 0.12059 0.12270 0.12353 0.12442 Eigenvalues --- 0.12469 0.12938 0.13748 0.14875 0.15978 Eigenvalues --- 0.15995 0.16030 0.16141 0.16515 0.17302 Eigenvalues --- 0.18701 0.20013 0.21613 0.21863 0.21926 Eigenvalues --- 0.21949 0.22049 0.23312 0.23776 0.29326 Eigenvalues --- 0.29934 0.30105 0.30290 0.30431 0.30578 Eigenvalues --- 0.30631 0.30680 0.30766 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 0.34871 0.36036 Eigenvalues --- 0.36482 0.36489 0.36494 0.37114 0.40173 Eigenvalues --- 0.42713 0.44970 1.20322 3.422421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 86.22 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04120007 RMS(Int)= 0.00061280 Iteration 2 RMS(Cart)= 0.00119096 RMS(Int)= 0.00013095 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00013095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013095 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 2.12576 0.00002 0.00000 0.00007 0.00007 2.12583 R3 2.86340 0.00020 0.00000 -0.00007 -0.00007 2.86333 R4 2.78610 0.00389 0.00000 -0.00295 -0.00289 2.78321 R5 2.12077 0.00001 0.00000 0.00002 0.00002 2.12079 R6 2.12112 0.00000 0.00000 -0.00002 -0.00002 2.12111 R7 2.87793 -0.00006 0.00000 0.00019 0.00021 2.87815 R8 2.12099 0.00001 0.00000 0.00001 0.00001 2.12101 R9 2.11937 0.00000 0.00000 -0.00003 -0.00003 2.11934 R10 2.87876 -0.00024 0.00000 -0.00025 -0.00038 2.87837 R11 2.12539 -0.00001 0.00000 0.00000 0.00000 2.12538 R12 2.11996 -0.00001 0.00000 0.00000 0.00000 2.11996 R13 2.87858 -0.00012 0.00000 0.00033 0.00035 2.87894 R14 2.11935 0.00000 0.00000 0.00000 0.00000 2.11935 R15 2.11999 0.00002 0.00000 0.00002 0.00002 2.12001 R16 2.89455 -0.00026 0.00000 0.00053 0.00041 2.89496 R17 2.11917 0.00000 0.00000 -0.00001 -0.00001 2.11916 R18 2.12010 -0.00002 0.00000 -0.00002 -0.00002 2.12008 R19 2.88606 -0.00027 0.00000 0.00074 0.00078 2.88684 R20 2.12534 0.00001 0.00000 0.00001 0.00001 2.12534 R21 2.11983 0.00001 0.00000 0.00000 0.00000 2.11983 R22 2.88326 -0.00018 0.00000 0.00022 0.00009 2.88335 R23 2.11969 0.00000 0.00000 0.00002 0.00002 2.11971 R24 2.12098 -0.00001 0.00000 -0.00001 -0.00001 2.12096 R25 2.88933 -0.00028 0.00000 0.00082 0.00086 2.89019 R26 2.12064 0.00000 0.00000 -0.00001 -0.00001 2.12063 R27 2.12126 0.00000 0.00000 0.00001 0.00001 2.12127 R28 2.87185 0.00007 0.00000 0.00008 0.00011 2.87196 R29 2.12523 -0.00001 0.00000 -0.00005 -0.00005 2.12518 R30 2.12405 0.00001 0.00000 0.00003 0.00003 2.12409 R31 2.80219 0.00043 0.00000 0.00165 0.00169 2.80387 R32 2.63142 -0.00074 0.00000 0.00009 0.00020 2.63162 R33 2.66348 -0.01454 0.00000 -0.00610 -0.00615 2.65734 R34 2.82986 -0.01857 0.00000 -0.00617 -0.00611 2.82375 R35 2.03000 0.00010 0.00000 -0.00012 -0.00012 2.02988 R36 2.78220 -0.00214 0.00000 0.00092 0.00089 2.78310 R37 2.02991 -0.00014 0.00000 -0.00022 -0.00022 2.02969 R38 2.72566 0.00695 0.00000 -0.00084 -0.00077 2.72489 R39 2.03320 0.00021 0.00000 0.00047 0.00047 2.03368 R40 2.82105 -0.02743 0.00000 -0.01150 -0.01153 2.80951 R41 2.03270 0.00049 0.00000 0.00067 0.00067 2.03336 A1 1.90594 0.00010 0.00000 0.00077 0.00074 1.90669 A2 1.89917 -0.00034 0.00000 -0.00183 -0.00187 1.89730 A3 1.93987 -0.00039 0.00000 -0.00013 0.00015 1.94001 A4 2.01431 -0.00005 0.00000 0.00824 0.00841 2.02272 A5 1.60670 -0.00024 0.00000 0.00587 0.00581 1.61251 A6 2.07951 0.00091 0.00000 -0.01112 -0.01149 2.06803 A7 1.85857 0.00013 0.00000 -0.00396 -0.00412 1.85445 A8 1.96037 -0.00020 0.00000 0.00473 0.00498 1.96535 A9 1.89735 0.00013 0.00000 -0.00299 -0.00315 1.89420 A10 1.88435 0.00002 0.00000 0.00020 0.00018 1.88453 A11 1.87593 -0.00012 0.00000 -0.00202 -0.00176 1.87417 A12 1.98135 0.00005 0.00000 0.00331 0.00312 1.98448 A13 1.89306 0.00008 0.00000 -0.00078 -0.00090 1.89216 A14 1.92897 0.00029 0.00000 -0.00016 -0.00035 1.92863 A15 1.93926 -0.00065 0.00000 0.00006 0.00058 1.93984 A16 1.87920 -0.00010 0.00000 0.00109 0.00118 1.88038 A17 1.87597 0.00033 0.00000 -0.00283 -0.00316 1.87281 A18 1.94484 0.00007 0.00000 0.00248 0.00250 1.94733 A19 1.89171 -0.00020 0.00000 -0.00058 -0.00055 1.89115 A20 1.90652 -0.00028 0.00000 0.00122 0.00152 1.90804 A21 1.99222 0.00080 0.00000 -0.00058 -0.00113 1.99109 A22 1.85641 0.00012 0.00000 -0.00087 -0.00095 1.85546 A23 1.90701 -0.00031 0.00000 0.00089 0.00106 1.90807 A24 1.90512 -0.00018 0.00000 -0.00010 0.00005 1.90517 A25 1.87090 0.00043 0.00000 -0.00201 -0.00205 1.86885 A26 1.94066 0.00039 0.00000 0.00078 0.00075 1.94142 A27 1.99064 -0.00138 0.00000 0.00217 0.00230 1.99295 A28 1.85743 -0.00021 0.00000 -0.00049 -0.00047 1.85696 A29 1.88642 0.00036 0.00000 0.00012 0.00022 1.88664 A30 1.91176 0.00048 0.00000 -0.00080 -0.00097 1.91079 A31 1.88070 0.00027 0.00000 -0.00054 -0.00036 1.88034 A32 1.91819 -0.00018 0.00000 0.00067 0.00083 1.91903 A33 1.98966 -0.00013 0.00000 0.00050 -0.00007 1.98959 A34 1.85088 -0.00002 0.00000 -0.00124 -0.00132 1.84956 A35 1.87513 0.00005 0.00000 -0.00123 -0.00108 1.87405 A36 1.94242 0.00004 0.00000 0.00157 0.00176 1.94418 A37 1.90974 0.00013 0.00000 -0.00030 -0.00040 1.90934 A38 1.89269 0.00005 0.00000 -0.00108 -0.00111 1.89158 A39 2.00027 -0.00029 0.00000 0.00236 0.00258 2.00285 A40 1.86379 -0.00005 0.00000 -0.00004 -0.00001 1.86378 A41 1.89918 -0.00015 0.00000 -0.00058 -0.00066 1.89851 A42 1.89337 0.00033 0.00000 -0.00051 -0.00056 1.89281 A43 1.92743 0.00030 0.00000 0.00223 0.00226 1.92969 A44 1.88540 -0.00011 0.00000 -0.00203 -0.00204 1.88336 A45 1.95884 -0.00035 0.00000 -0.00112 -0.00116 1.95769 A46 1.86889 -0.00005 0.00000 0.00011 0.00011 1.86900 A47 1.91982 0.00006 0.00000 0.00093 0.00097 1.92079 A48 1.90073 0.00015 0.00000 -0.00016 -0.00018 1.90055 A49 1.88240 -0.00001 0.00000 -0.00369 -0.00359 1.87881 A50 1.96298 -0.00007 0.00000 0.00491 0.00490 1.96788 A51 1.92189 0.00013 0.00000 -0.00319 -0.00340 1.91849 A52 1.88049 0.00002 0.00000 0.00005 0.00003 1.88053 A53 1.87059 -0.00026 0.00000 -0.00406 -0.00405 1.86654 A54 1.94165 0.00017 0.00000 0.00531 0.00540 1.94706 A55 1.94666 -0.00037 0.00000 0.00140 0.00156 1.94821 A56 1.91304 0.00029 0.00000 0.00110 0.00099 1.91403 A57 1.80306 0.00017 0.00000 -0.00589 -0.00599 1.79707 A58 1.89545 0.00002 0.00000 0.00062 0.00061 1.89605 A59 1.98279 -0.00005 0.00000 0.00401 0.00396 1.98675 A60 1.92115 -0.00004 0.00000 -0.00151 -0.00141 1.91974 A61 2.15400 -0.00036 0.00000 0.00244 0.00231 2.15631 A62 2.15105 0.00038 0.00000 -0.00130 -0.00147 2.14959 A63 1.97498 -0.00003 0.00000 0.00116 0.00104 1.97602 A64 2.03225 -0.00283 0.00000 -0.00143 -0.00142 2.03083 A65 2.15040 0.00176 0.00000 0.00275 0.00273 2.15313 A66 2.10047 0.00106 0.00000 -0.00122 -0.00125 2.09922 A67 2.03527 -0.00124 0.00000 -0.00392 -0.00388 2.03139 A68 2.14362 0.00132 0.00000 0.00492 0.00488 2.14850 A69 2.10260 -0.00007 0.00000 -0.00062 -0.00065 2.10195 A70 2.07494 0.00073 0.00000 0.00263 0.00274 2.07768 A71 2.10530 -0.00298 0.00000 -0.00468 -0.00475 2.10055 A72 2.10292 0.00226 0.00000 0.00199 0.00192 2.10484 A73 2.10034 0.00309 0.00000 0.00056 0.00065 2.10099 A74 2.08848 -0.00124 0.00000 0.00039 0.00035 2.08883 A75 2.09405 -0.00179 0.00000 -0.00105 -0.00109 2.09296 A76 2.13772 0.00217 0.00000 0.02370 0.02374 2.16145 A77 2.14631 -0.00109 0.00000 0.00803 0.00759 2.15390 A78 1.49620 -0.00342 0.00000 -0.00382 -0.00398 1.49222 D1 2.65115 -0.00008 0.00000 -0.02476 -0.02469 2.62646 D2 0.59192 -0.00007 0.00000 -0.02515 -0.02508 0.56684 D3 -1.61560 -0.00009 0.00000 -0.03062 -0.03037 -1.64597 D4 0.50210 0.00009 0.00000 -0.03024 -0.03024 0.47186 D5 -1.55712 0.00010 0.00000 -0.03063 -0.03064 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0.00000 -0.04315 -0.04305 -1.57818 D81 0.51218 0.00005 0.00000 -0.04747 -0.04735 0.46483 D82 0.60519 -0.00001 0.00000 -0.03715 -0.03713 0.56806 D83 2.70492 -0.00003 0.00000 -0.03474 -0.03470 2.67022 D84 -1.53096 0.00014 0.00000 -0.03906 -0.03900 -1.56996 D85 -1.44638 0.00002 0.00000 -0.03770 -0.03770 -1.48409 D86 0.65335 0.00000 0.00000 -0.03529 -0.03528 0.61807 D87 2.70066 0.00017 0.00000 -0.03962 -0.03958 2.66108 D88 1.14732 -0.00063 0.00000 0.00239 0.00255 1.14987 D89 -1.90324 -0.00052 0.00000 -0.03100 -0.03080 -1.93404 D90 -0.96450 -0.00026 0.00000 0.00236 0.00244 -0.96206 D91 2.26812 -0.00015 0.00000 -0.03102 -0.03091 2.23721 D92 -3.09427 -0.00022 0.00000 -0.00015 -0.00010 -3.09436 D93 0.13836 -0.00011 0.00000 -0.03353 -0.03344 0.10491 D94 3.10975 0.00134 0.00000 -0.03042 -0.03041 3.07933 D95 -0.04386 0.00031 0.00000 -0.02074 -0.02075 -0.06461 D96 -0.11463 0.00126 0.00000 -0.00019 -0.00017 -0.11480 D97 3.01495 0.00023 0.00000 0.00949 0.00950 3.02445 D98 -3.06492 0.00199 0.00000 0.02333 0.02324 -3.04168 D99 0.13899 0.00188 0.00000 0.01642 0.01640 0.15539 D100 0.15929 0.00211 0.00000 -0.00705 -0.00708 0.15222 D101 -2.91998 0.00200 0.00000 -0.01396 -0.01391 -2.93390 D102 -0.75425 -0.00061 0.00000 0.00437 0.00438 -0.74987 D103 2.38011 0.00083 0.00000 -0.00426 -0.00435 2.37576 D104 2.39899 0.00039 0.00000 -0.00504 -0.00499 2.39400 D105 -0.74984 0.00183 0.00000 -0.01367 -0.01372 -0.76356 D106 0.62136 0.00417 0.00000 0.01543 0.01557 0.63693 D107 -2.49326 0.00175 0.00000 0.01928 0.01936 -2.47390 D108 -2.58099 0.00433 0.00000 0.02238 0.02243 -2.55856 D109 0.58758 0.00191 0.00000 0.02623 0.02622 0.61380 D110 -2.82900 0.00028 0.00000 0.01600 0.01570 -2.81330 D111 1.24061 0.00334 0.00000 -0.00027 -0.00035 1.24026 D112 0.31981 -0.00113 0.00000 0.02465 0.02448 0.34429 D113 -1.89376 0.00192 0.00000 0.00838 0.00843 -1.88533 D114 2.88768 -0.00167 0.00000 -0.03897 -0.03901 2.84868 D115 -1.18936 -0.00194 0.00000 -0.00906 -0.00908 -1.19844 D116 -0.28097 0.00077 0.00000 -0.04281 -0.04278 -0.32376 D117 1.92517 0.00050 0.00000 -0.01290 -0.01285 1.91231 Item Value Threshold Converged? Maximum Force 0.027425 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.245816 0.001800 NO RMS Displacement 0.041338 0.001200 NO Predicted change in Energy=-5.646769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:18:28 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 -0.515173 1.714626 1.853840 2 1 0 -0.903620 0.660979 1.900490 3 1 0 -1.079631 2.350850 2.590112 4 6 0 -0.549420 2.181853 0.412871 5 1 0 -0.699658 3.293510 0.446625 6 1 0 -1.401028 1.734620 -0.165595 7 6 0 0.816004 1.925997 -0.211497 8 1 0 1.181347 0.922508 0.133885 9 1 0 0.736890 1.894466 -1.329764 10 6 0 1.833517 2.961683 0.249009 11 1 0 1.722126 3.098082 1.359840 12 1 0 1.590454 3.953203 -0.216098 13 6 0 3.278043 2.599494 -0.072105 14 1 0 3.472922 2.926673 -1.126982 15 1 0 3.432617 1.488524 -0.051447 16 6 0 4.311164 3.275973 0.834484 17 1 0 5.220257 3.492100 0.214480 18 1 0 3.926314 4.272899 1.176068 19 6 0 4.758347 2.416747 2.015786 20 1 0 3.886798 1.811406 2.388451 21 1 0 5.527605 1.686418 1.650788 22 6 0 5.350244 3.197238 3.185643 23 1 0 6.295920 3.714804 2.875733 24 1 0 4.616471 3.996028 3.474117 25 6 0 5.614191 2.305389 4.399759 26 1 0 5.980508 1.314634 4.020913 27 1 0 6.401484 2.723048 5.082251 28 6 0 4.314122 2.042694 5.141739 29 1 0 4.318386 1.035199 5.641394 30 1 0 4.160422 2.832308 5.926788 31 6 0 3.289728 2.179598 4.077139 32 6 0 3.185156 1.311199 2.993504 33 6 0 2.368815 3.241145 4.027728 34 6 0 2.042968 1.549682 2.060038 35 1 0 3.873928 0.507109 2.812212 36 6 0 1.334594 3.162416 2.982173 37 1 0 2.426978 4.098575 4.671968 38 6 0 0.743204 1.851014 2.606872 39 1 0 2.193776 1.511277 0.995175 40 1 0 1.027065 4.056510 2.468542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123939 0.000000 3 H 1.124940 1.833636 0.000000 4 C 1.515211 2.156739 2.247234 0.000000 5 H 2.123008 3.014224 2.372240 1.122272 0.000000 6 H 2.205279 2.380930 2.841998 1.122442 1.815729 7 C 2.466237 3.002976 3.409244 1.523049 2.144866 8 H 2.542415 2.745246 3.631148 2.158549 3.042637 9 H 3.425687 3.827179 4.344359 2.184939 2.678909 10 C 3.105958 3.938597 3.786860 2.512643 2.562448 11 H 2.676470 3.623025 3.149884 2.626052 2.595610 12 H 3.705338 4.641022 4.191862 2.848218 2.473664 13 C 4.345197 5.013509 5.112587 3.880605 4.070976 14 H 5.124379 5.783863 5.905430 4.370943 4.474510 15 H 4.389337 4.826783 5.299228 4.068527 4.536711 16 C 5.174013 5.930306 5.744454 5.000013 5.025841 17 H 6.224313 6.954117 6.828958 5.919905 5.927793 18 H 5.170197 6.074456 5.545564 4.998714 4.784445 19 C 5.322519 5.929070 5.866530 5.549495 5.746373 20 H 4.435371 4.950726 4.999708 4.870336 5.196432 21 H 6.046254 6.517248 6.706666 6.221585 6.543055 22 C 6.194752 6.869865 6.512628 6.597371 6.641747 23 H 7.171887 7.881009 7.506044 7.434669 7.417288 24 H 5.844985 6.638542 5.994468 6.272869 6.157960 25 C 6.663317 7.171630 6.934273 7.341705 7.514542 26 H 6.859305 7.232888 7.277809 7.510659 7.830461 27 H 7.699331 8.230448 7.894072 8.391130 8.499452 28 C 5.851495 6.296003 5.974808 6.784954 6.981879 29 H 6.178226 6.434574 6.338758 7.235178 7.567454 30 H 6.300739 6.824241 6.230840 7.280727 7.339297 31 C 4.431312 4.962677 4.618644 5.307157 5.507870 32 C 3.892816 4.282003 4.408175 4.622202 5.050538 33 C 3.920897 4.678806 3.840722 4.765017 4.716203 34 C 2.571732 3.081822 3.267028 3.135805 3.628504 35 H 4.651965 4.866197 5.290222 5.303546 5.854718 36 C 2.605929 3.526588 2.576981 3.333515 3.253363 37 H 4.720308 5.530916 4.436775 5.538291 5.317660 38 C 1.472811 2.151089 1.890197 2.567873 2.971417 39 H 2.849045 3.337134 3.736830 2.883378 3.442270 40 H 2.870675 3.947132 2.713342 3.197722 2.766205 6 7 8 9 10 6 H 0.000000 7 C 2.225749 0.000000 8 H 2.723577 1.122388 0.000000 9 H 2.439576 1.121505 1.812322 0.000000 10 C 3.484230 1.523169 2.144018 2.198651 0.000000 11 H 3.733640 2.159616 2.555099 3.106984 1.124703 12 H 3.724731 2.170105 3.078143 2.491429 1.121836 13 C 4.759249 2.556299 2.692740 2.921683 1.523467 14 H 5.108879 2.983066 3.295115 2.931287 2.140614 15 H 4.841251 2.657755 2.328720 3.010951 2.194901 16 C 6.000421 3.890071 3.978114 4.400905 2.565208 17 H 6.861094 4.693781 4.787703 5.003769 3.428199 18 H 6.051734 4.136099 4.454897 4.701974 2.637902 19 C 6.569749 4.554524 4.309203 5.257147 3.460215 20 H 5.872831 4.025250 3.632172 4.873802 3.180615 21 H 7.162927 5.071951 4.666317 5.646054 4.151816 22 C 7.677872 5.806544 5.645116 6.585526 4.587666 23 H 8.509630 6.539136 6.439992 7.204349 5.232582 24 H 7.387269 5.684393 5.692429 6.522651 4.383608 25 C 8.389369 6.665599 6.305564 7.535539 5.652693 26 H 8.496488 6.705159 6.188271 7.514085 5.842736 27 H 9.454949 7.736708 7.414722 8.595819 6.654585 28 C 7.805487 6.395904 6.012296 7.395871 5.562082 29 H 8.180587 6.878701 6.339272 7.884320 6.242093 30 H 8.321765 7.048764 6.788222 8.078222 6.137459 31 C 6.340503 4.957421 4.644868 5.986057 4.169747 32 C 5.585003 4.032727 3.513367 5.002484 3.476101 33 C 5.836547 4.702326 4.684888 5.760160 3.826664 34 C 4.104723 2.609009 2.201319 3.649038 2.305958 35 H 6.180556 4.528461 3.820469 5.377893 4.093680 36 C 4.408023 3.463697 3.626764 4.534065 2.785571 37 H 6.606354 5.582433 5.677429 6.613265 4.605137 38 C 3.506829 2.820306 2.677640 3.936881 2.825223 39 H 3.784162 1.877846 1.453782 2.770323 1.670397 40 H 4.269131 3.430196 3.911061 4.380156 2.602948 11 12 13 14 15 11 H 0.000000 12 H 1.797818 0.000000 13 C 2.172541 2.168229 0.000000 14 H 3.046137 2.329626 1.121512 0.000000 15 H 2.740107 3.081447 1.121862 1.796294 0.000000 16 C 2.647784 2.994098 1.531948 2.161483 2.179838 17 H 3.701894 3.684221 2.156634 2.274293 2.698276 18 H 2.504478 2.737987 2.185972 2.705906 3.082738 19 C 3.180113 4.168638 2.565927 3.433559 2.625378 20 H 2.720180 4.079726 2.654431 3.711251 2.502726 21 H 4.069290 4.911694 2.977012 3.670962 2.706611 22 C 4.062835 5.126339 3.906948 4.711293 4.132282 23 H 4.857764 5.635394 4.363628 4.961068 4.660816 24 H 3.695092 4.772452 4.039479 4.860179 4.485386 25 C 5.001763 6.341284 5.053875 5.959521 5.023919 26 H 5.328773 6.647321 5.070205 5.948738 4.806881 27 H 5.991109 7.261666 6.028146 6.868225 6.057481 28 C 4.704790 6.306729 5.344872 6.386384 5.296540 29 H 5.415511 7.089892 6.014433 7.078375 5.779146 30 H 5.183912 6.752495 6.067909 7.087823 6.170474 31 C 3.268747 4.946220 4.170453 5.260661 4.188463 32 C 2.828828 4.452505 3.326604 4.435197 3.060132 33 C 2.748873 4.372978 4.248181 5.281002 4.565416 34 C 1.729381 3.341029 2.678349 3.754727 2.528484 35 H 3.667803 5.124498 3.612816 4.640296 3.059162 36 C 1.669217 3.304505 3.663672 4.638231 4.050489 37 H 3.531005 4.961259 5.047552 6.007926 5.489474 38 C 2.017067 3.620248 3.763317 4.748692 3.798815 39 H 1.695106 2.791806 1.870545 2.853614 1.621931 40 H 1.622009 2.745063 3.693871 4.492944 4.327999 16 17 18 19 20 16 C 0.000000 17 H 1.121413 0.000000 18 H 1.121896 1.791253 0.000000 19 C 1.527650 2.148126 2.200615 0.000000 20 H 2.177121 3.054340 2.744154 1.124684 0.000000 21 H 2.161658 2.327645 3.078860 1.121767 1.803335 22 C 2.571738 2.988586 2.687567 1.525803 2.167422 23 H 2.880716 2.879047 2.969068 2.188285 3.108735 24 H 2.753063 3.353168 2.415368 2.154295 2.546304 25 C 3.918047 4.368068 4.136690 2.535389 2.696899 26 H 4.097181 4.450648 4.589574 2.594006 2.700988 27 H 4.766413 5.067734 4.877168 3.492411 3.796221 28 C 4.480339 5.215337 4.566263 3.179440 2.795835 29 H 5.303537 6.025042 5.529517 3.904776 3.372003 30 H 5.113817 5.847139 4.969854 3.978209 3.692823 31 C 3.572139 4.513284 3.633643 2.542097 1.828585 32 C 3.128833 4.076879 3.553035 2.157104 1.052900 33 C 3.737745 4.768077 3.409147 3.230698 2.652481 34 C 3.102704 4.156229 3.426996 2.850796 1.891048 35 H 3.430626 4.179831 4.106201 2.250158 1.371470 36 C 3.672252 4.781966 3.348463 3.634833 2.948131 37 H 4.353517 5.295226 3.807849 3.913966 3.546359 38 C 4.231100 5.334858 4.247931 4.097659 3.151422 39 H 2.761033 3.700369 3.265114 2.904917 2.213057 40 H 3.750292 4.793977 3.181660 4.100765 3.636616 21 22 23 24 25 21 H 0.000000 22 C 2.160975 0.000000 23 H 2.491013 1.121704 0.000000 24 H 3.080421 1.122366 1.804910 0.000000 25 C 2.819124 1.529424 2.184916 2.170372 0.000000 26 H 2.441482 2.153859 2.678010 3.057688 1.122189 27 H 3.689608 2.219703 2.421455 2.718979 1.122526 28 C 3.712979 2.496565 3.443582 2.586096 1.519777 29 H 4.220335 3.430722 4.328949 3.681365 2.198670 30 H 4.633188 3.010436 3.827282 2.752784 2.173225 31 C 3.337439 2.464971 3.582935 2.328797 2.350113 32 C 2.725939 2.877789 3.932943 3.080253 2.977613 33 C 4.247938 3.098379 4.119903 2.434808 3.398016 34 C 3.511250 3.862577 4.841560 3.821929 4.335783 35 H 2.339727 3.091239 4.019874 3.627953 2.963551 36 C 4.640312 4.020953 4.993117 3.421642 4.589008 37 H 4.955796 3.401037 4.282809 2.497847 3.667143 38 C 4.881770 4.834472 5.863331 4.511695 5.210318 39 H 3.402194 4.195701 5.021913 4.264808 4.890914 40 H 5.151788 4.465698 5.295602 3.728092 5.276148 26 27 28 29 30 26 H 0.000000 27 H 1.813089 0.000000 28 C 2.136157 2.196247 0.000000 29 H 2.338096 2.738754 1.124597 0.000000 30 H 3.041120 2.397402 1.124018 1.826473 0.000000 31 C 2.826946 3.314908 1.483745 2.194238 2.146006 32 C 2.978184 4.086680 2.534673 2.893391 3.445153 33 C 4.093387 4.200341 2.541953 3.357222 2.642619 34 C 4.405054 5.432055 3.859803 4.274146 4.591350 35 H 2.559441 4.056107 2.824622 2.912163 3.897335 36 C 5.106643 5.502431 3.846438 4.527640 4.094513 37 H 4.560897 4.225767 2.829955 3.728469 2.486531 38 C 5.451291 6.237313 4.383349 4.759811 4.864377 39 H 4.851093 5.989774 4.687458 5.131079 5.471164 40 H 5.870634 6.123232 4.691074 5.479790 4.824527 31 32 33 34 35 31 C 0.000000 32 C 1.392594 0.000000 33 C 1.406202 2.336819 0.000000 34 C 2.453548 1.494264 2.615153 0.000000 35 H 2.176821 1.074167 3.349298 2.237216 0.000000 36 C 2.446923 2.617577 1.472751 1.988224 3.678010 37 H 2.186466 3.340889 1.074064 3.669672 4.295461 38 C 2.958790 2.530615 2.567860 1.441948 3.413162 39 H 3.338602 2.239684 3.495634 1.076175 2.670747 40 H 3.351123 3.531242 2.212730 2.735529 4.563002 36 37 38 39 40 36 C 0.000000 37 H 2.219257 0.000000 38 C 1.486731 3.485864 0.000000 39 H 2.722612 4.501922 2.194800 0.000000 40 H 1.076009 2.610864 2.227987 3.163896 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0322391 0.4395738 0.3490012 Leave Link 202 at Tue Nov 17 20:18:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:18:28 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= 580.140825688 ECS= 6.780869408 EG= 0.792302639 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 587.713997736 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 675.1538492442 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:18:28 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 Tue Nov 17 20:18:28 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:18:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:18:29 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= 0.464352310835238 DIIS: error= 6.77D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.464352310835238 IErMin= 1 ErrMin= 6.77D-03 ErrMax= 6.77D-03 EMaxC= 1.00D-01 BMatC= 2.47D-03 BMatP= 2.47D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.77D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.08D-03 MaxDP=1.47D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.455565011235080 Delta-E= -0.008787299600 Rises=F Damp=F DIIS: error= 2.86D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.455565011235080 IErMin= 2 ErrMin= 2.86D-03 ErrMax= 2.86D-03 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 2.47D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02 Coeff-Com: -0.506D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.492D+00 0.149D+01 Gap= 0.232 Goal= None Shift= 0.000 RMSDP=7.46D-04 MaxDP=1.07D-02 DE=-8.79D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.453466421872577 Delta-E= -0.002098589363 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.453466421872577 IErMin= 3 ErrMin= 5.22D-04 ErrMax= 5.22D-04 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: 0.219D+00-0.809D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D+00-0.805D+00 0.159D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.66D-04 MaxDP=3.47D-03 DE=-2.10D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.453291364345887 Delta-E= -0.000175057527 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.453291364345887 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: -0.114D+00 0.437D+00-0.995D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D+00 0.436D+00-0.994D+00 0.167D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=9.36D-04 DE=-1.75D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.453275919667249 Delta-E= -0.000015444679 Rises=F Damp=F DIIS: error= 3.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.453275919667249 IErMin= 5 ErrMin= 3.25D-05 ErrMax= 3.25D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-01-0.111D+00 0.280D+00-0.739D+00 0.154D+01 Coeff: 0.285D-01-0.111D+00 0.280D+00-0.739D+00 0.154D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=5.55D-04 DE=-1.54D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.453272980560769 Delta-E= -0.000002939106 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.453272980560769 IErMin= 6 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 5.63D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-01-0.454D-01 0.934D-01-0.595D-01-0.508D+00 0.151D+01 Coeff: 0.121D-01-0.454D-01 0.934D-01-0.595D-01-0.508D+00 0.151D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=3.55D-04 DE=-2.94D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.453271877738985 Delta-E= -0.000001102822 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.453271877738985 IErMin= 7 ErrMin= 1.85D-05 ErrMax= 1.85D-05 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 5.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.746D-02-0.165D-01 0.207D-01 0.956D-01-0.793D+00 Coeff-Com: 0.169D+01 Coeff: -0.195D-02 0.746D-02-0.165D-01 0.207D-01 0.956D-01-0.793D+00 Coeff: 0.169D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.89D-04 DE=-1.10D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.453271261086684 Delta-E= -0.000000616652 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.453271261086684 IErMin= 8 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-02-0.116D-01 0.283D-01-0.636D-01 0.138D+00-0.193D+00 Coeff-Com: -0.394D+00 0.149D+01 Coeff: 0.299D-02-0.116D-01 0.283D-01-0.636D-01 0.138D+00-0.193D+00 Coeff: -0.394D+00 0.149D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.60D-05 MaxDP=2.44D-04 DE=-6.17D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.453270892499859 Delta-E= -0.000000368587 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.453270892499859 IErMin= 9 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.131D-01 0.305D-01-0.644D-01 0.119D+00-0.392D-01 Coeff-Com: -0.355D+00-0.198D+00 0.152D+01 Coeff: 0.339D-02-0.131D-01 0.305D-01-0.644D-01 0.119D+00-0.392D-01 Coeff: -0.355D+00-0.198D+00 0.152D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=2.55D-04 DE=-3.69D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.453270608934872 Delta-E= -0.000000283565 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.453270608934872 IErMin=10 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 6.04D-09 BMatP= 9.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02-0.910D-02 0.209D-01-0.439D-01 0.718D-01-0.303D-01 Coeff-Com: 0.413D-01-0.484D+00 0.296D-01 0.140D+01 Coeff: 0.239D-02-0.910D-02 0.209D-01-0.439D-01 0.718D-01-0.303D-01 Coeff: 0.413D-01-0.484D+00 0.296D-01 0.140D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.20D-04 DE=-2.84D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.453270436858929 Delta-E= -0.000000172076 Rises=F Damp=F DIIS: error= 5.74D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.453270436858929 IErMin=11 ErrMin= 5.74D-06 ErrMax= 5.74D-06 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 6.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.651D-02 0.152D-01-0.318D-01 0.532D-01-0.295D-01 Coeff-Com: 0.265D-01-0.610D-01-0.383D+00 0.463D-01 0.137D+01 Coeff: 0.166D-02-0.651D-02 0.152D-01-0.318D-01 0.532D-01-0.295D-01 Coeff: 0.265D-01-0.610D-01-0.383D+00 0.463D-01 0.137D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.98D-04 DE=-1.72D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.453270344958582 Delta-E= -0.000000091900 Rises=F Damp=F DIIS: error= 2.81D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.453270344958582 IErMin=12 ErrMin= 2.81D-06 ErrMax= 2.81D-06 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-02-0.516D-02 0.122D-01-0.262D-01 0.419D-01-0.265D-01 Coeff-Com: 0.525D-02 0.171D-01-0.289D-01-0.324D+00 0.210D+00 0.112D+01 Coeff: 0.133D-02-0.516D-02 0.122D-01-0.262D-01 0.419D-01-0.265D-01 Coeff: 0.525D-02 0.171D-01-0.289D-01-0.324D+00 0.210D+00 0.112D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=9.94D-05 DE=-9.19D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.453270318526506 Delta-E= -0.000000026432 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.453270318526506 IErMin=13 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 4.00D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-03-0.119D-02 0.269D-02-0.541D-02 0.104D-01-0.151D-01 Coeff-Com: 0.873D-02 0.227D-01-0.603D-02-0.148D-03-0.280D+00-0.327D-01 Coeff-Com: 0.130D+01 Coeff: 0.313D-03-0.119D-02 0.269D-02-0.541D-02 0.104D-01-0.151D-01 Coeff: 0.873D-02 0.227D-01-0.603D-02-0.148D-03-0.280D+00-0.327D-01 Coeff: 0.130D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=6.94D-05 DE=-2.64D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.453270311264760 Delta-E= -0.000000007262 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.453270311264760 IErMin=14 ErrMin= 6.10D-07 ErrMax= 6.10D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 4.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-03-0.120D-02 0.286D-02-0.589D-02 0.985D-02-0.112D-01 Coeff-Com: 0.406D-02 0.408D-02 0.216D-01-0.153D-01-0.147D-01-0.179D+00 Coeff-Com: 0.125D+00 0.106D+01 Coeff: 0.308D-03-0.120D-02 0.286D-02-0.589D-02 0.985D-02-0.112D-01 Coeff: 0.406D-02 0.408D-02 0.216D-01-0.153D-01-0.147D-01-0.179D+00 Coeff: 0.125D+00 0.106D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.80D-05 DE=-7.26D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.453270310413018 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.453270310413018 IErMin=15 ErrMin= 3.19D-07 ErrMax= 3.19D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.483D-04-0.855D-04 0.858D-04 0.350D-03-0.151D-02 Coeff-Com: 0.999D-03 0.565D-03 0.953D-03 0.662D-02 0.654D-02 0.273D-01 Coeff-Com: -0.118D+00-0.198D+00 0.127D+01 Coeff: -0.146D-04 0.483D-04-0.855D-04 0.858D-04 0.350D-03-0.151D-02 Coeff: 0.999D-03 0.565D-03 0.953D-03 0.662D-02 0.654D-02 0.273D-01 Coeff: -0.118D+00-0.198D+00 0.127D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=5.40D-06 DE=-8.52D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.453270310315929 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.453270310315929 IErMin=16 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.120D-03 0.268D-03-0.498D-03 0.654D-03-0.376D-03 Coeff-Com: -0.337D-03 0.244D-03 0.126D-02-0.266D-02-0.754D-03-0.107D-01 Coeff-Com: 0.342D-01 0.652D-01-0.567D+00 0.148D+01 Coeff: 0.320D-04-0.120D-03 0.268D-03-0.498D-03 0.654D-03-0.376D-03 Coeff: -0.337D-03 0.244D-03 0.126D-02-0.266D-02-0.754D-03-0.107D-01 Coeff: 0.342D-01 0.652D-01-0.567D+00 0.148D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=8.79D-08 MaxDP=2.35D-06 DE=-9.71D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.453270310297853 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 8.97D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.453270310297853 IErMin=17 ErrMin= 8.97D-08 ErrMax= 8.97D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-05 0.140D-04-0.198D-04-0.919D-05 0.785D-04-0.653D-04 Coeff-Com: 0.143D-03 0.151D-03-0.108D-02 0.104D-02 0.271D-04 0.470D-02 Coeff-Com: -0.187D-01-0.240D-01 0.256D+00-0.965D+00 0.175D+01 Coeff: -0.441D-05 0.140D-04-0.198D-04-0.919D-05 0.785D-04-0.653D-04 Coeff: 0.143D-03 0.151D-03-0.108D-02 0.104D-02 0.271D-04 0.470D-02 Coeff: -0.187D-01-0.240D-01 0.256D+00-0.965D+00 0.175D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=6.37D-08 MaxDP=2.13D-06 DE=-1.81D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.453270310295693 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.453270310295693 IErMin=18 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 4.86D-14 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-06-0.182D-05 0.446D-06 0.155D-04-0.652D-04 0.701D-04 Coeff-Com: 0.177D-04-0.125D-03 0.219D-03-0.332D-03 0.660D-04-0.836D-03 Coeff-Com: 0.310D-02 0.561D-02-0.475D-01 0.229D+00-0.759D+00 0.157D+01 Coeff: 0.687D-06-0.182D-05 0.446D-06 0.155D-04-0.652D-04 0.701D-04 Coeff: 0.177D-04-0.125D-03 0.219D-03-0.332D-03 0.660D-04-0.836D-03 Coeff: 0.310D-02 0.561D-02-0.475D-01 0.229D+00-0.759D+00 0.157D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=9.41D-07 DE=-2.16D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.453270310294897 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.39D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.453270310294897 IErMin=19 ErrMin= 8.39D-09 ErrMax= 8.39D-09 EMaxC= 1.00D-01 BMatC= 9.11D-15 BMatP= 4.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.44D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.45D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.48D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.49D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.431D-05 0.186D-04 0.178D-04 0.780D-05-0.864D-04 0.530D-04 Coeff-Com: -0.129D-04 0.123D-03-0.308D-03 0.442D-04 0.673D-03-0.123D-02 Coeff-Com: 0.583D-01-0.496D+00 0.144D+01 Coeff: -0.431D-05 0.186D-04 0.178D-04 0.780D-05-0.864D-04 0.530D-04 Coeff: -0.129D-04 0.123D-03-0.308D-03 0.442D-04 0.673D-03-0.123D-02 Coeff: 0.583D-01-0.496D+00 0.144D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=3.15D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.453270310295011 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.68D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=15 EnMin= 0.453270310294897 IErMin=16 ErrMin= 3.68D-09 ErrMax= 3.68D-09 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 9.11D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.34D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.219D-05-0.374D-04 0.562D-04 0.166D-04-0.738D-04-0.192D-04 Coeff-Com: -0.436D-05 0.157D-03 0.273D-03-0.220D-02 0.436D-02 0.486D-02 Coeff-Com: 0.653D-02-0.434D+00 0.142D+01 Coeff: -0.219D-05-0.374D-04 0.562D-04 0.166D-04-0.738D-04-0.192D-04 Coeff: -0.436D-05 0.157D-03 0.273D-03-0.220D-02 0.436D-02 0.486D-02 Coeff: 0.653D-02-0.434D+00 0.142D+01 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=1.09D-07 DE= 1.14D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=5.10D-09 MaxDP=1.09D-07 DE= 1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.453270310295 A.U. after 21 cycles Convg = 0.5098D-08 -V/T = 1.0031 KE=-1.444526594893D+02 PE=-1.145582612695D+03 EE= 6.153346932506D+02 Leave Link 502 at Tue Nov 17 20:18:29 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:18:29 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 Tue Nov 17 20:18:29 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 202.2057046706 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:18:29 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 1.830D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:18:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:18:30 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= -230.898516760984 Leave Link 401 at Tue Nov 17 20:18:31 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 Tue Nov 17 20:18:32 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 -0.000861 CU -0.000816 UV -0.000984 TOTAL -230.557940 ITN= 1 MaxIt= 64 E= -230.5552789109 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5588223993 DE=-3.54D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5593491826 DE=-5.27D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5594631157 DE=-1.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5594884580 DE=-2.53D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5594909090 DE=-2.45D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5594877162 DE= 3.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5594838494 DE= 3.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5594806167 DE= 3.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5594781953 DE= 2.42D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5594764676 DE= 1.73D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5594752616 DE= 1.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5594744296 DE= 8.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5594738583 DE= 5.71D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5594734669 DE= 3.91D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5594731986 DE= 2.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5594730146 DE= 1.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5594728881 DE= 1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5594728010 DE= 8.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5594727409 DE= 6.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5594726992 DE= 4.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5594726704 DE= 2.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5594726503 DE= 2.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5594726363 DE= 1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5594726266 DE= 9.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5768322860 ( 1) 0.6586386 ( 4) 0.5477177 ( 3)-0.1873409 ( 6) 0.1798386 ( 2)-0.1630810 ( 20) 0.1370374 ( 13) 0.1253520 ( 31)-0.1172831 ( 9)-0.1166307 ( 47)-0.1006873 ( 5) 0.0952008 ( 64) 0.0893366 ( 22)-0.0781998 ( 37) 0.0723313 ( 7)-0.0659781 ( 24) 0.0606544 ( 101)-0.0571647 ( 36)-0.0545307 ( 21)-0.0537450 ( 137)-0.0529895 ( 58) 0.0526474 ( 17)-0.0499750 ( 43)-0.0470412 ( 69)-0.0460360 ( 113) 0.0448438 ( 71)-0.0416762 ( 70)-0.0416044 ( 73) 0.0407785 ( 30) 0.0402176 ( 23) 0.0396104 ( 67) 0.0396005 ( 106) 0.0384560 ( 41)-0.0362709 ( 78)-0.0360981 ( 105)-0.0310371 ( 45)-0.0298331 ( 32) 0.0292121 ( 19) 0.0291384 ( 76) 0.0288457 ( 26) 0.0286924 ( 48) 0.0285440 ( 57) 0.0277873 ( 62) 0.0276744 ( 33)-0.0244676 ( 66)-0.0240841 ( 14)-0.0240559 ( 42) 0.0231379 ( 60)-0.0222169 ( 85)-0.0219153 ( 38)-0.0213454 ( ( 2) EIGENVALUE -230.5594726198 ( 4) 0.6647040 ( 1)-0.5206355 ( 6) 0.1819670 ( 3) 0.1715926 ( 2) 0.1700428 ( 20) 0.1663036 ( 13)-0.1565464 ( 9) 0.1177474 ( 47)-0.1125617 ( 31) 0.1098199 ( 37) 0.0930116 ( 22)-0.0789923 ( 64)-0.0753135 ( 7)-0.0710637 ( 5) 0.0691697 ( 24) 0.0680370 ( 137)-0.0645406 ( 36) 0.0643753 ( 17) 0.0643476 ( 58) 0.0626939 ( 113) 0.0546508 ( 21)-0.0526454 ( 71)-0.0525569 ( 70)-0.0512344 ( 30)-0.0473927 ( 106) 0.0465560 ( 101) 0.0448700 ( 23)-0.0416577 ( 41) 0.0411404 ( 69) 0.0391974 ( 43) 0.0386951 ( 76) 0.0345381 ( 67)-0.0338185 ( 48)-0.0332412 ( 78) 0.0323037 ( 73)-0.0301537 ( 42)-0.0299655 ( 19) 0.0298860 ( 26) 0.0291295 ( 57)-0.0285509 ( 32) 0.0284413 ( 45)-0.0276037 ( 105) 0.0275974 ( 66)-0.0237669 ( 62)-0.0234734 ( 99)-0.0233272 ( 107)-0.0229972 ( 84) 0.0229487 ( 88) 0.0228345 ( 166)-0.0216804 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192079D+01 2 -0.212932D-02 0.130118D+01 3 -0.252808D-02 0.235142D+00 0.175695D+01 4 0.118685D-02 0.952006D+00 0.486703D-01 0.746798D+00 5 0.614250D-01 -0.585288D-01 -0.349399D+00 0.154372D+00 0.187063D+00 6 0.108899D-02 -0.972094D-01 0.511467D-02 -0.419558D-03 -0.390708D-02 6 6 0.872187D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192642D+01 2 0.212927D-02 0.148071D+01 3 0.252807D-02 -0.235142D+00 0.176725D+01 4 -0.118685D-02 -0.952006D+00 -0.486703D-01 0.576415D+00 5 -0.614251D-01 0.585289D-01 0.349399D+00 -0.154372D+00 0.166810D+00 6 -0.108901D-02 0.972094D-01 -0.511467D-02 0.419560D-03 0.390711D-02 6 6 0.823939D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192361D+01 2 -0.274378D-07 0.139094D+01 3 -0.406762D-08 0.421364D-07 0.176210D+01 4 -0.287757D-08 -0.476787D-07 -0.220906D-08 0.661606D+00 5 -0.423759D-07 0.335558D-07 0.319308D-08 -0.315755D-07 0.176937D+00 6 -0.872967D-08 -0.154767D-07 -0.490039D-08 0.898209D-09 0.146865D-07 6 6 0.848063D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 20:24:01 2009, MaxMem= 104857600 cpu: 328.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:24:01 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 Tue Nov 17 20:24:02 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= -0.0173597 Derivative Coupling -0.0002146584 0.0013221168 -0.0022459949 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001466327 0.0000338412 0.0000647129 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0083141485 -0.0024007383 0.0028658155 -0.0092488611 0.0047336480 -0.0136806951 -0.0075369643 0.0009165740 -0.0126610955 0.0151815078 -0.0507970611 0.0087424678 0.0026740266 0.0038388909 -0.0044572552 -0.0142662066 0.0164341207 0.0405547498 0.0018757412 0.0023473103 -0.0038491867 0.0341526238 0.0347396203 -0.0240449725 -0.0036339191 -0.0142282049 -0.0008095019 -0.0108157741 0.0030598822 0.0095209559 Unscaled Gradient Difference 0.0018665352 -0.0021637661 -0.0036282670 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002107425 -0.0019931850 -0.0003324126 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0326635431 -0.0792601316 -0.0430171216 0.0403217408 0.0383294595 0.0843481267 -0.0879956698 0.0506965583 -0.0471824644 -0.1053115323 0.0418503300 -0.0323322573 -0.0114118374 -0.0105432487 0.0066077893 0.0701893310 0.0486191954 0.1007493563 0.0120876347 0.0075994987 -0.0103349701 0.0454621177 -0.0807795097 -0.0499585551 0.0054747652 -0.0050884092 -0.0043985481 -0.0035573708 -0.0072667916 -0.0005206761 Gradient of iOther State 0.0026422104 -0.0029428970 0.0096700451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002412782 0.0012035787 0.0004180032 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013179746 0.0370518980 0.0238466634 -0.0028259959 -0.0247495497 -0.0238082429 0.0521653614 -0.0216799439 0.0378330457 0.0267201663 0.0197932645 0.0029588483 0.0031446460 0.0016249100 0.0013442295 -0.0230992789 -0.0195850966 -0.0864178104 -0.0075389578 -0.0062154364 0.0091423813 -0.0606265509 -0.0040240576 0.0300626215 -0.0012848997 0.0185485756 0.0031850884 0.0122625519 0.0009747544 -0.0082348732 Gradient of iVec State. 0.0045087456 -0.0051066631 0.0060417781 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000305357 -0.0007896063 0.0000855907 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0313455685 -0.0422082336 -0.0191704582 0.0374957449 0.0135799099 0.0605398838 -0.0358303084 0.0290166144 -0.0093494187 -0.0785913660 0.0616435945 -0.0293734089 -0.0082671914 -0.0089183388 0.0079520189 0.0470900521 0.0290340988 0.0143315459 0.0045486769 0.0013840622 -0.0011925888 -0.0151644332 -0.0848035673 -0.0198959336 0.0041898655 0.0134601665 -0.0012134598 0.0087051812 -0.0062920371 -0.0087555493 The angle between DerCp and UGrDif has cos=-0.014 and it is: 1.585 rad or : 90.81 degrees. The length**2 of DerCp is:0.0091 and GrDif is:0.0751 But the length of DerCp is:0.0952 and GrDif is:0.2741 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0952) and UGrDif(L=0.2741) is 90.81 degs Angle of Force (L=0.1823) and UGrDif(L=0.2741) is 31.03 degs Angle of Force (L=0.1823) and DerCp (L=0.0952) is 119.67 degs Projected Gradient of iVec State. 0.0032547855 -0.0026599494 0.0060150554 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000140150 0.0003686571 0.0003334144 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0051846936 0.0003842854 0.0078031707 0.0061400464 -0.0037117453 0.0001909254 0.0069489045 0.0012007486 0.0056127114 -0.0050009946 -0.0090196956 -0.0030035326 0.0006592843 0.0005948496 0.0000917936 -0.0057952489 0.0167507067 -0.0051082462 -0.0005501302 -0.0007408139 0.0010892869 -0.0092683983 -0.0069871104 -0.0138973614 -0.0022679368 0.0031722258 0.0005244807 0.0007090096 0.0006478414 0.0003483018 Projected Ivec Gradient: RMS= 0.00300 MAX= 0.01675 Leave Link 1003 at Tue Nov 17 20:25:22 2009, MaxMem= 104857600 cpu: 80.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.084803567 RMS 0.016641751 Leave Link 716 at Tue Nov 17 20:25:22 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 Tue Nov 17 20:25:23 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= 85.954876777 ECS= 2.166368822 EG= 0.228399722 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.349645320 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 119.6340671551 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:25:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:25:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:25:25 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 Tue Nov 17 20:25:26 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= 0.217044002708988 DIIS: error= 6.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.217044002708988 IErMin= 1 ErrMin= 6.36D-03 ErrMax= 6.36D-03 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.25D-03 MaxDP=1.47D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212821228419116 Delta-E= -0.004222774290 Rises=F Damp=F DIIS: error= 2.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212821228419116 IErMin= 2 ErrMin= 2.81D-03 ErrMax= 2.81D-03 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 1.00D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02 Coeff-Com: -0.659D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.641D+00 0.164D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=1.14D-02 DE=-4.22D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211575253978865 Delta-E= -0.001245974440 Rises=F Damp=F DIIS: error= 4.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211575253978865 IErMin= 3 ErrMin= 4.10D-04 ErrMax= 4.10D-04 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 1.94D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.10D-03 Coeff-Com: 0.279D+00-0.840D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.836D+00 0.156D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.85D-04 MaxDP=2.35D-03 DE=-1.25D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211509343981874 Delta-E= -0.000065909997 Rises=F Damp=F DIIS: error= 7.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211509343981874 IErMin= 4 ErrMin= 7.77D-05 ErrMax= 7.77D-05 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 8.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+00 0.329D+00-0.741D+00 0.152D+01 Coeff: -0.105D+00 0.329D+00-0.741D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=5.00D-04 DE=-6.59D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211506212602529 Delta-E= -0.000003131379 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211506212602529 IErMin= 5 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 3.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.430D-01 0.120D+00-0.481D+00 0.139D+01 Coeff: 0.131D-01-0.430D-01 0.120D+00-0.481D+00 0.139D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.26D-05 MaxDP=2.43D-04 DE=-3.13D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211505913682188 Delta-E= -0.000000298920 Rises=F Damp=F DIIS: error= 8.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211505913682188 IErMin= 6 ErrMin= 8.55D-06 ErrMax= 8.55D-06 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-04 0.133D-02-0.187D-01 0.205D+00-0.101D+01 0.182D+01 Coeff: -0.550D-04 0.133D-02-0.187D-01 0.205D+00-0.101D+01 0.182D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=1.64D-04 DE=-2.99D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211505855090138 Delta-E= -0.000000058592 Rises=F Damp=F DIIS: error= 3.43D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211505855090138 IErMin= 7 ErrMin= 3.43D-06 ErrMax= 3.43D-06 EMaxC= 1.00D-01 BMatC= 4.52D-10 BMatP= 4.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-02 0.477D-02-0.260D-02-0.755D-01 0.477D+00-0.111D+01 Coeff-Com: 0.171D+01 Coeff: -0.174D-02 0.477D-02-0.260D-02-0.755D-01 0.477D+00-0.111D+01 Coeff: 0.171D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=6.44D-06 MaxDP=6.48D-05 DE=-5.86D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211505847842091 Delta-E= -0.000000007248 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211505847842091 IErMin= 8 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 4.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.985D-03-0.268D-02 0.112D-02 0.466D-01-0.294D+00 0.719D+00 Coeff-Com: -0.137D+01 0.190D+01 Coeff: 0.985D-03-0.268D-02 0.112D-02 0.466D-01-0.294D+00 0.719D+00 Coeff: -0.137D+01 0.190D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=2.46D-05 DE=-7.25D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211505845966656 Delta-E= -0.000000001875 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211505845966656 IErMin= 9 ErrMin= 8.35D-07 ErrMax= 8.35D-07 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.343D-02-0.384D-02-0.284D-01 0.209D+00-0.538D+00 Coeff-Com: 0.113D+01-0.202D+01 0.225D+01 Coeff: -0.121D-02 0.343D-02-0.384D-02-0.284D-01 0.209D+00-0.538D+00 Coeff: 0.113D+01-0.202D+01 0.225D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=1.38D-05 DE=-1.88D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211505844928382 Delta-E= -0.000000001038 Rises=F Damp=F DIIS: error= 5.41D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211505844928382 IErMin=10 ErrMin= 5.41D-07 ErrMax= 5.41D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.910D-03 0.293D-03 0.162D-01-0.100D+00 0.250D+00 Coeff-Com: -0.559D+00 0.121D+01-0.251D+01 0.269D+01 Coeff: 0.342D-03-0.910D-03 0.293D-03 0.162D-01-0.100D+00 0.250D+00 Coeff: -0.559D+00 0.121D+01-0.251D+01 0.269D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=1.80D-05 DE=-1.04D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211505844221364 Delta-E= -0.000000000707 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211505844221364 IErMin=11 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.940D-04 0.296D-03-0.793D-03 0.329D-02-0.108D-01 0.178D-01 Coeff-Com: -0.117D-01-0.827D-02 0.258D+00-0.844D+00 0.160D+01 Coeff: -0.940D-04 0.296D-03-0.793D-03 0.329D-02-0.108D-01 0.178D-01 Coeff: -0.117D-01-0.827D-02 0.258D+00-0.844D+00 0.160D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=8.08D-06 DE=-7.07D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211505844107677 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211505844107677 IErMin=12 ErrMin= 6.51D-08 ErrMax= 6.51D-08 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 3.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.282D-04 0.873D-05-0.853D-03 0.441D-02-0.920D-02 Coeff-Com: 0.140D-01-0.220D-01-0.300D-01 0.170D+00-0.650D+00 0.152D+01 Coeff: -0.106D-04 0.282D-04 0.873D-05-0.853D-03 0.441D-02-0.920D-02 Coeff: 0.140D-01-0.220D-01-0.300D-01 0.170D+00-0.650D+00 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=2.81D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211505844095768 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211505844095768 IErMin=13 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 5.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.920D-05 0.338D-04-0.151D-03 0.118D-02-0.540D-02 0.112D-01 Coeff-Com: -0.180D-01 0.260D-01-0.210D-02-0.549D-01 0.216D+00-0.692D+00 Coeff-Com: 0.152D+01 Coeff: -0.920D-05 0.338D-04-0.151D-03 0.118D-02-0.540D-02 0.112D-01 Coeff: -0.180D-01 0.260D-01-0.210D-02-0.549D-01 0.216D+00-0.692D+00 Coeff: 0.152D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=5.37D-07 DE=-1.19D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211505844095001 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.24D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211505844095001 IErMin=14 ErrMin= 9.24D-09 ErrMax= 9.24D-09 EMaxC= 1.00D-01 BMatC= 8.22D-15 BMatP= 6.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-05-0.124D-04 0.445D-04-0.300D-03 0.125D-02-0.245D-02 Coeff-Com: 0.391D-02-0.785D-02 0.646D-03 0.262D-01-0.107D+00 0.334D+00 Coeff-Com: -0.959D+00 0.171D+01 Coeff: 0.359D-05-0.124D-04 0.445D-04-0.300D-03 0.125D-02-0.245D-02 Coeff: 0.391D-02-0.785D-02 0.646D-03 0.262D-01-0.107D+00 0.334D+00 Coeff: -0.959D+00 0.171D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=1.62D-07 DE=-7.67D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.211505844094887 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.07D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.211505844094887 IErMin=15 ErrMin= 3.07D-09 ErrMax= 3.07D-09 EMaxC= 1.00D-01 BMatC= 7.29D-16 BMatP= 8.22D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-05 0.444D-05-0.275D-04 0.258D-03-0.122D-02 0.260D-02 Coeff-Com: -0.449D-02 0.815D-02-0.485D-02-0.121D-01 0.599D-01-0.193D+00 Coeff-Com: 0.571D+00-0.121D+01 0.179D+01 Coeff: -0.100D-05 0.444D-05-0.275D-04 0.258D-03-0.122D-02 0.260D-02 Coeff: -0.449D-02 0.815D-02-0.485D-02-0.121D-01 0.599D-01-0.193D+00 Coeff: 0.571D+00-0.121D+01 0.179D+01 Gap= 0.256 Goal= None Shift= 0.000 RMSDP=8.47D-09 MaxDP=5.24D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=8.47D-09 MaxDP=5.24D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211505844095 A.U. after 16 cycles Convg = 0.8465D-08 -V/T = 1.0043 KE=-4.943086164255D+01 PE=-1.690605797412D+02 EE= 9.906888007272D+01 Leave Link 502 at Tue Nov 17 20:25:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:25:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211505844095 ONIOM: gridpoint 2 method: high system: model energy: -230.559472619766 ONIOM: gridpoint 3 method: low system: real energy: 0.453270310295 ONIOM: extrapolated energy = -230.317708153566 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=0.0954) and UGrDif(L=0.2747) is 90.76 degs Angle of Force (L=0.1826) and UGrDif(L=0.2747) is 30.98 degs Angle of Force (L=0.1826) and DerCp (L=0.0954) is 119.74 degs Conical Intersection: SCoef= 0.12639073 EDif= -0.01735967 (' Scaled Projected Gradient of iVec State. ') 0.0025261346 -0.0021208646 0.0040193241 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000093327 0.0000849668 0.0002111144 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0092886292 -0.0095841017 0.0024653440 0.0112040752 0.0011326138 0.0107970475 -0.0041651154 0.0075960845 -0.0003659877 -0.0182473911 -0.0038567186 -0.0070611632 -0.0007738070 -0.0007260749 0.0009150270 0.0030240069 0.0229191097 0.0076886791 0.0009784587 0.0002228478 -0.0002227324 -0.0024945675 -0.0179046151 -0.0187187507 -0.0015857282 0.0024984056 -0.0000320415 0.0002359719 -0.0002616532 0.0003041394 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:25:26 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 -0.002526135 0.002120865 -0.004019324 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 -0.000009333 -0.000084967 -0.000211114 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.009288629 0.009584102 -0.002465344 32 6 -0.011204075 -0.001132614 -0.010797047 33 6 0.004165115 -0.007596085 0.000365988 34 6 0.018247391 0.003856719 0.007061163 35 1 0.000773807 0.000726075 -0.000915027 36 6 -0.003024007 -0.022919110 -0.007688679 37 1 -0.000978459 -0.000222848 0.000222732 38 6 0.002494567 0.017904615 0.018718751 39 1 0.001585728 -0.002498406 0.000032041 40 1 -0.000235972 0.000261653 -0.000304139 ------------------------------------------------------------------- Cartesian Forces: Max 0.022919110 RMS 0.004291758 Leave Link 716 at Tue Nov 17 20:25:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023300396 RMS 0.002209821 Search for a local minimum. Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.00191 0.00508 0.00523 0.00541 0.00565 Eigenvalues --- 0.00821 0.00885 0.01073 0.01310 0.01587 Eigenvalues --- 0.01792 0.01987 0.02067 0.02145 0.02448 Eigenvalues --- 0.02685 0.03038 0.03082 0.03510 0.03568 Eigenvalues --- 0.03604 0.03765 0.03871 0.04388 0.04649 Eigenvalues --- 0.04724 0.04889 0.04943 0.04945 0.04990 Eigenvalues --- 0.05016 0.05140 0.05401 0.05653 0.06253 Eigenvalues --- 0.06909 0.07721 0.07741 0.07960 0.08044 Eigenvalues --- 0.08150 0.08271 0.08334 0.08664 0.08666 Eigenvalues --- 0.08683 0.08756 0.09447 0.10295 0.11433 Eigenvalues --- 0.11936 0.12057 0.12272 0.12358 0.12449 Eigenvalues --- 0.12481 0.12876 0.13779 0.15001 0.15983 Eigenvalues --- 0.16000 0.16039 0.16136 0.16585 0.17350 Eigenvalues --- 0.18676 0.20033 0.21620 0.21847 0.21921 Eigenvalues --- 0.21949 0.22053 0.23313 0.23808 0.29291 Eigenvalues --- 0.29935 0.30120 0.30279 0.30432 0.30579 Eigenvalues --- 0.30630 0.30680 0.30766 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 0.34888 0.36052 Eigenvalues --- 0.36482 0.36488 0.36494 0.37119 0.40120 Eigenvalues --- 0.42858 0.44979 1.24215 2.717611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 86.47 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.04227758 RMS(Int)= 0.00063313 Iteration 2 RMS(Cart)= 0.00111448 RMS(Int)= 0.00010654 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00010654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12394 -0.00001 0.00000 -0.00002 -0.00002 2.12392 R2 2.12583 0.00001 0.00000 0.00007 0.00007 2.12590 R3 2.86333 0.00024 0.00000 0.00041 0.00041 2.86374 R4 2.78321 0.00437 0.00000 -0.00094 -0.00092 2.78229 R5 2.12079 0.00001 0.00000 0.00002 0.00002 2.12081 R6 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 R7 2.87815 -0.00010 0.00000 -0.00010 -0.00007 2.87807 R8 2.12101 0.00000 0.00000 0.00001 0.00001 2.12102 R9 2.11934 0.00000 0.00000 -0.00003 -0.00003 2.11930 R10 2.87837 -0.00029 0.00000 -0.00063 -0.00072 2.87765 R11 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R12 2.11996 -0.00001 0.00000 0.00000 0.00000 2.11996 R13 2.87894 -0.00017 0.00000 -0.00004 -0.00001 2.87892 R14 2.11935 0.00000 0.00000 0.00000 0.00000 2.11936 R15 2.12001 0.00002 0.00000 0.00002 0.00002 2.12004 R16 2.89496 -0.00033 0.00000 0.00010 0.00004 2.89500 R17 2.11916 0.00000 0.00000 -0.00001 -0.00001 2.11915 R18 2.12008 -0.00002 0.00000 -0.00002 -0.00002 2.12005 R19 2.88684 -0.00031 0.00000 0.00037 0.00042 2.88726 R20 2.12534 0.00001 0.00000 0.00001 0.00001 2.12535 R21 2.11983 0.00001 0.00000 0.00000 0.00000 2.11983 R22 2.88335 -0.00025 0.00000 -0.00016 -0.00024 2.88311 R23 2.11971 0.00000 0.00000 0.00003 0.00003 2.11974 R24 2.12096 -0.00001 0.00000 -0.00001 -0.00001 2.12095 R25 2.89019 -0.00030 0.00000 0.00052 0.00057 2.89076 R26 2.12063 0.00000 0.00000 -0.00001 -0.00001 2.12062 R27 2.12127 0.00000 0.00000 0.00001 0.00001 2.12128 R28 2.87196 0.00010 0.00000 0.00046 0.00047 2.87243 R29 2.12518 -0.00001 0.00000 -0.00006 -0.00006 2.12512 R30 2.12409 0.00001 0.00000 0.00004 0.00004 2.12412 R31 2.80387 0.00022 0.00000 0.00146 0.00147 2.80534 R32 2.63162 0.00010 0.00000 0.00054 0.00063 2.63226 R33 2.65734 -0.01126 0.00000 -0.00604 -0.00605 2.65129 R34 2.82375 -0.01721 0.00000 -0.00807 -0.00805 2.81570 R35 2.02988 0.00010 0.00000 -0.00011 -0.00011 2.02977 R36 2.78310 -0.00354 0.00000 0.00052 0.00050 2.78359 R37 2.02969 -0.00009 0.00000 -0.00017 -0.00017 2.02951 R38 2.72489 0.00696 0.00000 -0.00009 -0.00008 2.72481 R39 2.03368 0.00027 0.00000 0.00046 0.00046 2.03413 R40 2.80951 -0.02330 0.00000 -0.01277 -0.01281 2.79670 R41 2.03336 0.00044 0.00000 0.00067 0.00067 2.03403 A1 1.90669 0.00013 0.00000 -0.00015 -0.00018 1.90650 A2 1.89730 -0.00039 0.00000 -0.00245 -0.00244 1.89487 A3 1.94001 -0.00045 0.00000 -0.00040 -0.00014 1.93987 A4 2.02272 -0.00011 0.00000 0.00745 0.00759 2.03030 A5 1.61251 -0.00035 0.00000 0.00473 0.00472 1.61723 A6 2.06803 0.00114 0.00000 -0.00781 -0.00821 2.05982 A7 1.85445 0.00005 0.00000 -0.00409 -0.00420 1.85025 A8 1.96535 -0.00025 0.00000 0.00395 0.00417 1.96952 A9 1.89420 0.00034 0.00000 -0.00095 -0.00116 1.89304 A10 1.88453 0.00005 0.00000 -0.00020 -0.00022 1.88430 A11 1.87417 -0.00014 0.00000 -0.00212 -0.00190 1.87227 A12 1.98448 -0.00005 0.00000 0.00266 0.00253 1.98701 A13 1.89216 0.00008 0.00000 -0.00042 -0.00052 1.89164 A14 1.92863 0.00024 0.00000 -0.00053 -0.00066 1.92796 A15 1.93984 -0.00056 0.00000 -0.00001 0.00038 1.94022 A16 1.88038 -0.00009 0.00000 0.00118 0.00124 1.88162 A17 1.87281 0.00028 0.00000 -0.00245 -0.00271 1.87010 A18 1.94733 0.00006 0.00000 0.00215 0.00217 1.94950 A19 1.89115 -0.00018 0.00000 -0.00057 -0.00055 1.89060 A20 1.90804 -0.00019 0.00000 0.00150 0.00174 1.90977 A21 1.99109 0.00062 0.00000 -0.00123 -0.00164 1.98945 A22 1.85546 0.00010 0.00000 -0.00081 -0.00088 1.85458 A23 1.90807 -0.00023 0.00000 0.00114 0.00126 1.90934 A24 1.90517 -0.00014 0.00000 -0.00001 0.00011 1.90527 A25 1.86885 0.00040 0.00000 -0.00157 -0.00160 1.86725 A26 1.94142 0.00037 0.00000 0.00048 0.00045 1.94186 A27 1.99295 -0.00130 0.00000 0.00181 0.00191 1.99486 A28 1.85696 -0.00020 0.00000 -0.00041 -0.00039 1.85657 A29 1.88664 0.00037 0.00000 0.00059 0.00067 1.88731 A30 1.91079 0.00042 0.00000 -0.00104 -0.00118 1.90961 A31 1.88034 0.00030 0.00000 -0.00020 -0.00006 1.88027 A32 1.91903 -0.00010 0.00000 0.00054 0.00068 1.91971 A33 1.98959 -0.00033 0.00000 0.00004 -0.00041 1.98918 A34 1.84956 -0.00005 0.00000 -0.00116 -0.00123 1.84833 A35 1.87405 0.00011 0.00000 -0.00079 -0.00067 1.87338 A36 1.94418 0.00009 0.00000 0.00137 0.00151 1.94569 A37 1.90934 0.00010 0.00000 -0.00017 -0.00027 1.90907 A38 1.89158 0.00004 0.00000 -0.00101 -0.00103 1.89055 A39 2.00285 -0.00022 0.00000 0.00187 0.00207 2.00491 A40 1.86378 -0.00004 0.00000 0.00004 0.00007 1.86385 A41 1.89851 -0.00015 0.00000 -0.00054 -0.00061 1.89790 A42 1.89281 0.00028 0.00000 -0.00030 -0.00035 1.89247 A43 1.92969 0.00029 0.00000 0.00199 0.00202 1.93172 A44 1.88336 -0.00006 0.00000 -0.00180 -0.00181 1.88155 A45 1.95769 -0.00040 0.00000 -0.00118 -0.00123 1.95646 A46 1.86900 -0.00006 0.00000 0.00013 0.00012 1.86912 A47 1.92079 0.00009 0.00000 0.00074 0.00079 1.92158 A48 1.90055 0.00015 0.00000 0.00010 0.00008 1.90062 A49 1.87881 -0.00002 0.00000 -0.00389 -0.00380 1.87502 A50 1.96788 -0.00010 0.00000 0.00454 0.00457 1.97244 A51 1.91849 0.00020 0.00000 -0.00179 -0.00205 1.91644 A52 1.88053 0.00004 0.00000 -0.00030 -0.00033 1.88020 A53 1.86654 -0.00024 0.00000 -0.00423 -0.00421 1.86234 A54 1.94706 0.00011 0.00000 0.00489 0.00499 1.95204 A55 1.94821 -0.00041 0.00000 0.00093 0.00109 1.94931 A56 1.91403 0.00015 0.00000 0.00031 0.00027 1.91430 A57 1.79707 0.00050 0.00000 -0.00255 -0.00277 1.79430 A58 1.89605 0.00007 0.00000 -0.00018 -0.00021 1.89585 A59 1.98675 -0.00016 0.00000 0.00355 0.00356 1.99032 A60 1.91974 -0.00013 0.00000 -0.00224 -0.00213 1.91761 A61 2.15631 -0.00082 0.00000 0.00191 0.00178 2.15810 A62 2.14959 0.00009 0.00000 -0.00143 -0.00150 2.14809 A63 1.97602 0.00072 0.00000 0.00066 0.00060 1.97662 A64 2.03083 -0.00256 0.00000 -0.00146 -0.00147 2.02936 A65 2.15313 0.00145 0.00000 0.00230 0.00231 2.15544 A66 2.09922 0.00110 0.00000 -0.00084 -0.00083 2.09839 A67 2.03139 -0.00100 0.00000 -0.00365 -0.00365 2.02774 A68 2.14850 0.00099 0.00000 0.00449 0.00447 2.15298 A69 2.10195 0.00001 0.00000 -0.00051 -0.00052 2.10143 A70 2.07768 -0.00019 0.00000 0.00387 0.00396 2.08164 A71 2.10055 -0.00198 0.00000 -0.00463 -0.00468 2.09587 A72 2.10484 0.00219 0.00000 0.00074 0.00069 2.10553 A73 2.10099 0.00188 0.00000 0.00011 0.00016 2.10115 A74 2.08883 -0.00078 0.00000 0.00021 0.00018 2.08901 A75 2.09296 -0.00105 0.00000 -0.00030 -0.00033 2.09264 A76 2.16145 0.00039 0.00000 0.01802 0.01806 2.17951 A77 2.15390 -0.00151 0.00000 0.00368 0.00342 2.15732 A78 1.49222 -0.00099 0.00000 -0.00386 -0.00393 1.48829 D1 2.62646 -0.00012 0.00000 -0.02679 -0.02672 2.59974 D2 0.56684 -0.00008 0.00000 -0.02616 -0.02611 0.54073 D3 -1.64597 -0.00009 0.00000 -0.03178 -0.03158 -1.67755 D4 0.47186 0.00009 0.00000 -0.03003 -0.03004 0.44182 D5 -1.58776 0.00014 0.00000 -0.02940 -0.02942 -1.61719 D6 2.48261 0.00012 0.00000 -0.03502 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-0.00006 0.00000 0.00332 0.00332 0.78599 D26 -1.23249 0.00002 0.00000 0.00380 0.00373 -1.22876 D27 2.91229 -0.00008 0.00000 0.00354 0.00343 2.91572 D28 -1.28332 -0.00002 0.00000 0.00532 0.00538 -1.27795 D29 2.98470 0.00007 0.00000 0.00580 0.00579 2.99049 D30 0.84629 -0.00004 0.00000 0.00555 0.00549 0.85178 D31 2.94393 -0.00012 0.00000 0.00419 0.00432 2.94825 D32 0.92877 -0.00003 0.00000 0.00467 0.00473 0.93350 D33 -1.20964 -0.00013 0.00000 0.00442 0.00443 -1.20521 D34 1.46777 0.00010 0.00000 0.00478 0.00490 1.47268 D35 -0.55437 -0.00009 0.00000 0.00592 0.00607 -0.54831 D36 -2.72770 0.00005 0.00000 0.00553 0.00580 -2.72190 D37 -2.69513 0.00012 0.00000 0.00404 0.00400 -2.69113 D38 1.56591 -0.00007 0.00000 0.00519 0.00516 1.57107 D39 -0.60742 0.00007 0.00000 0.00479 0.00489 -0.60253 D40 -0.67221 0.00002 0.00000 0.00370 0.00372 -0.66849 D41 -2.69435 -0.00017 0.00000 0.00484 0.00488 -2.68948 D42 1.41550 -0.00003 0.00000 0.00444 0.00461 1.42011 D43 -2.53646 -0.00003 0.00000 0.00921 0.00913 -2.52733 D44 -0.52842 0.00003 0.00000 0.00801 0.00800 -0.52042 D45 1.66895 -0.00018 0.00000 0.01031 0.01026 1.67921 D46 -0.45878 -0.00008 0.00000 0.00876 0.00877 -0.45001 D47 1.54926 -0.00002 0.00000 0.00757 0.00763 1.55689 D48 -2.53656 -0.00022 0.00000 0.00987 0.00989 -2.52667 D49 1.55716 0.00011 0.00000 0.00805 0.00804 1.56520 D50 -2.71798 0.00018 0.00000 0.00685 0.00691 -2.71108 D51 -0.52062 -0.00003 0.00000 0.00915 0.00917 -0.51145 D52 -0.62418 0.00026 0.00000 0.00228 0.00230 -0.62188 D53 1.40181 0.00029 0.00000 0.00168 0.00167 1.40348 D54 -2.76320 0.00054 0.00000 0.00179 0.00184 -2.76137 D55 -2.70553 0.00001 0.00000 0.00305 0.00309 -2.70244 D56 -0.67954 0.00004 0.00000 0.00244 0.00245 -0.67709 D57 1.43863 0.00029 0.00000 0.00256 0.00262 1.44125 D58 1.55988 -0.00005 0.00000 0.00417 0.00414 1.56402 D59 -2.69731 -0.00002 0.00000 0.00356 0.00350 -2.69380 D60 -0.57914 0.00023 0.00000 0.00368 0.00367 -0.57546 D61 -1.11606 -0.00007 0.00000 0.00757 0.00753 -1.10853 D62 0.92263 -0.00002 0.00000 0.00777 0.00773 0.93036 D63 3.01601 -0.00011 0.00000 0.00600 0.00590 3.02190 D64 3.02228 0.00007 0.00000 0.00690 0.00689 3.02916 D65 -1.22222 0.00013 0.00000 0.00710 0.00709 -1.21513 D66 0.87115 0.00003 0.00000 0.00532 0.00526 0.87642 D67 1.00144 0.00004 0.00000 0.00730 0.00732 1.00876 D68 3.04013 0.00010 0.00000 0.00750 0.00753 3.04766 D69 -1.14968 0.00001 0.00000 0.00573 0.00569 -1.14398 D70 0.65807 0.00021 0.00000 0.01906 0.01909 0.67716 D71 2.72981 0.00018 0.00000 0.01883 0.01890 2.74871 D72 -1.36901 0.00040 0.00000 0.02722 0.02727 -1.34174 D73 -1.49805 0.00005 0.00000 0.01678 0.01677 -1.48128 D74 0.57369 0.00002 0.00000 0.01656 0.01658 0.59027 D75 2.75806 0.00025 0.00000 0.02495 0.02495 2.78300 D76 2.74141 -0.00002 0.00000 0.01614 0.01612 2.75753 D77 -1.47003 -0.00005 0.00000 0.01592 0.01593 -1.45410 D78 0.71433 0.00018 0.00000 0.02431 0.02430 0.73863 D79 2.60285 -0.00005 0.00000 -0.04563 -0.04558 2.55727 D80 -1.57818 -0.00013 0.00000 -0.04503 -0.04495 -1.62313 D81 0.46483 0.00005 0.00000 -0.04879 -0.04871 0.41612 D82 0.56806 0.00001 0.00000 -0.03772 -0.03771 0.53035 D83 2.67022 -0.00007 0.00000 -0.03713 -0.03708 2.63314 D84 -1.56996 0.00011 0.00000 -0.04089 -0.04084 -1.61080 D85 -1.48409 0.00006 0.00000 -0.03748 -0.03750 -1.52159 D86 0.61807 -0.00002 0.00000 -0.03689 -0.03687 0.58120 D87 2.66108 0.00016 0.00000 -0.04065 -0.04063 2.62045 D88 1.14987 -0.00048 0.00000 -0.00016 -0.00005 1.14982 D89 -1.93404 -0.00046 0.00000 -0.02633 -0.02618 -1.96022 D90 -0.96206 -0.00022 0.00000 -0.00153 -0.00147 -0.96353 D91 2.23721 -0.00020 0.00000 -0.02770 -0.02759 2.20962 D92 -3.09436 -0.00010 0.00000 -0.00213 -0.00212 -3.09648 D93 0.10491 -0.00008 0.00000 -0.02830 -0.02824 0.07667 D94 3.07933 0.00155 0.00000 -0.02557 -0.02550 3.05383 D95 -0.06461 0.00063 0.00000 -0.02095 -0.02093 -0.08553 D96 -0.11480 0.00151 0.00000 -0.00180 -0.00175 -0.11654 D97 3.02445 0.00060 0.00000 0.00282 0.00283 3.02728 D98 -3.04168 0.00150 0.00000 0.01679 0.01669 -3.02499 D99 0.15539 0.00135 0.00000 0.00995 0.00991 0.16530 D100 0.15222 0.00157 0.00000 -0.00698 -0.00703 0.14519 D101 -2.93390 0.00142 0.00000 -0.01383 -0.01380 -2.94770 D102 -0.74987 0.00044 0.00000 0.00698 0.00701 -0.74285 D103 2.37576 0.00148 0.00000 0.00487 0.00479 2.38055 D104 2.39400 0.00132 0.00000 0.00251 0.00259 2.39659 D105 -0.76356 0.00236 0.00000 0.00041 0.00037 -0.76319 D106 0.63693 0.00285 0.00000 0.01691 0.01700 0.65392 D107 -2.47390 0.00102 0.00000 0.01633 0.01642 -2.45748 D108 -2.55856 0.00303 0.00000 0.02374 0.02374 -2.53483 D109 0.61380 0.00121 0.00000 0.02316 0.02315 0.63695 D110 -2.81330 -0.00018 0.00000 0.00808 0.00780 -2.80550 D111 1.24026 0.00236 0.00000 -0.00113 -0.00123 1.23903 D112 0.34429 -0.00119 0.00000 0.01024 0.01009 0.35439 D113 -1.88533 0.00135 0.00000 0.00103 0.00105 -1.88427 D114 2.84868 -0.00027 0.00000 -0.03069 -0.03065 2.81803 D115 -1.19844 -0.00118 0.00000 -0.00930 -0.00927 -1.20771 D116 -0.32376 0.00157 0.00000 -0.03010 -0.03005 -0.35381 D117 1.91231 0.00066 0.00000 -0.00871 -0.00868 1.90363 Item Value Threshold Converged? Maximum Force 0.023300 0.000450 NO RMS Force 0.002210 0.000300 NO Maximum Displacement 0.238783 0.001800 NO RMS Displacement 0.042400 0.001200 NO Predicted change in Energy=-4.135203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:25:28 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 -0.519406 1.749599 1.861611 2 1 0 -0.930984 0.707324 1.948106 3 1 0 -1.060810 2.422833 2.582179 4 6 0 -0.551170 2.161501 0.403584 5 1 0 -0.705474 3.273116 0.399234 6 1 0 -1.398541 1.692181 -0.163473 7 6 0 0.819528 1.892825 -0.203506 8 1 0 1.183897 0.899405 0.170823 9 1 0 0.748487 1.833158 -1.321149 10 6 0 1.832528 2.939235 0.241174 11 1 0 1.714062 3.097996 1.348294 12 1 0 1.591905 3.921435 -0.244517 13 6 0 3.278654 2.570779 -0.065242 14 1 0 3.478560 2.881383 -1.124183 15 1 0 3.432325 1.460136 -0.027055 16 6 0 4.308941 3.258641 0.836025 17 1 0 5.217811 3.472003 0.214747 18 1 0 3.921840 4.258005 1.167759 19 6 0 4.758726 2.410301 2.024471 20 1 0 3.889606 1.803129 2.399831 21 1 0 5.531939 1.681462 1.664895 22 6 0 5.345397 3.199627 3.190863 23 1 0 6.285423 3.726599 2.879569 24 1 0 4.603030 3.991064 3.477585 25 6 0 5.618170 2.312379 4.406777 26 1 0 6.011010 1.332412 4.026473 27 1 0 6.388308 2.743281 5.100526 28 6 0 4.314055 2.010431 5.126909 29 1 0 4.320366 0.983349 5.584852 30 1 0 4.148168 2.766042 5.942380 31 6 0 3.299043 2.189929 4.058576 32 6 0 3.207555 1.371174 2.935401 33 6 0 2.356624 3.229268 4.064599 34 6 0 2.056033 1.626645 2.024993 35 1 0 3.910455 0.590253 2.712235 36 6 0 1.325236 3.177460 3.014207 37 1 0 2.388845 4.051625 4.754604 38 6 0 0.753684 1.880043 2.589596 39 1 0 2.203268 1.637636 0.958750 40 1 0 1.006737 4.086816 2.534426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123928 0.000000 3 H 1.124980 1.833541 0.000000 4 C 1.515426 2.155096 2.252621 0.000000 5 H 2.119971 3.005519 2.369492 1.122282 0.000000 6 H 2.208426 2.376409 2.861209 1.122431 1.815582 7 C 2.465353 3.016478 3.402443 1.523010 2.143393 8 H 2.546141 2.769179 3.629625 2.158130 3.042434 9 H 3.427025 3.843976 4.342492 2.184404 2.673425 10 C 3.093969 3.941071 3.757443 2.512621 2.564745 11 H 2.658956 3.615433 3.110986 2.626933 2.604906 12 H 3.689212 4.637141 4.156070 2.847837 2.472385 13 C 4.337321 5.024648 5.085437 3.880059 4.072136 14 H 5.116604 5.797377 5.878203 4.369329 4.469944 15 H 4.389422 4.848345 5.284236 4.067628 4.537621 16 C 5.161586 5.933191 5.708052 5.001141 5.033424 17 H 6.212447 6.961011 6.791655 5.918972 5.929495 18 H 5.147640 6.063512 5.495020 4.998712 4.792982 19 C 5.321815 5.939592 5.846211 5.557353 5.765703 20 H 4.442064 4.964165 4.992384 4.882000 5.222836 21 H 6.054925 6.542059 6.697416 6.231016 6.560533 22 C 6.185903 6.866511 6.481774 6.604251 6.664205 23 H 7.158942 7.877828 7.466953 7.437677 7.431712 24 H 5.820213 6.614194 5.944761 6.273959 6.178342 25 C 6.668165 7.177233 6.924603 7.355887 7.547972 26 H 6.892532 7.273351 7.299702 7.541547 7.876189 27 H 7.693795 8.225261 7.869824 8.399768 8.526701 28 C 5.838882 6.270033 5.961116 6.782555 7.010062 29 H 6.154108 6.393653 6.328129 7.208707 7.575800 30 H 6.282680 6.781617 6.208236 7.288862 7.385217 31 C 4.427312 4.954324 4.608938 5.308852 5.531748 32 C 3.896981 4.306152 4.410180 4.600296 5.036002 33 C 3.913327 4.652753 3.811399 4.795668 4.776324 34 C 2.583543 3.126233 3.264824 3.116496 3.602760 35 H 4.657393 4.902768 5.299881 5.263534 5.818465 36 C 2.601916 3.511221 2.539552 3.371709 3.312252 37 H 4.703898 5.484711 4.390048 5.581007 5.399087 38 C 1.472323 2.150555 1.893955 2.561350 2.977831 39 H 2.870652 3.415822 3.729110 2.858247 3.383583 40 H 2.871302 3.939480 2.654406 3.267170 2.855314 6 7 8 9 10 6 H 0.000000 7 C 2.227486 0.000000 8 H 2.721992 1.122395 0.000000 9 H 2.443322 1.121487 1.813135 0.000000 10 C 3.486932 1.522788 2.141630 2.199865 0.000000 11 H 3.734977 2.158868 2.549768 3.107745 1.124701 12 H 3.730806 2.171061 3.077604 2.496275 1.121835 13 C 4.760014 2.554611 2.690209 2.919440 1.523459 14 H 5.111095 2.982507 3.297084 2.931019 2.139385 15 H 4.838360 2.654253 2.325726 3.002800 2.195229 16 C 6.002346 3.888712 3.971698 4.400254 2.566805 17 H 6.861992 4.691869 4.784627 5.001964 3.427051 18 H 6.054923 4.135068 4.446393 4.705818 2.638738 19 C 6.573791 4.555100 4.300955 5.254358 3.467355 20 H 5.877699 4.026262 3.620228 4.869622 3.190941 21 H 7.167608 5.073698 4.663618 5.641000 4.158679 22 C 7.681450 5.806286 5.632916 6.584608 4.594422 23 H 8.511302 6.537896 6.430855 7.203389 5.235393 24 H 7.386543 5.680485 5.673050 6.522415 4.388208 25 C 8.396789 6.667660 6.293057 7.533432 5.663592 26 H 8.519773 6.719990 6.193105 7.519439 5.862600 27 H 9.457776 7.737399 7.401875 8.594988 6.663845 28 C 7.792509 6.374863 5.966159 7.370357 5.557973 29 H 8.139508 6.825548 6.257491 7.821339 6.210452 30 H 8.318690 7.043739 6.751452 8.073844 6.155967 31 C 6.335672 4.939798 4.610197 5.964399 4.157484 32 C 5.560772 3.978382 3.458416 4.937475 3.407105 33 C 5.860077 4.729214 4.686688 5.791504 3.870061 34 C 4.089959 2.562422 2.174269 3.598471 2.225950 35 H 6.137539 4.444329 3.740115 5.273617 3.992697 36 C 4.441021 3.501386 3.646141 4.575489 2.829100 37 H 6.640690 5.630811 5.692051 6.672867 4.681661 38 C 3.499536 2.793907 2.645221 3.911029 2.793004 39 H 3.772981 1.825019 1.484901 2.711559 1.531836 40 H 4.335701 3.513533 3.972102 4.473380 2.694045 11 12 13 14 15 11 H 0.000000 12 H 1.797226 0.000000 13 C 2.173474 2.168301 0.000000 14 H 3.045245 2.327012 1.121514 0.000000 15 H 2.743465 3.080978 1.121875 1.796044 0.000000 16 C 2.649835 2.998192 1.531969 2.162006 2.178987 17 H 3.701496 3.682405 2.156602 2.273007 2.700748 18 H 2.500500 2.745251 2.186484 2.710090 3.081442 19 C 3.193762 4.178587 2.565788 3.431438 2.621243 20 H 2.741424 4.093804 2.653137 3.708135 2.493296 21 H 4.084482 4.918049 2.976836 3.665397 2.705561 22 C 4.073326 5.139216 3.907569 4.712322 4.128035 23 H 4.861819 5.641541 4.364458 4.962146 4.661061 24 H 3.698322 4.788085 4.040148 4.865397 4.478688 25 C 5.021311 6.358805 5.053618 5.957618 5.016284 26 H 5.362247 6.668800 5.073604 5.944903 4.805936 27 H 6.004469 7.277570 6.031987 6.872606 6.056104 28 C 4.713884 6.317774 5.323954 6.366535 5.257721 29 H 5.404904 7.075196 5.960593 7.022986 5.701706 30 H 5.209673 6.793166 6.073360 7.099154 6.152396 31 C 3.268391 4.942574 4.141417 5.231761 4.152438 32 C 2.780530 4.384750 3.232331 4.339862 2.972302 33 C 2.794358 4.430844 4.282445 5.320078 4.585695 34 C 1.655216 3.260698 2.599091 3.676311 2.476451 35 H 3.601840 5.021437 3.469299 4.489311 2.913591 36 C 1.712532 3.353192 3.696878 4.674477 4.079008 37 H 3.601068 5.063920 5.120115 6.092380 5.537954 38 C 1.986596 3.591948 3.728371 4.713787 3.768063 39 H 1.588622 2.652802 1.753788 2.740783 1.585528 40 H 1.698523 2.844696 3.770709 4.576942 4.398194 16 17 18 19 20 16 C 0.000000 17 H 1.121408 0.000000 18 H 1.121885 1.790412 0.000000 19 C 1.527871 2.147806 2.201895 0.000000 20 H 2.177119 3.053500 2.746900 1.124688 0.000000 21 H 2.161074 2.325434 3.078658 1.121767 1.803383 22 C 2.573516 2.991276 2.690655 1.525677 2.166856 23 H 2.881238 2.881994 2.966346 2.189666 3.109634 24 H 2.756949 3.360579 2.422926 2.152810 2.541178 25 C 3.919153 4.367852 4.141766 2.534485 2.697239 26 H 4.097115 4.442553 4.593035 2.595780 2.714387 27 H 4.772351 5.076607 4.883084 3.496932 3.797520 28 C 4.468752 5.204067 4.569496 3.159549 2.767687 29 H 5.265780 5.986388 5.512976 3.860656 3.316919 30 H 5.132578 5.869267 5.007412 3.981123 3.680178 31 C 3.542156 4.483348 3.608550 2.513328 1.802724 32 C 3.030340 3.982031 3.459560 2.077429 0.968821 33 C 3.773075 4.802778 3.449621 3.256213 2.674951 34 C 3.025335 4.084015 3.337685 2.814012 1.879798 35 H 3.286221 4.031266 3.979691 2.122535 1.252636 36 C 3.695073 4.803736 3.364417 3.654718 2.973590 37 H 4.435184 5.380457 3.906165 3.970379 3.585105 38 C 4.197070 5.301195 4.208745 4.079325 3.142599 39 H 2.660184 3.606372 3.140623 2.874567 2.224374 40 H 3.804602 4.846860 3.224114 4.141035 3.680255 21 22 23 24 25 21 H 0.000000 22 C 2.160602 0.000000 23 H 2.495146 1.121718 0.000000 24 H 3.079444 1.122359 1.804996 0.000000 25 C 2.814855 1.529726 2.185774 2.170689 0.000000 26 H 2.434830 2.151227 2.668862 3.058123 1.122181 27 H 3.696538 2.223225 2.431080 2.716270 1.122532 28 C 3.684699 2.495221 3.447037 2.593585 1.520026 29 H 4.161891 3.419614 4.324977 3.683317 2.199654 30 H 4.624717 3.031864 3.856337 2.789766 2.173658 31 C 3.312714 2.441307 3.559477 2.298264 2.348316 32 C 2.667064 2.824690 3.876134 3.017472 2.976891 33 C 4.270470 3.114010 4.133654 2.443616 3.405209 34 C 3.494939 3.827981 4.798733 3.766654 4.339578 35 H 2.217401 3.016119 3.937656 3.554002 2.958628 36 C 4.664226 4.024102 4.992308 3.408901 4.595313 37 H 5.004300 3.451432 4.336441 2.556768 3.684358 38 C 4.870957 4.815252 5.839005 4.479106 5.210785 39 H 3.403030 4.158740 4.971650 4.200239 4.899564 40 H 5.198006 4.476827 5.302207 3.719145 5.283903 26 27 28 29 30 26 H 0.000000 27 H 1.812870 0.000000 28 C 2.133149 2.200066 0.000000 29 H 2.325654 2.758318 1.124566 0.000000 30 H 3.032519 2.393212 1.124036 1.826327 0.000000 31 C 2.844492 3.306875 1.484523 2.197375 2.145143 32 C 3.008539 4.085051 2.536869 2.899716 3.445625 33 C 4.117530 4.190919 2.538819 3.348373 2.636336 34 C 4.442335 5.429032 3.855884 4.267743 4.584885 35 H 2.586572 4.059461 2.830274 2.928222 3.901846 36 C 5.136669 5.493264 3.841681 4.515877 4.088082 37 H 4.587415 4.222219 2.830463 3.719463 2.481683 38 C 5.477590 6.228879 4.373923 4.743083 4.852698 39 H 4.899285 5.990937 4.686998 5.129427 5.467404 40 H 5.903871 6.111568 4.687291 5.469620 4.819459 31 32 33 34 35 31 C 0.000000 32 C 1.392930 0.000000 33 C 1.403002 2.334885 0.000000 34 C 2.449044 1.490003 2.611273 0.000000 35 H 2.178399 1.074109 3.347788 2.232776 0.000000 36 C 2.441687 2.609982 1.473014 1.979301 3.669903 37 H 2.186053 3.341348 1.073972 3.666342 4.297403 38 C 2.955128 2.529824 2.562315 1.441908 3.412301 39 H 3.333867 2.233101 3.493296 1.076417 2.661993 40 H 3.343034 3.518393 2.213372 2.722679 4.548532 36 37 38 39 40 36 C 0.000000 37 H 2.219102 0.000000 38 C 1.479951 3.475166 0.000000 39 H 2.714204 4.502255 2.195384 0.000000 40 H 1.076364 2.615464 2.221919 3.148480 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0412532 0.4405855 0.3493669 Leave Link 202 at Tue Nov 17 20:25:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:25:29 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= 581.417663707 ECS= 6.882876365 EG= 0.806670444 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 589.107210516 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.5470620243 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:25:30 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 Tue Nov 17 20:25:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:25:30 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 Tue Nov 17 20:25:30 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= 0.552630131791034 DIIS: error= 7.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.552630131791034 IErMin= 1 ErrMin= 7.01D-03 ErrMax= 7.01D-03 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.11D-03 MaxDP=1.45D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.543340260554487 Delta-E= -0.009289871237 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.543340260554487 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 Coeff-Com: -0.511D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.496D+00 0.150D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.61D-04 MaxDP=1.05D-02 DE=-9.29D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.541147897806582 Delta-E= -0.002192362748 Rises=F Damp=F DIIS: error= 5.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.541147897806582 IErMin= 3 ErrMin= 5.27D-04 ErrMax= 5.27D-04 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 3.93D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03 Coeff-Com: 0.215D+00-0.788D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.214D+00-0.784D+00 0.157D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=3.29D-03 DE=-2.19D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.540977832025078 Delta-E= -0.000170065782 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.540977832025078 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 2.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.974D-01 0.371D+00-0.876D+00 0.160D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.973D-01 0.370D+00-0.875D+00 0.160D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=7.87D-05 MaxDP=8.10D-04 DE=-1.70D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.540963448563502 Delta-E= -0.000014383462 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.540963448563502 IErMin= 5 ErrMin= 3.52D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.427D-01 0.133D+00-0.576D+00 0.148D+01 Coeff: 0.105D-01-0.427D-01 0.133D+00-0.576D+00 0.148D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=5.20D-04 DE=-1.44D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.540960831523989 Delta-E= -0.000002617040 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.540960831523989 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-01-0.550D-01 0.116D+00-0.807D-01-0.518D+00 0.152D+01 Coeff: 0.147D-01-0.550D-01 0.116D+00-0.807D-01-0.518D+00 0.152D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.27D-04 DE=-2.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.540960074005170 Delta-E= -0.000000757519 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.540960074005170 IErMin= 7 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 4.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.205D-01-0.446D-01 0.413D-01 0.208D+00-0.102D+01 Coeff-Com: 0.180D+01 Coeff: -0.542D-02 0.205D-01-0.446D-01 0.413D-01 0.208D+00-0.102D+01 Coeff: 0.180D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.18D-04 DE=-7.58D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.540959747760894 Delta-E= -0.000000326244 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.540959747760894 IErMin= 8 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.998D-02 0.233D-01-0.515D-01 0.857D-01-0.188D-01 Coeff-Com: -0.485D+00 0.145D+01 Coeff: 0.266D-02-0.998D-02 0.233D-01-0.515D-01 0.857D-01-0.188D-01 Coeff: -0.485D+00 0.145D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.58D-06 MaxDP=1.45D-04 DE=-3.26D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.540959593128491 Delta-E= -0.000000154632 Rises=F Damp=F DIIS: error= 9.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.540959593128491 IErMin= 9 ErrMin= 9.04D-06 ErrMax= 9.04D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 6.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-02-0.606D-02 0.146D-01-0.350D-01 0.573D-01 0.532D-02 Coeff-Com: -0.192D+00-0.360D+00 0.151D+01 Coeff: 0.160D-02-0.606D-02 0.146D-01-0.350D-01 0.573D-01 0.532D-02 Coeff: -0.192D+00-0.360D+00 0.151D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.37D-06 MaxDP=1.47D-04 DE=-1.55D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.540959471457427 Delta-E= -0.000000121671 Rises=F Damp=F DIIS: error= 7.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.540959471457427 IErMin=10 ErrMin= 7.33D-06 ErrMax= 7.33D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-02-0.552D-02 0.134D-01-0.291D-01 0.432D-01-0.159D-01 Coeff-Com: 0.454D-01-0.437D+00-0.160D+00 0.154D+01 Coeff: 0.143D-02-0.552D-02 0.134D-01-0.291D-01 0.432D-01-0.159D-01 Coeff: 0.454D-01-0.437D+00-0.160D+00 0.154D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.57D-04 DE=-1.22D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.540959370440532 Delta-E= -0.000000101017 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.540959370440532 IErMin=11 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.391D-02 0.963D-02-0.232D-01 0.434D-01-0.540D-01 Coeff-Com: 0.102D+00-0.185D+00-0.298D+00 0.786D-01 0.133D+01 Coeff: 0.101D-02-0.391D-02 0.963D-02-0.232D-01 0.434D-01-0.540D-01 Coeff: 0.102D+00-0.185D+00-0.298D+00 0.786D-01 0.133D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.86D-06 MaxDP=1.38D-04 DE=-1.01D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.540959305816500 Delta-E= -0.000000064624 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.540959305816500 IErMin=12 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-03-0.297D-02 0.719D-02-0.180D-01 0.345D-01-0.407D-01 Coeff-Com: 0.535D-01-0.502D-01 0.105D-01-0.448D+00 0.111D+00 0.134D+01 Coeff: 0.781D-03-0.297D-02 0.719D-02-0.180D-01 0.345D-01-0.407D-01 Coeff: 0.535D-01-0.502D-01 0.105D-01-0.448D+00 0.111D+00 0.134D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=1.28D-04 DE=-6.46D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.540959267667063 Delta-E= -0.000000038149 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.540959267667063 IErMin=13 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 6.95D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-03-0.213D-02 0.542D-02-0.145D-01 0.318D-01-0.523D-01 Coeff-Com: 0.640D-01-0.714D-01 0.509D-01 0.445D-01-0.437D+00 0.190D+00 Coeff-Com: 0.119D+01 Coeff: 0.553D-03-0.213D-02 0.542D-02-0.145D-01 0.318D-01-0.523D-01 Coeff: 0.640D-01-0.714D-01 0.509D-01 0.445D-01-0.437D+00 0.190D+00 Coeff: 0.119D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.36D-05 DE=-3.81D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.540959254338873 Delta-E= -0.000000013328 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.540959254338873 IErMin=14 ErrMin= 9.42D-07 ErrMax= 9.42D-07 EMaxC= 1.00D-01 BMatC= 2.13D-10 BMatP= 6.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-03-0.655D-03 0.186D-02-0.640D-02 0.173D-01-0.236D-01 Coeff-Com: 0.115D-01-0.844D-02 0.620D-01-0.292D-01-0.546D-01-0.314D+00 Coeff-Com: 0.937D-01 0.125D+01 Coeff: 0.155D-03-0.655D-03 0.186D-02-0.640D-02 0.173D-01-0.236D-01 Coeff: 0.115D-01-0.844D-02 0.620D-01-0.292D-01-0.546D-01-0.314D+00 Coeff: 0.937D-01 0.125D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=5.80D-05 DE=-1.33D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.540959249896673 Delta-E= -0.000000004442 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.540959249896673 IErMin=15 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 2.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-04-0.280D-03 0.946D-03-0.390D-02 0.114D-01-0.193D-01 Coeff-Com: 0.141D-01-0.120D-01 0.346D-01 0.225D-01-0.469D-01-0.425D-01 Coeff-Com: -0.195D+00 0.210D+00 0.103D+01 Coeff: 0.602D-04-0.280D-03 0.946D-03-0.390D-02 0.114D-01-0.193D-01 Coeff: 0.141D-01-0.120D-01 0.346D-01 0.225D-01-0.469D-01-0.425D-01 Coeff: -0.195D+00 0.210D+00 0.103D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.70D-05 DE=-4.44D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.540959249301750 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.540959249301750 IErMin=16 ErrMin= 2.13D-07 ErrMax= 2.13D-07 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.679D-04-0.245D-03 0.494D-03-0.509D-03-0.558D-03 0.342D-02 Coeff-Com: -0.452D-02 0.221D-02-0.796D-02 0.345D-02 0.171D-01 0.108D-01 Coeff-Com: 0.226D-01-0.157D+00-0.157D+00 0.127D+01 Coeff: 0.679D-04-0.245D-03 0.494D-03-0.509D-03-0.558D-03 0.342D-02 Coeff: -0.452D-02 0.221D-02-0.796D-02 0.345D-02 0.171D-01 0.108D-01 Coeff: 0.226D-01-0.157D+00-0.157D+00 0.127D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=6.49D-06 DE=-5.95D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.540959249240018 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.540959249240018 IErMin=17 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 9.93D-13 BMatP= 8.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-05-0.219D-04 0.712D-04-0.278D-03 0.698D-03-0.101D-02 Coeff-Com: 0.420D-03-0.631D-03 0.272D-02 0.466D-03-0.354D-02-0.171D-02 Coeff-Com: -0.607D-02 0.371D-01 0.223D-01-0.416D+00 0.137D+01 Coeff: 0.514D-05-0.219D-04 0.712D-04-0.278D-03 0.698D-03-0.101D-02 Coeff: 0.420D-03-0.631D-03 0.272D-02 0.466D-03-0.354D-02-0.171D-02 Coeff: -0.607D-02 0.371D-01 0.223D-01-0.416D+00 0.137D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=1.34D-06 DE=-6.17D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.540959249230014 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.540959249230014 IErMin=18 ErrMin= 5.82D-08 ErrMax= 5.82D-08 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 9.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-05-0.859D-05 0.194D-04-0.374D-04 0.752D-04-0.726D-04 Coeff-Com: -0.167D-04 0.451D-03-0.593D-03-0.364D-03 0.769D-03 0.552D-03 Coeff-Com: 0.893D-03-0.110D-01-0.257D-02 0.978D-01-0.567D+00 0.148D+01 Coeff: 0.228D-05-0.859D-05 0.194D-04-0.374D-04 0.752D-04-0.726D-04 Coeff: -0.167D-04 0.451D-03-0.593D-03-0.364D-03 0.769D-03 0.552D-03 Coeff: 0.893D-03-0.110D-01-0.257D-02 0.978D-01-0.567D+00 0.148D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=9.83D-07 DE=-1.00D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.540959249229559 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.540959249229559 IErMin=19 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 2.47D-14 BMatP= 1.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.94D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.95D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.95D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.95D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.233D-04 0.481D-04-0.533D-04 0.107D-04 0.137D-03 0.183D-03 Coeff-Com: -0.622D-03-0.409D-03-0.195D-03 0.335D-02 0.187D-02-0.373D-01 Coeff-Com: 0.236D+00-0.933D+00 0.173D+01 Coeff: -0.233D-04 0.481D-04-0.533D-04 0.107D-04 0.137D-03 0.183D-03 Coeff: -0.622D-03-0.409D-03-0.195D-03 0.335D-02 0.187D-02-0.373D-01 Coeff: 0.236D+00-0.933D+00 0.173D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=6.85D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.540959249229445 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.32D-09 at cycle 20 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.540959249229445 IErMin=16 ErrMin= 8.32D-09 ErrMax= 8.32D-09 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 2.47D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.43D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.145D-04-0.595D-04 0.164D-03-0.798D-04-0.213D-03 0.234D-03 Coeff-Com: -0.175D-05-0.960D-04-0.299D-03 0.168D-04 0.400D-02-0.251D-01 Coeff-Com: 0.171D+00-0.674D+00 0.152D+01 Coeff: 0.145D-04-0.595D-04 0.164D-03-0.798D-04-0.213D-03 0.234D-03 Coeff: -0.175D-05-0.960D-04-0.299D-03 0.168D-04 0.400D-02-0.251D-01 Coeff: 0.171D+00-0.674D+00 0.152D+01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=9.12D-09 MaxDP=2.66D-07 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=9.12D-09 MaxDP=2.66D-07 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.540959249229 A.U. after 21 cycles Convg = 0.9116D-08 -V/T = 1.0037 KE=-1.445544455423D+02 PE=-1.148032509830D+03 EE= 6.165808525976D+02 Leave Link 502 at Tue Nov 17 20:25:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:25:30 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:25:31 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 202.4997957362 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:25:31 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 1.808D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:25:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:25:31 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= -230.898816103946 Leave Link 401 at Tue Nov 17 20:25:32 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:25:34 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 -0.000913 CU -0.000890 UV -0.001039 TOTAL -230.558564 ITN= 1 MaxIt= 64 E= -230.5557210064 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5595180065 DE=-3.80D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5600818800 DE=-5.64D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5602023829 DE=-1.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5602297376 DE=-2.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5602330681 DE=-3.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5602303101 DE= 2.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5602267041 DE= 3.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5602236290 DE= 3.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5602213101 DE= 2.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5602196487 DE= 1.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5602184871 DE= 1.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5602176848 DE= 8.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5602171337 DE= 5.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5602167561 DE= 3.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5602164972 DE= 2.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5602163197 DE= 1.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5602161977 DE= 1.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5602161138 DE= 8.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5602160558 DE= 5.80D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5602160157 DE= 4.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5602159879 DE= 2.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5602159686 DE= 1.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5602159551 DE= 1.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5602159458 DE= 9.38D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5745860521 ( 1) 0.6090551 ( 4) 0.6049949 ( 6) 0.1917425 ( 3)-0.1731702 ( 2)-0.1534859 ( 20) 0.1509609 ( 13) 0.1161470 ( 47)-0.1096523 ( 31)-0.1072263 ( 9)-0.1071912 ( 5) 0.0952257 ( 22)-0.0823984 ( 64) 0.0818509 ( 37) 0.0802279 ( 7)-0.0699935 ( 24) 0.0654856 ( 137)-0.0583848 ( 58) 0.0581537 ( 21)-0.0569370 ( 101)-0.0525166 ( 36)-0.0502588 ( 113) 0.0495267 ( 71)-0.0461765 ( 17)-0.0458134 ( 70)-0.0456977 ( 43)-0.0439175 ( 69)-0.0430344 ( 106) 0.0420032 ( 30) 0.0380548 ( 73) 0.0378464 ( 23) 0.0365248 ( 67) 0.0361155 ( 41)-0.0336465 ( 78)-0.0330355 ( 76) 0.0317842 ( 32) 0.0312125 ( 45)-0.0311751 ( 26) 0.0306864 ( 19) 0.0305337 ( 105)-0.0284072 ( 48) 0.0266189 ( 57) 0.0261697 ( 66)-0.0257496 ( 62) 0.0252096 ( 33)-0.0232332 ( 14)-0.0225533 ( 99)-0.0221670 ( 107)-0.0215169 ( 166)-0.0214686 ( 42) 0.0213791 ( ( 2) EIGENVALUE -230.5602159392 ( 4) 0.6157482 ( 1)-0.5786324 ( 3) 0.1855863 ( 2) 0.1811372 ( 6) 0.1706464 ( 13)-0.1602714 ( 20) 0.1523687 ( 9) 0.1255679 ( 31) 0.1167946 ( 47)-0.1036760 ( 37) 0.0854702 ( 64)-0.0818241 ( 22)-0.0728644 ( 36) 0.0669187 ( 17) 0.0656383 ( 7)-0.0638137 ( 5) 0.0629235 ( 24) 0.0625359 ( 137)-0.0595361 ( 58) 0.0578038 ( 113) 0.0507146 ( 30)-0.0502704 ( 101) 0.0495301 ( 71)-0.0486215 ( 21)-0.0484694 ( 70)-0.0471274 ( 23)-0.0439951 ( 69) 0.0435967 ( 41) 0.0433230 ( 43) 0.0431766 ( 106) 0.0425273 ( 67)-0.0363607 ( 78) 0.0346057 ( 48)-0.0342437 ( 73)-0.0342153 ( 76) 0.0321707 ( 42)-0.0307760 ( 57)-0.0305952 ( 105) 0.0296836 ( 19) 0.0274268 ( 32) 0.0269172 ( 26) 0.0267753 ( 62)-0.0256331 ( 45)-0.0255875 ( 84) 0.0239668 ( 33) 0.0236495 ( 88) 0.0233382 ( 66)-0.0224068 ( 85) 0.0223677 ( 160) 0.0218351 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192338D+01 2 -0.281493D-02 0.137592D+01 3 -0.147364D-02 0.238502D+00 0.175268D+01 4 -0.606469D-02 0.971714D+00 -0.172766D-01 0.679835D+00 5 0.590390D-01 0.573619D-02 -0.338177D+00 0.154879D+00 0.183149D+00 6 0.923866D-03 -0.972046D-01 -0.452585D-02 -0.551838D-02 -0.340435D-02 6 6 0.850354D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192521D+01 2 0.281486D-02 0.140735D+01 3 0.147364D-02 -0.238502D+00 0.177455D+01 4 0.606468D-02 -0.971714D+00 0.172766D-01 0.644804D+00 5 -0.590391D-01 -0.573613D-02 0.338177D+00 -0.154879D+00 0.164328D+00 6 -0.923874D-03 0.972046D-01 0.452584D-02 0.551838D-02 0.340439D-02 6 6 0.837611D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192430D+01 2 -0.357612D-07 0.139163D+01 3 -0.256805D-08 0.424242D-07 0.176361D+01 4 -0.308276D-08 -0.401078D-07 -0.316455D-08 0.662319D+00 5 -0.431594D-07 0.286416D-07 0.135401D-07 -0.330165D-07 0.173738D+00 6 -0.424126D-08 -0.149897D-07 -0.532037D-08 0.592601D-09 0.191867D-07 6 6 0.843982D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 20:31:03 2009, MaxMem= 104857600 cpu: 328.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:31:03 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 Tue Nov 17 20:31:03 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= -0.0143701 Derivative Coupling -0.0001072221 0.0014140268 -0.0026350209 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001620903 -0.0001027849 0.0000331809 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0057946862 -0.0085634107 -0.0006786731 -0.0063370362 0.0079626419 -0.0068263847 -0.0135732837 0.0051223663 -0.0157514183 0.0083329369 -0.0473144159 0.0039256550 0.0016517178 0.0032120895 -0.0038350781 -0.0097485498 0.0176626271 0.0491960265 0.0027215882 0.0033172194 -0.0045641130 0.0367696249 0.0299465698 -0.0265841875 -0.0029398671 -0.0146277026 -0.0017718479 -0.0111373131 0.0019707734 0.0094918611 Unscaled Gradient Difference 0.0016941175 -0.0025308129 -0.0026071646 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002911545 -0.0018650055 -0.0005332148 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0362087200 -0.0746721868 -0.0470832580 0.0426409114 0.0328442052 0.0894776324 -0.0849151069 0.0505129655 -0.0390237748 -0.1097543335 0.0558147036 -0.0333276064 -0.0119221966 -0.0123774798 0.0076302567 0.0717799582 0.0401208538 0.0883654190 0.0115119953 0.0076898418 -0.0087336668 0.0359721717 -0.0873396481 -0.0463612581 0.0065300539 -0.0002212125 -0.0042212019 -0.0000374454 -0.0079762243 -0.0035821627 Gradient of iOther State 0.0023273034 -0.0025667481 0.0101029700 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006788397 0.0008086266 0.0013160315 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0043424462 0.0371608886 0.0237456563 -0.0050673850 -0.0218953409 -0.0282881831 0.0514253689 -0.0233451264 0.0342684478 0.0294432720 0.0123096475 0.0079143271 0.0033991802 0.0022276290 0.0005385452 -0.0245566918 -0.0176096194 -0.0805604567 -0.0075256036 -0.0065754708 0.0082197804 -0.0535426008 0.0017214218 0.0260700541 -0.0016255698 0.0159901867 0.0038281489 0.0107440123 0.0017739054 -0.0071553216 Gradient of iVec State. 0.0040214209 -0.0050975610 0.0074958054 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003876852 -0.0010563789 0.0007828168 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0318662738 -0.0375112982 -0.0233376018 0.0375735264 0.0109488643 0.0611894494 -0.0334897379 0.0271678391 -0.0047553270 -0.0803110616 0.0681243510 -0.0254132793 -0.0085230164 -0.0101498508 0.0081688020 0.0472232664 0.0225112344 0.0078049622 0.0039863917 0.0011143710 -0.0005138864 -0.0175704292 -0.0856182263 -0.0202912040 0.0049044841 0.0157689742 -0.0003930529 0.0107065669 -0.0062023189 -0.0107374843 The angle between DerCp and UGrDif has cos= 0.092 and it is: 1.478 rad or : 84.69 degrees. The length**2 of DerCp is:0.0093 and GrDif is:0.0740 But the length of DerCp is:0.0967 and GrDif is:0.2720 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.0967) and UGrDif(L=0.2720) is 84.69 degs Angle of Force (L=0.1833) and UGrDif(L=0.2720) is 29.05 degs Angle of Force (L=0.1833) and DerCp (L=0.0967) is 112.06 degs Projected Gradient of iVec State. 0.0028809796 -0.0022990023 0.0068058768 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004260540 0.0000062760 0.0011412699 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0044325302 0.0011518260 0.0051630426 0.0056916753 -0.0023928825 -0.0000606353 0.0071279330 0.0004282143 0.0056036131 -0.0052162428 -0.0076795584 -0.0013918631 0.0002861365 0.0003031575 0.0001051561 -0.0056428904 0.0131432823 -0.0038385873 -0.0007504821 -0.0007406411 0.0008973177 -0.0076904579 -0.0055004670 -0.0148576255 -0.0016976278 0.0031326190 0.0006680807 0.0010045003 0.0004471762 -0.0002356455 Projected Ivec Gradient: RMS= 0.00268 MAX= 0.01486 Leave Link 1003 at Tue Nov 17 20:32:24 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.085618226 RMS 0.016736141 Leave Link 716 at Tue Nov 17 20:32:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 20:32:25 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= 86.043782492 ECS= 2.175719017 EG= 0.228425904 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.447927412 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 119.7323492471 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:32:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:32:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:32:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:32:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.218014357454962 DIIS: error= 6.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218014357454962 IErMin= 1 ErrMin= 6.64D-03 ErrMax= 6.64D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.64D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-03 MaxDP=1.55D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213465729844032 Delta-E= -0.004548627611 Rises=F Damp=F DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213465729844032 IErMin= 2 ErrMin= 2.93D-03 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: -0.656D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D+00 0.164D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.88D-03 MaxDP=1.18D-02 DE=-4.55D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212133210624771 Delta-E= -0.001332519219 Rises=F Damp=F DIIS: error= 4.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212133210624771 IErMin= 3 ErrMin= 4.08D-04 ErrMax= 4.08D-04 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.281D+00-0.845D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.280D+00-0.842D+00 0.156D+01 Gap= 0.255 Goal= None Shift= 0.000 RMSDP=5.02D-04 MaxDP=2.45D-03 DE=-1.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212062108621353 Delta-E= -0.000071102003 Rises=F Damp=F DIIS: error= 7.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212062108621353 IErMin= 4 ErrMin= 7.29D-05 ErrMax= 7.29D-05 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 8.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.354D+00-0.786D+00 0.155D+01 Coeff: -0.113D+00 0.354D+00-0.786D+00 0.155D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=6.40D-04 DE=-7.11D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212058382589603 Delta-E= -0.000003726032 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212058382589603 IErMin= 5 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-01-0.825D-01 0.201D+00-0.593D+00 0.145D+01 Coeff: 0.259D-01-0.825D-01 0.201D+00-0.593D+00 0.145D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.22D-05 MaxDP=2.59D-04 DE=-3.73D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212057866101659 Delta-E= -0.000000516488 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212057866101659 IErMin= 6 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 4.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.244D-02-0.208D-01 0.196D+00-0.104D+01 0.186D+01 Coeff: -0.350D-03 0.244D-02-0.208D-01 0.196D+00-0.104D+01 0.186D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.49D-05 MaxDP=2.17D-04 DE=-5.16D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212057621927684 Delta-E= -0.000000244174 Rises=F Damp=F DIIS: error= 9.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212057621927684 IErMin= 7 ErrMin= 9.52D-06 ErrMax= 9.52D-06 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-04-0.100D-02 0.137D-01-0.149D+00 0.880D+00-0.208D+01 Coeff-Com: 0.233D+01 Coeff: 0.211D-04-0.100D-02 0.137D-01-0.149D+00 0.880D+00-0.208D+01 Coeff: 0.233D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=1.98D-04 DE=-2.44D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212057473924190 Delta-E= -0.000000148003 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212057473924190 IErMin= 8 ErrMin= 5.14D-06 ErrMax= 5.14D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-02-0.173D-01 0.303D-01 0.135D-01-0.472D+00 0.157D+01 Coeff-Com: -0.280D+01 0.267D+01 Coeff: 0.578D-02-0.173D-01 0.303D-01 0.135D-01-0.472D+00 0.157D+01 Coeff: -0.280D+01 0.267D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=1.87D-04 DE=-1.48D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212057385987279 Delta-E= -0.000000087937 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212057385987279 IErMin= 9 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.108D-02-0.127D-02-0.154D-01 0.134D+00-0.426D+00 Coeff-Com: 0.872D+00-0.139D+01 0.182D+01 Coeff: -0.335D-03 0.108D-02-0.127D-02-0.154D-01 0.134D+00-0.426D+00 Coeff: 0.872D+00-0.139D+01 0.182D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=9.35D-05 DE=-8.79D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212057364203773 Delta-E= -0.000000021784 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212057364203773 IErMin=10 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-03-0.126D-02 0.248D-02-0.691D-03-0.230D-01 0.737D-01 Coeff-Com: -0.130D+00 0.199D+00-0.758D+00 0.164D+01 Coeff: 0.414D-03-0.126D-02 0.248D-02-0.691D-03-0.230D-01 0.737D-01 Coeff: -0.130D+00 0.199D+00-0.758D+00 0.164D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.31D-06 MaxDP=4.64D-05 DE=-2.18D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212057360095812 Delta-E= -0.000000004108 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212057360095812 IErMin=11 ErrMin= 4.96D-07 ErrMax= 4.96D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-04-0.229D-03 0.432D-03-0.592D-03-0.249D-02 0.114D-01 Coeff-Com: -0.517D-02-0.441D-02 0.901D-01-0.504D+00 0.142D+01 Coeff: 0.760D-04-0.229D-03 0.432D-03-0.592D-03-0.249D-02 0.114D-01 Coeff: -0.517D-02-0.441D-02 0.901D-01-0.504D+00 0.142D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.36D-05 DE=-4.11D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212057359833651 Delta-E= -0.000000000262 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212057359833651 IErMin=12 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-04 0.137D-03-0.298D-03 0.411D-03 0.178D-02-0.978D-02 Coeff-Com: 0.152D-01-0.114D-01-0.870D-02 0.106D+00-0.523D+00 0.143D+01 Coeff: -0.426D-04 0.137D-03-0.298D-03 0.411D-03 0.178D-02-0.978D-02 Coeff: 0.152D-01-0.114D-01-0.870D-02 0.106D+00-0.523D+00 0.143D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=3.02D-06 DE=-2.62D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212057359818445 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212057359818445 IErMin=13 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.907D-05-0.307D-04 0.681D-04-0.554D-04-0.794D-03 0.368D-02 Coeff-Com: -0.616D-02 0.550D-02 0.174D-02-0.369D-01 0.176D+00-0.624D+00 Coeff-Com: 0.148D+01 Coeff: 0.907D-05-0.307D-04 0.681D-04-0.554D-04-0.794D-03 0.368D-02 Coeff: -0.616D-02 0.550D-02 0.174D-02-0.369D-01 0.176D+00-0.624D+00 Coeff: 0.148D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.99D-08 MaxDP=6.75D-07 DE=-1.52D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212057359817436 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.62D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.212057359817436 IErMin=14 ErrMin= 9.62D-09 ErrMax= 9.62D-09 EMaxC= 1.00D-01 BMatC= 9.63D-15 BMatP= 1.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.806D-05 0.260D-04-0.586D-04 0.967D-04 0.193D-03-0.147D-02 Coeff-Com: 0.278D-02-0.266D-02 0.708D-04 0.142D-01-0.710D-01 0.266D+00 Coeff-Com: -0.824D+00 0.162D+01 Coeff: -0.806D-05 0.260D-04-0.586D-04 0.967D-04 0.193D-03-0.147D-02 Coeff: 0.278D-02-0.266D-02 0.708D-04 0.142D-01-0.710D-01 0.266D+00 Coeff: -0.824D+00 0.162D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.07D-08 MaxDP=1.25D-07 DE=-1.01D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.212057359817294 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.212057359817294 IErMin=15 ErrMin= 3.06D-09 ErrMax= 3.06D-09 EMaxC= 1.00D-01 BMatC= 9.23D-16 BMatP= 9.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-05-0.650D-05 0.128D-04 0.875D-05-0.294D-03 0.109D-02 Coeff-Com: -0.182D-02 0.169D-02-0.762D-03-0.474D-02 0.276D-01-0.105D+00 Coeff-Com: 0.353D+00-0.923D+00 0.165D+01 Coeff: 0.200D-05-0.650D-05 0.128D-04 0.875D-05-0.294D-03 0.109D-02 Coeff: -0.182D-02 0.169D-02-0.762D-03-0.474D-02 0.276D-01-0.105D+00 Coeff: 0.353D+00-0.923D+00 0.165D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=4.29D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.54D-09 MaxDP=4.29D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212057359817 A.U. after 16 cycles Convg = 0.7542D-08 -V/T = 1.0043 KE=-4.944146412912D+01 PE=-1.692326468637D+02 EE= 9.915381910558D+01 Leave Link 502 at Tue Nov 17 20:32:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:32:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212057359817 ONIOM: gridpoint 2 method: high system: model energy: -230.560215939196 ONIOM: gridpoint 3 method: low system: real energy: 0.540959249229 ONIOM: extrapolated energy = -230.231314049784 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=0.0969) and UGrDif(L=0.2726) is 84.68 degs Angle of Force (L=0.1836) and UGrDif(L=0.2726) is 29.00 degs Angle of Force (L=0.1836) and DerCp (L=0.0969) is 112.16 degs Conical Intersection: SCoef= 0.10544076 EDif= -0.01437011 (' Scaled Projected Gradient of iVec State. ') 0.0022146903 -0.0018551398 0.0047232372 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002859135 -0.0001380431 0.0007854862 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0081299060 -0.0067975120 0.0004943032 0.0101754014 0.0010900068 0.0093627696 -0.0018607008 0.0057684988 0.0014510774 -0.0167751960 -0.0018995953 -0.0048986308 -0.0009677660 -0.0009952137 0.0009013228 0.0019069259 0.0174159077 0.0055952693 0.0004701232 0.0000781247 -0.0000344049 -0.0029671388 -0.0153532149 -0.0180072983 -0.0010154793 0.0030759197 0.0002187457 0.0009751476 -0.0003897388 -0.0005918775 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:32:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002214690 0.001855140 -0.004723237 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 0.000285914 0.000138043 -0.000785486 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.008129906 0.006797512 -0.000494303 32 6 -0.010175401 -0.001090007 -0.009362770 33 6 0.001860701 -0.005768499 -0.001451077 34 6 0.016775196 0.001899595 0.004898631 35 1 0.000967766 0.000995214 -0.000901323 36 6 -0.001906926 -0.017415908 -0.005595269 37 1 -0.000470123 -0.000078125 0.000034405 38 6 0.002967139 0.015353215 0.018007298 39 1 0.001015479 -0.003075920 -0.000218746 40 1 -0.000975148 0.000389739 0.000591878 ------------------------------------------------------------------- Cartesian Forces: Max 0.018007298 RMS 0.003658517 Leave Link 716 at Tue Nov 17 20:32:29 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018703054 RMS 0.001854767 Search for a local minimum. Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.00167 0.00507 0.00523 0.00541 0.00575 Eigenvalues --- 0.00814 0.00886 0.01077 0.01310 0.01586 Eigenvalues --- 0.01819 0.01987 0.02054 0.02147 0.02482 Eigenvalues --- 0.02835 0.03062 0.03147 0.03506 0.03571 Eigenvalues --- 0.03601 0.03769 0.03849 0.04381 0.04642 Eigenvalues --- 0.04740 0.04934 0.04942 0.04946 0.04992 Eigenvalues --- 0.05053 0.05173 0.05429 0.05668 0.06282 Eigenvalues --- 0.06899 0.07730 0.07760 0.08037 0.08124 Eigenvalues --- 0.08155 0.08292 0.08332 0.08653 0.08667 Eigenvalues --- 0.08702 0.08774 0.09502 0.10235 0.11771 Eigenvalues --- 0.11938 0.12061 0.12272 0.12361 0.12456 Eigenvalues --- 0.12490 0.12824 0.13812 0.15301 0.15981 Eigenvalues --- 0.16008 0.16048 0.16134 0.16728 0.17389 Eigenvalues --- 0.18613 0.20050 0.21641 0.21824 0.21914 Eigenvalues --- 0.21950 0.22063 0.23299 0.23834 0.29259 Eigenvalues --- 0.29935 0.30135 0.30265 0.30432 0.30580 Eigenvalues --- 0.30630 0.30680 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34925 0.36067 Eigenvalues --- 0.36482 0.36488 0.36494 0.37121 0.40036 Eigenvalues --- 0.42963 0.44976 1.25402 1.910911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 86.16 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.04295311 RMS(Int)= 0.00064143 Iteration 2 RMS(Cart)= 0.00102756 RMS(Int)= 0.00008311 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00008311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12392 -0.00001 0.00000 -0.00002 -0.00002 2.12390 R2 2.12590 0.00001 0.00000 0.00008 0.00008 2.12598 R3 2.86374 0.00027 0.00000 0.00092 0.00090 2.86464 R4 2.78229 0.00448 0.00000 0.00044 0.00042 2.78271 R5 2.12081 0.00000 0.00000 0.00002 0.00002 2.12082 R6 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R7 2.87807 -0.00013 0.00000 -0.00041 -0.00037 2.87770 R8 2.12102 0.00000 0.00000 0.00002 0.00002 2.12103 R9 2.11930 0.00000 0.00000 -0.00004 -0.00004 2.11927 R10 2.87765 -0.00032 0.00000 -0.00097 -0.00099 2.87666 R11 2.12538 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87892 -0.00021 0.00000 -0.00043 -0.00039 2.87853 R14 2.11936 0.00000 0.00000 0.00001 0.00001 2.11936 R15 2.12004 0.00001 0.00000 0.00002 0.00002 2.12006 R16 2.89500 -0.00037 0.00000 -0.00030 -0.00031 2.89470 R17 2.11915 0.00000 0.00000 -0.00001 -0.00001 2.11914 R18 2.12005 -0.00001 0.00000 -0.00002 -0.00002 2.12003 R19 2.88726 -0.00033 0.00000 -0.00002 0.00002 2.88728 R20 2.12535 0.00000 0.00000 0.00001 0.00001 2.12536 R21 2.11983 0.00001 0.00000 0.00000 0.00000 2.11983 R22 2.88311 -0.00029 0.00000 -0.00051 -0.00053 2.88258 R23 2.11974 0.00000 0.00000 0.00003 0.00003 2.11977 R24 2.12095 -0.00001 0.00000 -0.00001 -0.00001 2.12094 R25 2.89076 -0.00032 0.00000 0.00019 0.00024 2.89100 R26 2.12062 0.00000 0.00000 -0.00002 -0.00002 2.12060 R27 2.12128 0.00000 0.00000 0.00001 0.00001 2.12129 R28 2.87243 0.00012 0.00000 0.00084 0.00083 2.87327 R29 2.12512 -0.00001 0.00000 -0.00006 -0.00006 2.12506 R30 2.12412 0.00001 0.00000 0.00004 0.00004 2.12416 R31 2.80534 0.00003 0.00000 0.00116 0.00113 2.80647 R32 2.63226 0.00071 0.00000 0.00072 0.00077 2.63303 R33 2.65129 -0.00800 0.00000 -0.00560 -0.00558 2.64571 R34 2.81570 -0.01516 0.00000 -0.00950 -0.00953 2.80617 R35 2.02977 0.00009 0.00000 -0.00010 -0.00010 2.02967 R36 2.78359 -0.00456 0.00000 -0.00010 -0.00011 2.78348 R37 2.02951 -0.00005 0.00000 -0.00014 -0.00014 2.02938 R38 2.72481 0.00682 0.00000 0.00208 0.00205 2.72686 R39 2.03413 0.00032 0.00000 0.00049 0.00049 2.03462 R40 2.79670 -0.01870 0.00000 -0.01317 -0.01320 2.78350 R41 2.03403 0.00036 0.00000 0.00060 0.00060 2.03464 A1 1.90650 0.00015 0.00000 -0.00113 -0.00117 1.90534 A2 1.89487 -0.00041 0.00000 -0.00307 -0.00300 1.89186 A3 1.93987 -0.00050 0.00000 -0.00080 -0.00058 1.93929 A4 2.03030 -0.00016 0.00000 0.00645 0.00656 2.03686 A5 1.61723 -0.00042 0.00000 0.00354 0.00360 1.62082 A6 2.05982 0.00131 0.00000 -0.00400 -0.00443 2.05539 A7 1.85025 -0.00001 0.00000 -0.00407 -0.00411 1.84614 A8 1.96952 -0.00029 0.00000 0.00297 0.00315 1.97267 A9 1.89304 0.00051 0.00000 0.00127 0.00101 1.89405 A10 1.88430 0.00008 0.00000 -0.00063 -0.00067 1.88364 A11 1.87227 -0.00016 0.00000 -0.00229 -0.00213 1.87014 A12 1.98701 -0.00013 0.00000 0.00200 0.00197 1.98898 A13 1.89164 0.00008 0.00000 0.00003 -0.00004 1.89161 A14 1.92796 0.00019 0.00000 -0.00088 -0.00093 1.92703 A15 1.94022 -0.00048 0.00000 -0.00023 -0.00003 1.94019 A16 1.88162 -0.00008 0.00000 0.00122 0.00126 1.88288 A17 1.87010 0.00024 0.00000 -0.00187 -0.00202 1.86809 A18 1.94950 0.00005 0.00000 0.00169 0.00172 1.95122 A19 1.89060 -0.00015 0.00000 -0.00053 -0.00053 1.89007 A20 1.90977 -0.00012 0.00000 0.00166 0.00179 1.91157 A21 1.98945 0.00045 0.00000 -0.00172 -0.00193 1.98752 A22 1.85458 0.00007 0.00000 -0.00071 -0.00075 1.85384 A23 1.90934 -0.00017 0.00000 0.00134 0.00139 1.91073 A24 1.90527 -0.00011 0.00000 0.00002 0.00010 1.90537 A25 1.86725 0.00037 0.00000 -0.00108 -0.00109 1.86616 A26 1.94186 0.00033 0.00000 0.00018 0.00016 1.94202 A27 1.99486 -0.00116 0.00000 0.00132 0.00137 1.99622 A28 1.85657 -0.00018 0.00000 -0.00031 -0.00030 1.85627 A29 1.88731 0.00035 0.00000 0.00101 0.00107 1.88838 A30 1.90961 0.00036 0.00000 -0.00119 -0.00127 1.90833 A31 1.88027 0.00031 0.00000 0.00015 0.00025 1.88052 A32 1.91971 -0.00002 0.00000 0.00034 0.00043 1.92014 A33 1.98918 -0.00046 0.00000 -0.00031 -0.00061 1.98857 A34 1.84833 -0.00007 0.00000 -0.00103 -0.00108 1.84725 A35 1.87338 0.00015 0.00000 -0.00033 -0.00024 1.87314 A36 1.94569 0.00013 0.00000 0.00107 0.00115 1.94685 A37 1.90907 0.00007 0.00000 -0.00002 -0.00010 1.90897 A38 1.89055 0.00003 0.00000 -0.00090 -0.00091 1.88964 A39 2.00491 -0.00015 0.00000 0.00125 0.00143 2.00634 A40 1.86385 -0.00003 0.00000 0.00013 0.00015 1.86400 A41 1.89790 -0.00014 0.00000 -0.00049 -0.00055 1.89735 A42 1.89247 0.00023 0.00000 -0.00004 -0.00009 1.89238 A43 1.93172 0.00026 0.00000 0.00171 0.00175 1.93347 A44 1.88155 -0.00001 0.00000 -0.00154 -0.00154 1.88001 A45 1.95646 -0.00043 0.00000 -0.00120 -0.00128 1.95517 A46 1.86912 -0.00006 0.00000 0.00014 0.00012 1.86924 A47 1.92158 0.00011 0.00000 0.00052 0.00058 1.92216 A48 1.90062 0.00015 0.00000 0.00038 0.00036 1.90098 A49 1.87502 -0.00004 0.00000 -0.00406 -0.00397 1.87105 A50 1.97244 -0.00011 0.00000 0.00408 0.00415 1.97659 A51 1.91644 0.00025 0.00000 -0.00023 -0.00054 1.91590 A52 1.88020 0.00004 0.00000 -0.00069 -0.00073 1.87948 A53 1.86234 -0.00021 0.00000 -0.00434 -0.00429 1.85804 A54 1.95204 0.00005 0.00000 0.00434 0.00445 1.95649 A55 1.94931 -0.00043 0.00000 0.00053 0.00068 1.94998 A56 1.91430 0.00002 0.00000 -0.00055 -0.00050 1.91380 A57 1.79430 0.00074 0.00000 0.00088 0.00052 1.79482 A58 1.89585 0.00011 0.00000 -0.00103 -0.00108 1.89477 A59 1.99032 -0.00023 0.00000 0.00308 0.00317 1.99349 A60 1.91761 -0.00020 0.00000 -0.00297 -0.00285 1.91476 A61 2.15810 -0.00119 0.00000 0.00126 0.00113 2.15923 A62 2.14809 -0.00011 0.00000 -0.00111 -0.00109 2.14699 A63 1.97662 0.00130 0.00000 0.00027 0.00026 1.97689 A64 2.02936 -0.00222 0.00000 -0.00177 -0.00179 2.02757 A65 2.15544 0.00113 0.00000 0.00204 0.00205 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0.00000 0.00704 0.00698 -2.52035 D44 -0.52042 0.00002 0.00000 0.00608 0.00606 -0.51436 D45 1.67921 -0.00018 0.00000 0.00754 0.00748 1.68669 D46 -0.45001 -0.00008 0.00000 0.00721 0.00721 -0.44281 D47 1.55689 0.00000 0.00000 0.00625 0.00629 1.56319 D48 -2.52667 -0.00020 0.00000 0.00771 0.00772 -2.51895 D49 1.56520 0.00009 0.00000 0.00677 0.00676 1.57196 D50 -2.71108 0.00017 0.00000 0.00580 0.00584 -2.70523 D51 -0.51145 -0.00003 0.00000 0.00727 0.00727 -0.50418 D52 -0.62188 0.00023 0.00000 0.00491 0.00493 -0.61695 D53 1.40348 0.00025 0.00000 0.00455 0.00455 1.40803 D54 -2.76137 0.00048 0.00000 0.00467 0.00471 -2.75665 D55 -2.70244 0.00002 0.00000 0.00513 0.00515 -2.69729 D56 -0.67709 0.00004 0.00000 0.00478 0.00477 -0.67231 D57 1.44125 0.00026 0.00000 0.00489 0.00494 1.44619 D58 1.56402 -0.00006 0.00000 0.00599 0.00597 1.56999 D59 -2.69380 -0.00004 0.00000 0.00564 0.00559 -2.68821 D60 -0.57546 0.00018 0.00000 0.00575 0.00576 -0.56971 D61 -1.10853 -0.00008 0.00000 0.00933 0.00928 -1.09925 D62 0.93036 -0.00002 0.00000 0.00953 0.00949 0.93985 D63 3.02190 -0.00010 0.00000 0.00827 0.00816 3.03007 D64 3.02916 0.00005 0.00000 0.00885 0.00884 3.03800 D65 -1.21513 0.00011 0.00000 0.00905 0.00905 -1.20608 D66 0.87642 0.00003 0.00000 0.00778 0.00772 0.88414 D67 1.00876 0.00003 0.00000 0.00898 0.00900 1.01776 D68 3.04766 0.00009 0.00000 0.00918 0.00921 3.05687 D69 -1.14398 0.00001 0.00000 0.00792 0.00788 -1.13610 D70 0.67716 0.00017 0.00000 0.01812 0.01814 0.69530 D71 2.74871 0.00013 0.00000 0.01701 0.01708 2.76579 D72 -1.34174 0.00031 0.00000 0.02561 0.02567 -1.31608 D73 -1.48128 0.00006 0.00000 0.01639 0.01637 -1.46492 D74 0.59027 0.00002 0.00000 0.01528 0.01530 0.60558 D75 2.78300 0.00020 0.00000 0.02388 0.02389 2.80689 D76 2.75753 -0.00001 0.00000 0.01570 0.01567 2.77320 D77 -1.45410 -0.00005 0.00000 0.01460 0.01461 -1.43949 D78 0.73863 0.00013 0.00000 0.02319 0.02319 0.76182 D79 2.55727 0.00000 0.00000 -0.04480 -0.04481 2.51245 D80 -1.62313 -0.00013 0.00000 -0.04612 -0.04606 -1.66919 D81 0.41612 0.00004 0.00000 -0.04932 -0.04929 0.36683 D82 0.53035 0.00003 0.00000 -0.03752 -0.03753 0.49282 D83 2.63314 -0.00009 0.00000 -0.03884 -0.03878 2.59436 D84 -1.61080 0.00008 0.00000 -0.04204 -0.04200 -1.65280 D85 -1.52159 0.00008 0.00000 -0.03642 -0.03646 -1.55805 D86 0.58120 -0.00004 0.00000 -0.03773 -0.03771 0.54349 D87 2.62045 0.00013 0.00000 -0.04093 -0.04094 2.57951 D88 1.14982 -0.00035 0.00000 -0.00220 -0.00216 1.14765 D89 -1.96022 -0.00036 0.00000 -0.01989 -0.01979 -1.98001 D90 -0.96353 -0.00020 0.00000 -0.00507 -0.00503 -0.96856 D91 2.20962 -0.00021 0.00000 -0.02276 -0.02266 2.18696 D92 -3.09648 -0.00003 0.00000 -0.00367 -0.00372 -3.10020 D93 0.07667 -0.00003 0.00000 -0.02136 -0.02135 0.05533 D94 3.05383 0.00165 0.00000 -0.01884 -0.01872 3.03511 D95 -0.08553 0.00085 0.00000 -0.02014 -0.02010 -0.10563 D96 -0.11654 0.00164 0.00000 -0.00273 -0.00266 -0.11920 D97 3.02728 0.00084 0.00000 -0.00404 -0.00403 3.02325 D98 -3.02499 0.00103 0.00000 0.00990 0.00978 -3.01521 D99 0.16530 0.00087 0.00000 0.00420 0.00415 0.16945 D100 0.14519 0.00106 0.00000 -0.00614 -0.00620 0.13900 D101 -2.94770 0.00090 0.00000 -0.01184 -0.01183 -2.95953 D102 -0.74285 0.00120 0.00000 0.00794 0.00797 -0.73488 D103 2.38055 0.00190 0.00000 0.01388 0.01379 2.39434 D104 2.39659 0.00197 0.00000 0.00921 0.00930 2.40588 D105 -0.76319 0.00267 0.00000 0.01514 0.01512 -0.74807 D106 0.65392 0.00164 0.00000 0.01698 0.01702 0.67094 D107 -2.45748 0.00039 0.00000 0.01122 0.01130 -2.44618 D108 -2.53483 0.00181 0.00000 0.02263 0.02258 -2.51224 D109 0.63695 0.00056 0.00000 0.01686 0.01687 0.65382 D110 -2.80550 -0.00052 0.00000 -0.00067 -0.00087 -2.80636 D111 1.23903 0.00146 0.00000 -0.00128 -0.00137 1.23765 D112 0.35439 -0.00119 0.00000 -0.00659 -0.00669 0.34770 D113 -1.88427 0.00079 0.00000 -0.00719 -0.00720 -1.89147 D114 2.81803 0.00095 0.00000 -0.01945 -0.01933 2.79870 D115 -1.20771 -0.00051 0.00000 -0.00869 -0.00863 -1.21635 D116 -0.35381 0.00221 0.00000 -0.01368 -0.01361 -0.36742 D117 1.90363 0.00075 0.00000 -0.00292 -0.00291 1.90072 Item Value Threshold Converged? Maximum Force 0.018703 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.222959 0.001800 NO RMS Displacement 0.043033 0.001200 NO Predicted change in Energy=-3.769739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:32:30 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 -0.525107 1.788524 1.867442 2 1 0 -0.964438 0.761599 1.992365 3 1 0 -1.044723 2.500179 2.566886 4 6 0 -0.548635 2.142885 0.393728 5 1 0 -0.704639 3.253397 0.349382 6 1 0 -1.391813 1.653134 -0.162170 7 6 0 0.827125 1.858845 -0.194116 8 1 0 1.189751 0.877316 0.211954 9 1 0 0.764373 1.767715 -1.310112 10 6 0 1.835516 2.917095 0.230780 11 1 0 1.711688 3.100120 1.333557 12 1 0 1.596053 3.888425 -0.276850 13 6 0 3.282640 2.542847 -0.062595 14 1 0 3.486901 2.837046 -1.125387 15 1 0 3.435174 1.432760 -0.007176 16 6 0 4.310339 3.241446 0.833076 17 1 0 5.219567 3.450907 0.211004 18 1 0 3.921547 4.243586 1.154256 19 6 0 4.760561 2.404528 2.029440 20 1 0 3.893545 1.795000 2.405853 21 1 0 5.539091 1.677793 1.677153 22 6 0 5.338527 3.203847 3.193003 23 1 0 6.271888 3.742282 2.881216 24 1 0 4.585621 3.986121 3.477356 25 6 0 5.621286 2.321774 4.410556 26 1 0 6.042470 1.354228 4.028810 27 1 0 6.373459 2.766776 5.115043 28 6 0 4.316133 1.977154 5.110293 29 1 0 4.329850 0.932286 5.525787 30 1 0 4.139255 2.696223 5.955962 31 6 0 3.303460 2.196444 4.046341 32 6 0 3.223498 1.430637 2.885076 33 6 0 2.340345 3.210751 4.107338 34 6 0 2.062336 1.702143 2.000148 35 1 0 3.943040 0.679490 2.617441 36 6 0 1.310619 3.187658 3.054375 37 1 0 2.349416 3.994839 4.841085 38 6 0 0.757468 1.907164 2.581109 39 1 0 2.202707 1.755620 0.934002 40 1 0 0.977938 4.111896 2.613518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123918 0.000000 3 H 1.125022 1.832806 0.000000 4 C 1.515902 2.153250 2.257515 0.000000 5 H 2.117212 2.995988 2.366499 1.122292 0.000000 6 H 2.211071 2.370550 2.878490 1.122421 1.815140 7 C 2.466474 3.032218 3.396800 1.522811 2.141603 8 H 2.551799 2.797103 3.629361 2.157937 3.041933 9 H 3.429291 3.861012 4.340558 2.183532 2.668177 10 C 3.086240 3.948302 3.731888 2.511997 2.565064 11 H 2.647370 3.614465 3.078771 2.628428 2.613566 12 H 3.675172 4.634921 4.121621 2.845394 2.467511 13 C 4.335088 5.043152 5.063799 3.879029 4.070995 14 H 5.113964 5.817411 5.855080 4.367507 4.462880 15 H 4.395974 4.879058 5.275856 4.066416 4.536508 16 C 5.153876 5.942800 5.677346 5.000949 5.038264 17 H 6.205528 6.974778 6.759836 5.917470 5.929112 18 H 5.129200 6.058011 5.449663 4.997386 4.798946 19 C 5.323908 5.956191 5.830894 5.561616 5.780275 20 H 4.451338 4.983862 4.990961 4.889032 5.243976 21 H 6.068193 6.575307 6.694367 6.238902 6.574927 22 C 6.175958 6.865382 6.452368 6.604563 6.678958 23 H 7.144512 7.876480 7.427948 7.434057 7.437816 24 H 5.791442 6.588315 5.893874 6.266328 6.189342 25 C 6.673076 7.187041 6.918571 7.364430 7.574852 26 H 6.927713 7.320866 7.326577 7.568254 7.916345 27 H 7.687269 8.222930 7.848159 8.402109 8.546800 28 C 5.830032 6.251678 5.956614 6.777863 7.035852 29 H 6.138994 6.367393 6.332410 7.183537 7.584774 30 H 6.268667 6.745409 6.196604 7.295268 7.430174 31 C 4.424018 4.948995 4.603015 5.308775 5.554234 32 C 3.900731 4.333977 4.411675 4.576363 5.018212 33 C 3.905212 4.625261 3.786369 4.824670 4.836939 34 C 2.592283 3.169549 3.257586 3.097096 3.575970 35 H 4.664418 4.947808 5.309920 5.221262 5.776678 36 C 2.595434 3.491348 2.501581 3.409900 3.373807 37 H 4.687564 5.436052 4.350421 5.622047 5.482005 38 C 1.472547 2.150325 1.897303 2.558536 2.988428 39 H 2.883290 3.484109 3.710320 2.830504 3.322314 40 H 2.865979 3.922135 2.586690 3.336899 2.948626 6 7 8 9 10 6 H 0.000000 7 C 2.228682 0.000000 8 H 2.721458 1.122403 0.000000 9 H 2.445411 1.121468 1.813957 0.000000 10 C 3.488217 1.522262 2.139641 2.200629 0.000000 11 H 3.736667 2.158008 2.543868 3.108326 1.124699 12 H 3.733231 2.171932 3.077464 2.501346 1.121834 13 C 4.759413 2.552393 2.688783 2.915269 1.523252 14 H 5.111876 2.983044 3.302411 2.930827 2.138379 15 H 4.834500 2.649229 2.323459 2.990487 2.195172 16 C 6.002315 3.885806 3.963959 4.397614 2.567628 17 H 6.861602 4.689597 4.781504 4.999567 3.425951 18 H 6.056006 4.132861 4.436486 4.708586 2.638922 19 C 6.574151 4.551251 4.287927 5.246680 3.471857 20 H 5.877914 4.020801 3.600811 4.858071 3.197737 21 H 7.170854 5.073170 4.658791 5.632918 4.164653 22 C 7.678501 5.799513 5.613532 6.577492 4.596529 23 H 8.506412 6.530730 6.415692 7.197142 5.233272 24 H 7.376903 5.668448 5.644418 6.514838 4.387044 25 C 8.398837 6.663429 6.273215 7.524800 5.670713 26 H 8.539452 6.729604 6.192312 7.518867 5.879290 27 H 9.454556 7.731321 7.381136 8.587350 6.668699 28 C 7.777179 6.350112 5.914189 7.340331 5.553971 29 H 8.099995 6.770885 6.172525 7.755004 6.180475 30 H 8.313380 7.035258 6.708325 8.065220 6.175250 31 C 6.328693 4.922163 4.572788 5.943262 4.151230 32 C 5.535008 3.925224 3.404097 4.874476 3.343851 33 C 5.880805 4.756047 4.684315 5.823642 3.920305 34 C 4.075434 2.522914 2.153922 3.556238 2.158291 35 H 6.093840 4.359433 3.661435 5.168542 3.891618 36 C 4.472591 3.542909 3.664921 4.622052 2.884686 37 H 6.671801 5.677418 5.700230 6.731245 4.762409 38 C 3.494212 2.776519 2.619227 3.893725 2.776004 39 H 3.759344 1.782002 1.522778 2.665520 1.406547 40 H 4.400645 3.603025 4.034214 4.575551 2.800078 11 12 13 14 15 11 H 0.000000 12 H 1.796721 0.000000 13 C 2.174324 2.168193 0.000000 14 H 3.044173 2.323944 1.121517 0.000000 15 H 2.747373 3.079834 1.121887 1.795854 0.000000 16 C 2.650178 3.002976 1.531807 2.162675 2.177908 17 H 3.699782 3.682292 2.156644 2.272641 2.702698 18 H 2.494622 2.753566 2.186651 2.713676 3.079971 19 C 3.203706 4.187485 2.565150 3.429608 2.617019 20 H 2.759286 4.105824 2.650607 3.704170 2.482747 21 H 4.097571 4.924690 2.977686 3.661910 2.706191 22 C 4.077040 5.149236 3.906726 4.712913 4.123184 23 H 4.858296 5.644304 4.363516 4.962708 4.660863 24 H 3.693287 4.800117 4.038819 4.869579 4.470475 25 C 5.035743 6.374062 5.052447 5.955482 5.008571 26 H 5.391494 6.688160 5.076325 5.940996 4.805554 27 H 6.011894 7.290694 6.034173 6.876054 6.053944 28 C 4.723126 6.330332 5.305364 6.349074 5.221201 29 H 5.397135 7.062790 5.909363 6.969705 5.627131 30 H 5.236682 6.836459 6.081147 7.112728 6.136048 31 C 3.272548 4.946516 4.123565 5.214479 4.126932 32 C 2.734950 4.322855 3.151075 4.258072 2.899988 33 C 2.846280 4.498257 4.326935 5.369884 4.614015 34 C 1.587966 3.190920 2.539850 3.617507 2.446754 35 H 3.533658 4.917574 3.330289 4.344177 2.777402 36 C 1.769105 3.416081 3.744349 4.725414 4.119041 37 H 3.675591 5.174180 5.198583 6.183295 5.590058 38 C 1.972325 3.577226 3.710763 4.696019 3.754250 39 H 1.486076 2.526469 1.667089 2.657013 1.583992 40 H 1.788961 2.964158 3.864603 4.679695 4.481498 16 17 18 19 20 16 C 0.000000 17 H 1.121402 0.000000 18 H 1.121873 1.789670 0.000000 19 C 1.527880 2.147627 2.202731 0.000000 20 H 2.177052 3.052495 2.750064 1.124691 0.000000 21 H 2.160395 2.322848 3.077850 1.121765 1.803486 22 C 2.574459 2.994579 2.691724 1.525396 2.166202 23 H 2.879824 2.884842 2.959358 2.190711 3.110369 24 H 2.760895 3.370074 2.429831 2.151395 2.535370 25 C 3.919534 4.367214 4.145596 2.533261 2.698410 26 H 4.095680 4.432706 4.594537 2.596903 2.728764 27 H 4.776716 5.084201 4.886786 3.500516 3.799215 28 C 4.460163 5.195303 4.576313 3.141946 2.743311 29 H 5.230119 5.948274 5.499246 3.818043 3.266286 30 H 5.154658 5.894164 5.049565 3.986062 3.670947 31 C 3.525750 4.467097 3.596801 2.496865 1.789011 32 C 2.944649 3.900825 3.375750 2.010756 0.900765 33 C 3.821337 4.850671 3.505374 3.290153 2.704040 34 C 2.963955 4.028315 3.260541 2.788301 1.877910 35 H 3.143643 3.886028 3.852811 1.997459 1.136478 36 C 3.733013 4.840860 3.397408 3.683190 3.005259 37 H 4.525147 5.474603 4.015741 4.030888 3.626842 38 C 4.178376 5.283074 4.184038 4.071421 3.142972 39 H 2.580693 3.535274 3.031978 2.857216 2.242059 40 H 3.877184 4.919390 3.288103 4.191002 3.729866 21 22 23 24 25 21 H 0.000000 22 C 2.160293 0.000000 23 H 2.499774 1.121733 0.000000 24 H 3.078670 1.122353 1.805086 0.000000 25 C 2.809440 1.529850 2.186323 2.171063 0.000000 26 H 2.426598 2.148303 2.659400 3.058328 1.122172 27 H 3.701505 2.226287 2.439654 2.713887 1.122539 28 C 3.656732 2.495209 3.451005 2.602893 1.520467 29 H 4.102442 3.408710 4.319878 3.686108 2.200506 30 H 4.615728 3.054485 3.885412 2.829587 2.173686 31 C 3.298499 2.425808 3.543825 2.273901 2.349612 32 C 2.623382 2.777128 3.825754 2.955786 2.978355 33 C 4.299737 3.134510 4.152461 2.457507 3.412741 34 C 3.491811 3.796241 4.760124 3.710211 4.342826 35 H 2.104312 2.941264 3.856657 3.476517 2.954465 36 C 4.696425 4.030325 4.995175 3.397366 4.601177 37 H 5.055016 3.503802 4.392113 2.619245 3.699951 38 C 4.871722 4.800198 5.819498 4.447480 5.213013 39 H 3.419034 4.127204 4.929168 4.137882 4.908527 40 H 5.254118 4.491669 5.313585 3.711794 5.290990 26 27 28 29 30 26 H 0.000000 27 H 1.812387 0.000000 28 C 2.130231 2.203660 0.000000 29 H 2.313448 2.776761 1.124532 0.000000 30 H 3.022763 2.388261 1.124056 1.825610 0.000000 31 C 2.865626 3.300347 1.485122 2.200075 2.143591 32 C 3.043119 4.084149 2.538528 2.906153 3.445382 33 C 4.142292 4.180741 2.536025 3.340888 2.630252 34 C 4.480847 5.424186 3.850745 4.261975 4.577145 35 H 2.618175 4.062230 2.835038 2.944827 3.905309 36 C 5.167341 5.482321 3.837347 4.506699 4.081898 37 H 4.612079 4.216173 2.830460 3.710818 2.476465 38 C 5.507525 6.220861 4.366437 4.731113 4.842389 39 H 4.948003 5.991553 4.685836 5.127096 5.463976 40 H 5.937784 6.097428 4.683435 5.461369 4.813521 31 32 33 34 35 31 C 0.000000 32 C 1.393338 0.000000 33 C 1.400047 2.332958 0.000000 34 C 2.443692 1.484962 2.606422 0.000000 35 H 2.179901 1.074054 3.345999 2.227986 0.000000 36 C 2.436785 2.602862 1.472956 1.970591 3.662166 37 H 2.185416 3.341425 1.073899 3.661938 4.298345 38 C 2.951723 2.529977 2.556211 1.442993 3.414144 39 H 3.330562 2.225830 3.493768 1.076676 2.649677 40 H 3.336165 3.507911 2.213530 2.712758 4.535776 36 37 38 39 40 36 C 0.000000 37 H 2.218777 0.000000 38 C 1.472964 3.464127 0.000000 39 H 2.709711 4.505654 2.196507 0.000000 40 H 1.076684 2.618532 2.215965 3.142112 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0446051 0.4420496 0.3493032 Leave Link 202 at Tue Nov 17 20:32:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:32:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 582.359942383 ECS= 6.992659354 EG= 0.819829869 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 590.172431606 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.6122831149 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:32:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 20:32:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:32:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:32:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.648572819723199 DIIS: error= 7.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.648572819723199 IErMin= 1 ErrMin= 7.00D-03 ErrMax= 7.00D-03 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.11D-03 MaxDP=1.38D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.639154217645341 Delta-E= -0.009418602078 Rises=F Damp=F DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.639154217645341 IErMin= 2 ErrMin= 2.93D-03 ErrMax= 2.93D-03 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: -0.519D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.504D+00 0.150D+01 Gap= 0.224 Goal= None Shift= 0.000 RMSDP=7.64D-04 MaxDP=9.72D-03 DE=-9.42D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.636947655762015 Delta-E= -0.002206561883 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.636947655762015 IErMin= 3 ErrMin= 5.05D-04 ErrMax= 5.05D-04 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 4.00D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: 0.212D+00-0.766D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.211D+00-0.762D+00 0.155D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=3.05D-03 DE=-2.21D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.636795100845461 Delta-E= -0.000152554917 Rises=F Damp=F DIIS: error= 9.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.636795100845461 IErMin= 4 ErrMin= 9.46D-05 ErrMax= 9.46D-05 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 1.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-01 0.324D+00-0.788D+00 0.155D+01 Coeff: -0.861D-01 0.324D+00-0.788D+00 0.155D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.61D-05 MaxDP=6.90D-04 DE=-1.53D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.636784098942826 Delta-E= -0.000011001903 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.636784098942826 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.861D-03 0.324D-01-0.417D+00 0.138D+01 Coeff: -0.103D-02 0.861D-03 0.324D-01-0.417D+00 0.138D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=3.39D-04 DE=-1.10D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.636782413938818 Delta-E= -0.000001685004 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.636782413938818 IErMin= 6 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-01-0.478D-01 0.102D+00-0.467D-01-0.592D+00 0.157D+01 Coeff: 0.130D-01-0.478D-01 0.102D+00-0.467D-01-0.592D+00 0.157D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.95D-04 DE=-1.69D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.636782052657054 Delta-E= -0.000000361282 Rises=F Damp=F DIIS: error= 5.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.636782052657054 IErMin= 7 ErrMin= 5.18D-06 ErrMax= 5.18D-06 EMaxC= 1.00D-01 BMatC= 4.43D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.656D-02 0.244D-01-0.549D-01 0.613D-01 0.187D+00-0.940D+00 Coeff-Com: 0.173D+01 Coeff: -0.656D-02 0.244D-01-0.549D-01 0.613D-01 0.187D+00-0.940D+00 Coeff: 0.173D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.95D-06 MaxDP=1.06D-04 DE=-3.61D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.636781984989398 Delta-E= -0.000000067668 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.636781984989398 IErMin= 8 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 6.47D-10 BMatP= 4.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-02-0.498D-02 0.115D-01-0.186D-01-0.108D-01 0.172D+00 Coeff-Com: -0.660D+00 0.151D+01 Coeff: 0.134D-02-0.498D-02 0.115D-01-0.186D-01-0.108D-01 0.172D+00 Coeff: -0.660D+00 0.151D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=3.76D-05 DE=-6.77D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.636781976150019 Delta-E= -0.000000008839 Rises=F Damp=F DIIS: error= 7.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.636781976150019 IErMin= 9 ErrMin= 7.55D-07 ErrMax= 7.55D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 6.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.395D-03-0.966D-03 0.249D-02-0.458D-02 0.264D-02 Coeff-Com: 0.862D-01-0.570D+00 0.148D+01 Coeff: -0.105D-03 0.395D-03-0.966D-03 0.249D-02-0.458D-02 0.264D-02 Coeff: 0.862D-01-0.570D+00 0.148D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=1.76D-05 DE=-8.84D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.636781974736550 Delta-E= -0.000000001413 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.636781974736550 IErMin=10 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.429D-03-0.981D-03 0.138D-02 0.129D-02-0.121D-01 Coeff-Com: 0.163D-01 0.651D-01-0.598D+00 0.153D+01 Coeff: -0.115D-03 0.429D-03-0.981D-03 0.138D-02 0.129D-02-0.121D-01 Coeff: 0.163D-01 0.651D-01-0.598D+00 0.153D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.97D-07 MaxDP=1.10D-05 DE=-1.41D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.636781974301471 Delta-E= -0.000000000435 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.636781974301471 IErMin=11 ErrMin= 3.73D-07 ErrMax= 3.73D-07 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.755D-04 0.119D-03 0.505D-03-0.339D-02 0.840D-02 Coeff-Com: -0.801D-02-0.236D-02 0.144D+00-0.815D+00 0.168D+01 Coeff: 0.216D-04-0.755D-04 0.119D-03 0.505D-03-0.339D-02 0.840D-02 Coeff: -0.801D-02-0.236D-02 0.144D+00-0.815D+00 0.168D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=7.83D-06 DE=-4.35D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.636781974071027 Delta-E= -0.000000000230 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.636781974071027 IErMin=12 ErrMin= 3.27D-07 ErrMax= 3.27D-07 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 9.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-04 0.193D-03-0.472D-03 0.104D-02-0.120D-02-0.129D-02 Coeff-Com: 0.595D-02-0.205D-01 0.577D-01-0.361D-01-0.641D+00 0.164D+01 Coeff: -0.510D-04 0.193D-03-0.472D-03 0.104D-02-0.120D-02-0.129D-02 Coeff: 0.595D-02-0.205D-01 0.577D-01-0.361D-01-0.641D+00 0.164D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.43D-07 MaxDP=6.21D-06 DE=-2.30D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.636781973900952 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.636781973900952 IErMin=13 ErrMin= 2.77D-07 ErrMax= 2.77D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 5.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-04 0.125D-03-0.325D-03 0.952D-03-0.206D-02 0.168D-02 Coeff-Com: 0.124D-02-0.834D-02 0.343D-01-0.363D-01-0.121D+00-0.416D+00 Coeff-Com: 0.155D+01 Coeff: -0.322D-04 0.125D-03-0.325D-03 0.952D-03-0.206D-02 0.168D-02 Coeff: 0.124D-02-0.834D-02 0.343D-01-0.363D-01-0.121D+00-0.416D+00 Coeff: 0.155D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=5.01D-06 DE=-1.70D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.636781973772941 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.636781973772941 IErMin=14 ErrMin= 2.25D-07 ErrMax= 2.25D-07 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.491D-04 0.186D-03-0.456D-03 0.110D-02-0.183D-02 0.719D-03 Coeff-Com: 0.351D-02-0.111D-01 0.217D-01-0.293D-01 0.691D-01-0.360D+00 Coeff-Com: -0.201D+00 0.151D+01 Coeff: -0.491D-04 0.186D-03-0.456D-03 0.110D-02-0.183D-02 0.719D-03 Coeff: 0.351D-02-0.111D-01 0.217D-01-0.293D-01 0.691D-01-0.360D+00 Coeff: -0.201D+00 0.151D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=4.91D-06 DE=-1.28D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.636781973673124 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.636781973673124 IErMin=15 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 2.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-04 0.109D-03-0.283D-03 0.936D-03-0.238D-02 0.314D-02 Coeff-Com: -0.863D-03-0.647D-02 0.286D-01-0.750D-01 0.144D+00-0.120D+00 Coeff-Com: -0.352D+00 0.510D-01 0.133D+01 Coeff: -0.288D-04 0.109D-03-0.283D-03 0.936D-03-0.238D-02 0.314D-02 Coeff: -0.863D-03-0.647D-02 0.286D-01-0.750D-01 0.144D+00-0.120D+00 Coeff: -0.352D+00 0.510D-01 0.133D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=4.16D-06 DE=-9.98D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.636781973609914 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.636781973609914 IErMin=16 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-04 0.122D-03-0.295D-03 0.737D-03-0.139D-02 0.135D-02 Coeff-Com: 0.227D-03-0.506D-02 0.227D-01-0.509D-01 0.810D-01-0.421D-01 Coeff-Com: -0.196D-01-0.410D+00 0.652D-01 0.136D+01 Coeff: -0.328D-04 0.122D-03-0.295D-03 0.737D-03-0.139D-02 0.135D-02 Coeff: 0.227D-03-0.506D-02 0.227D-01-0.509D-01 0.810D-01-0.421D-01 Coeff: -0.196D-01-0.410D+00 0.652D-01 0.136D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.59D-07 MaxDP=4.01D-06 DE=-6.32D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.636781973569327 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 7.49D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.636781973569327 IErMin=17 ErrMin= 7.49D-08 ErrMax= 7.49D-08 EMaxC= 1.00D-01 BMatC= 8.47D-13 BMatP= 1.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-04 0.100D-03-0.244D-03 0.608D-03-0.118D-02 0.133D-02 Coeff-Com: 0.105D-03-0.671D-02 0.267D-01-0.650D-01 0.913D-01-0.249D-01 Coeff-Com: -0.233D-01-0.241D-01-0.361D+00 0.211D+00 0.118D+01 Coeff: -0.269D-04 0.100D-03-0.244D-03 0.608D-03-0.118D-02 0.133D-02 Coeff: 0.105D-03-0.671D-02 0.267D-01-0.650D-01 0.913D-01-0.249D-01 Coeff: -0.233D-01-0.241D-01-0.361D+00 0.211D+00 0.118D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.67D-07 MaxDP=2.58D-06 DE=-4.06D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.636781973550569 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.636781973550569 IErMin=18 ErrMin= 4.38D-08 ErrMax= 4.38D-08 EMaxC= 1.00D-01 BMatC= 3.23D-13 BMatP= 8.47D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.428D-04-0.109D-03 0.262D-03-0.471D-03 0.357D-03 Coeff-Com: 0.359D-03-0.145D-02 0.186D-02-0.568D-02 0.199D-01-0.221D-01 Coeff-Com: 0.353D-01-0.497D-01-0.354D-01-0.330D+00 0.464D-01 0.134D+01 Coeff: -0.112D-04 0.428D-04-0.109D-03 0.262D-03-0.471D-03 0.357D-03 Coeff: 0.359D-03-0.145D-02 0.186D-02-0.568D-02 0.199D-01-0.221D-01 Coeff: 0.353D-01-0.497D-01-0.354D-01-0.330D+00 0.464D-01 0.134D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=2.75D-06 DE=-1.88D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.636781973542838 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.636781973542838 IErMin=19 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 3.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.998D-05 0.380D-04-0.100D-03 0.271D-03-0.535D-03 0.433D-03 Coeff-Com: 0.550D-03-0.293D-02 0.825D-02-0.188D-01 0.263D-01-0.134D-01 Coeff-Com: 0.330D-01-0.385D-02-0.584D-01-0.918D-01-0.230D+00 0.576D+00 Coeff-Com: 0.775D+00 Coeff: -0.998D-05 0.380D-04-0.100D-03 0.271D-03-0.535D-03 0.433D-03 Coeff: 0.550D-03-0.293D-02 0.825D-02-0.188D-01 0.263D-01-0.134D-01 Coeff: 0.330D-01-0.385D-02-0.584D-01-0.918D-01-0.230D+00 0.576D+00 Coeff: 0.775D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=6.38D-07 DE=-7.73D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.636781973540110 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.636781973540110 IErMin=20 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 2.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-05 0.801D-05-0.176D-04 0.228D-04 0.251D-04-0.137D-03 Coeff-Com: -0.592D-05 0.117D-02-0.402D-02 0.638D-02-0.100D-01 0.280D-02 Coeff-Com: -0.811D-02 0.113D-01 0.137D-01-0.509D-03 0.113D-01-0.269D+00 Coeff-Com: -0.824D-01 0.133D+01 Coeff: -0.217D-05 0.801D-05-0.176D-04 0.228D-04 0.251D-04-0.137D-03 Coeff: -0.592D-05 0.117D-02-0.402D-02 0.638D-02-0.100D-01 0.280D-02 Coeff: -0.811D-02 0.113D-01 0.137D-01-0.509D-03 0.113D-01-0.269D+00 Coeff: -0.824D-01 0.133D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=8.25D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.636781973542270 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 8.16D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.636781973540110 IErMin=20 ErrMin= 8.16D-09 ErrMax= 8.16D-09 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 2.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.43D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.44D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.48D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.51D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.53D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.725D-04 0.536D-03-0.152D-02 0.125D-02-0.235D-02 0.670D-03 Coeff-Com: 0.206D-02 0.327D-02 0.406D-02 0.755D-03-0.234D-02-0.129D+00 Coeff-Com: -0.134D+00 0.647D+00 0.609D+00 Coeff: -0.725D-04 0.536D-03-0.152D-02 0.125D-02-0.235D-02 0.670D-03 Coeff: 0.206D-02 0.327D-02 0.406D-02 0.755D-03-0.234D-02-0.129D+00 Coeff: -0.134D+00 0.647D+00 0.609D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=9.55D-08 DE= 2.16D-12 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=6.95D-09 MaxDP=9.55D-08 DE= 2.16D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.636781973542 A.U. after 22 cycles Convg = 0.6952D-08 -V/T = 1.0044 KE=-1.446495583687D+02 PE=-1.149813389871D+03 EE= 6.174874470979D+02 Leave Link 502 at Tue Nov 17 20:32:32 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:32:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:32:32 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 202.7921401233 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:32:32 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.788D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:32:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:32:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.899793620430 Leave Link 401 at Tue Nov 17 20:32:34 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:32:35 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 -0.000924 CU -0.000928 UV -0.001048 TOTAL -230.559849 ITN= 1 MaxIt= 64 E= -230.5569493737 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5608499762 DE=-3.90D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5614170155 DE=-5.67D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5615415110 DE=-1.24D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5615711699 DE=-2.97D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5615760409 DE=-4.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5615742773 DE= 1.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5615713123 DE= 2.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5615686421 DE= 2.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5615665800 DE= 2.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5615650807 DE= 1.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5615640221 DE= 1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5615632853 DE= 7.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5615627762 DE= 5.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5615624256 DE= 3.51D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5615621844 DE= 2.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5615620184 DE= 1.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5615619040 DE= 1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5615618250 DE= 7.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5615617704 DE= 5.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5615617325 DE= 3.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5615617062 DE= 2.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5615616879 DE= 1.83D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5615616752 DE= 1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5615616663 DE= 8.90D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5727247145 ( 4) 0.6583772 ( 1) 0.5542837 ( 6) 0.2020168 ( 20) 0.1630088 ( 3)-0.1580014 ( 2)-0.1428312 ( 47)-0.1175743 ( 13) 0.1069797 ( 9)-0.0973003 ( 31)-0.0967624 ( 5) 0.0948967 ( 37) 0.0867786 ( 22)-0.0857421 ( 64) 0.0737858 ( 7)-0.0729478 ( 24) 0.0706242 ( 137)-0.0630832 ( 58) 0.0630418 ( 21)-0.0599778 ( 113) 0.0539725 ( 71)-0.0504117 ( 70)-0.0495235 ( 101)-0.0472909 ( 36)-0.0465407 ( 106) 0.0451161 ( 17)-0.0422683 ( 43)-0.0403391 ( 69)-0.0397109 ( 30) 0.0359784 ( 76) 0.0348311 ( 73) 0.0344821 ( 23) 0.0332021 ( 45)-0.0325920 ( 32) 0.0325533 ( 26) 0.0324448 ( 67) 0.0322350 ( 19) 0.0321796 ( 41)-0.0311665 ( 78)-0.0296273 ( 66)-0.0269828 ( 105)-0.0255743 ( 48) 0.0245269 ( 57) 0.0243815 ( 99)-0.0239866 ( 107)-0.0234024 ( 62) 0.0227061 ( 166)-0.0226001 ( 39) 0.0220663 ( 125)-0.0215757 ( 33)-0.0215399 ( ( 2) EIGENVALUE -230.5615616600 ( 1) 0.6335177 ( 4)-0.5617786 ( 3)-0.1979075 ( 2)-0.1902746 ( 13) 0.1619151 ( 6)-0.1583309 ( 20)-0.1368071 ( 9)-0.1315942 ( 31)-0.1224226 ( 47) 0.0942201 ( 64) 0.0875814 ( 37)-0.0766060 ( 36)-0.0691131 ( 22) 0.0665052 ( 17)-0.0664686 ( 5)-0.0581510 ( 24)-0.0572701 ( 7) 0.0564353 ( 137) 0.0538497 ( 101)-0.0536853 ( 30) 0.0528382 ( 58)-0.0524359 ( 69)-0.0477840 ( 43)-0.0473891 ( 113)-0.0463758 ( 23) 0.0456721 ( 41)-0.0450663 ( 21) 0.0445645 ( 71) 0.0442547 ( 70) 0.0427530 ( 67) 0.0383757 ( 106)-0.0382792 ( 73) 0.0380511 ( 78)-0.0363919 ( 48) 0.0346778 ( 57) 0.0323786 ( 105)-0.0314377 ( 42) 0.0313632 ( 76)-0.0297264 ( 62) 0.0274653 ( 33)-0.0262240 ( 19)-0.0253734 ( 32)-0.0247931 ( 84)-0.0247345 ( 26)-0.0244516 ( 45) 0.0237481 ( 88)-0.0235277 ( 85)-0.0234760 ( 160)-0.0221059 ( 38)-0.0217744 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192610D+01 2 -0.254274D-02 0.145342D+01 3 -0.544899D-03 0.235541D+00 0.175006D+01 4 -0.128537D-01 0.964577D+00 -0.834072D-01 0.609941D+00 5 0.555194D-01 0.694050D-01 -0.322439D+00 0.150663D+00 0.177672D+00 6 0.655549D-03 -0.949536D-01 -0.139022D-01 -0.103499D-01 -0.296941D-02 6 6 0.828205D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192402D+01 2 0.254266D-02 0.133316D+01 3 0.544897D-03 -0.235541D+00 0.178245D+01 4 0.128537D-01 -0.964577D+00 0.834072D-01 0.713704D+00 5 -0.555194D-01 -0.694050D-01 0.322439D+00 -0.150663D+00 0.161548D+00 6 -0.655550D-03 0.949536D-01 0.139022D-01 0.103499D-01 0.296945D-02 6 6 0.851194D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192506D+01 2 -0.417484D-07 0.139329D+01 3 -0.990994D-09 0.417358D-07 0.176625D+01 4 -0.175164D-08 -0.345050D-07 -0.481589D-08 0.661823D+00 5 -0.428554D-07 0.211930D-07 0.204136D-07 -0.335449D-07 0.169610D+00 6 -0.855113D-09 -0.147267D-07 -0.405294D-08 0.699529D-09 0.219980D-07 6 6 0.839699D-01 MCSCF converged. Leave Link 510 at Tue Nov 17 20:38:05 2009, MaxMem= 104857600 cpu: 329.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:38:05 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 20:38:05 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0111631 Derivative Coupling 0.0000516351 -0.0013680083 0.0027633988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001913463 0.0002163614 0.0000206529 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0029775414 0.0138239339 0.0047629379 0.0034067597 -0.0102277970 -0.0002520503 0.0192706254 -0.0092291367 0.0178312381 -0.0012780399 0.0428278817 0.0007267686 -0.0006231167 -0.0024090126 0.0031213480 0.0053445703 -0.0178483854 -0.0566731104 -0.0034790781 -0.0043073189 0.0050584314 -0.0387342362 -0.0251561672 0.0292143952 0.0021512470 0.0144989456 0.0026360315 0.0111034384 -0.0008212967 -0.0092100416 Unscaled Gradient Difference 0.0015922252 -0.0031226867 -0.0015481539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003787791 -0.0016863772 -0.0007258999 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0390036670 -0.0685350796 -0.0500594031 0.0448578540 0.0263141678 0.0927531700 -0.0807033472 0.0489281164 -0.0304025214 -0.1134642747 0.0681725120 -0.0321920889 -0.0119403861 -0.0140547137 0.0082890827 0.0728009471 0.0328575469 0.0734968386 0.0106709408 0.0073397947 -0.0069279428 0.0260509345 -0.0928611701 -0.0426145906 0.0073525134 0.0048133049 -0.0035341053 0.0034001468 -0.0081654154 -0.0065343852 Gradient of iOther State 0.0018594506 -0.0020574264 0.0100407746 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009963884 0.0003838283 0.0019579597 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0072481609 0.0362997699 0.0236932211 -0.0074523816 -0.0184703726 -0.0318416308 0.0500266609 -0.0242643222 0.0300936721 0.0326790166 0.0057013344 0.0115065461 0.0035151065 0.0028208580 -0.0001600657 -0.0256064453 -0.0163819497 -0.0738856551 -0.0073157006 -0.0067062247 0.0071675744 -0.0467560507 0.0071977972 0.0234172962 -0.0018566333 0.0130865986 0.0040697669 0.0091515262 0.0023901091 -0.0060594595 Gradient of iVec State. 0.0034516759 -0.0051801130 0.0084926207 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006176093 -0.0013025490 0.0012320598 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0317555061 -0.0322353097 -0.0263661821 0.0374054723 0.0078437952 0.0609115392 -0.0306766862 0.0246637942 -0.0003088493 -0.0807852581 0.0738738464 -0.0206855428 -0.0084252796 -0.0112338556 0.0081290170 0.0471945018 0.0164755973 -0.0003888166 0.0033552402 0.0006335699 0.0002396316 -0.0207051162 -0.0856633729 -0.0191972944 0.0054958801 0.0178999035 0.0005356616 0.0125516730 -0.0057753063 -0.0125938447 The angle between DerCp and UGrDif has cos=-0.181 and it is: 1.752 rad or :100.40 degrees. The length**2 of DerCp is:0.0100 and GrDif is:0.0722 But the length of DerCp is:0.1000 and GrDif is:0.2687 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1000) and UGrDif(L=0.2687) is 100.40 degs Angle of Force (L=0.1833) and UGrDif(L=0.2687) is 27.41 degs Angle of Force (L=0.1833) and DerCp (L=0.1000) is 74.28 degs Projected Gradient of iVec State. 0.0023576549 -0.0019999176 0.0072583913 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007115574 -0.0003652118 0.0016947326 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0035572142 0.0017495435 0.0028137824 0.0049892557 -0.0011863561 -0.0001567919 0.0068982116 -0.0001211246 0.0052121370 -0.0047851705 -0.0061409997 -0.0000125245 -0.0000283534 0.0000184317 0.0001038062 -0.0052640349 0.0093467877 -0.0026550705 -0.0008526654 -0.0006972755 0.0006849415 -0.0062791699 -0.0037719192 -0.0149058458 -0.0011183031 0.0028783655 0.0007174079 0.0012369182 0.0002896760 -0.0007549663 Projected Ivec Gradient: RMS= 0.00235 MAX= 0.01491 Leave Link 1003 at Tue Nov 17 20:39:26 2009, MaxMem= 104857600 cpu: 80.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.085663373 RMS 0.016732898 Leave Link 716 at Tue Nov 17 20:39:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 20:39:27 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.131992581 ECS= 2.184914692 EG= 0.228487547 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545394821 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 119.8298166556 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:39:29 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:39:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:39:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:39:30 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= 0.218352213143476 DIIS: error= 6.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218352213143476 IErMin= 1 ErrMin= 6.71D-03 ErrMax= 6.71D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-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=2.36D-03 MaxDP=1.56D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213684474639081 Delta-E= -0.004667738504 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213684474639081 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 Coeff-Com: -0.653D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.633D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.90D-03 MaxDP=1.18D-02 DE=-4.67D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212324363300937 Delta-E= -0.001360111338 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212324363300937 IErMin= 3 ErrMin= 4.14D-04 ErrMax= 4.14D-04 EMaxC= 1.00D-01 BMatC= 9.19D-06 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: 0.287D+00-0.861D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D+00-0.857D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.16D-04 MaxDP=2.74D-03 DE=-1.36D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212249588404305 Delta-E= -0.000074774897 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212249588404305 IErMin= 4 ErrMin= 7.31D-05 ErrMax= 7.31D-05 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 9.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D+00 0.404D+00-0.871D+00 0.160D+01 Coeff: -0.130D+00 0.404D+00-0.871D+00 0.160D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.36D-04 MaxDP=8.15D-04 DE=-7.48D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212244476107571 Delta-E= -0.000005112297 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212244476107571 IErMin= 5 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-01-0.150D+00 0.338D+00-0.801D+00 0.157D+01 Coeff: 0.480D-01-0.150D+00 0.338D+00-0.801D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.36D-05 MaxDP=4.48D-04 DE=-5.11D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212243045426760 Delta-E= -0.000001430681 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212243045426760 IErMin= 6 ErrMin= 3.06D-05 ErrMax= 3.06D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 7.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-02 0.309D-01-0.869D-01 0.373D+00-0.160D+01 0.229D+01 Coeff: -0.939D-02 0.309D-01-0.869D-01 0.373D+00-0.160D+01 0.229D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.30D-05 MaxDP=5.42D-04 DE=-1.43D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212241802327000 Delta-E= -0.000001243100 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212241802327000 IErMin= 7 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-02-0.115D-01 0.380D-01-0.226D+00 0.132D+01-0.281D+01 Coeff-Com: 0.268D+01 Coeff: 0.335D-02-0.115D-01 0.380D-01-0.226D+00 0.132D+01-0.281D+01 Coeff: 0.268D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=5.77D-04 DE=-1.24D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212240963901451 Delta-E= -0.000000838426 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212240963901451 IErMin= 8 ErrMin= 7.66D-06 ErrMax= 7.66D-06 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 1.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.826D-02-0.245D-01 0.459D-01-0.491D-01-0.200D+00 0.827D+00 Coeff-Com: -0.157D+01 0.196D+01 Coeff: 0.826D-02-0.245D-01 0.459D-01-0.491D-01-0.200D+00 0.827D+00 Coeff: -0.157D+01 0.196D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.42D-05 MaxDP=3.36D-04 DE=-8.38D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212240714476707 Delta-E= -0.000000249425 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212240714476707 IErMin= 9 ErrMin= 4.96D-06 ErrMax= 4.96D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 6.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.901D-02-0.153D-01 0.503D-02 0.151D+00-0.425D+00 Coeff-Com: 0.607D+00-0.106D+01 0.173D+01 Coeff: -0.309D-02 0.901D-02-0.153D-01 0.503D-02 0.151D+00-0.425D+00 Coeff: 0.607D+00-0.106D+01 0.173D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=1.57D-04 DE=-2.49D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212240668202355 Delta-E= -0.000000046274 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212240668202355 IErMin=10 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.318D-02 0.526D-02 0.619D-03-0.690D-01 0.172D+00 Coeff-Com: -0.180D+00 0.196D+00-0.600D+00 0.148D+01 Coeff: 0.110D-02-0.318D-02 0.526D-02 0.619D-03-0.690D-01 0.172D+00 Coeff: -0.180D+00 0.196D+00-0.600D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=5.22D-05 DE=-4.63D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212240663786190 Delta-E= -0.000000004416 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212240663786190 IErMin=11 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.639D-03-0.961D-03-0.854D-03 0.169D-01-0.390D-01 Coeff-Com: 0.417D-01-0.470D-01 0.141D+00-0.580D+00 0.147D+01 Coeff: -0.226D-03 0.639D-03-0.961D-03-0.854D-03 0.169D-01-0.390D-01 Coeff: 0.417D-01-0.470D-01 0.141D+00-0.580D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=1.55D-05 DE=-4.42D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212240663447659 Delta-E= -0.000000000339 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212240663447659 IErMin=12 ErrMin= 1.79D-07 ErrMax= 1.79D-07 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 2.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-04-0.102D-03 0.464D-04 0.110D-02-0.835D-02 0.177D-01 Coeff-Com: -0.179D-01 0.208D-01-0.637D-01 0.243D+00-0.768D+00 0.158D+01 Coeff: 0.406D-04-0.102D-03 0.464D-04 0.110D-02-0.835D-02 0.177D-01 Coeff: -0.179D-01 0.208D-01-0.637D-01 0.243D+00-0.768D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=4.08D-06 DE=-3.39D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212240663422023 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212240663422023 IErMin=13 ErrMin= 4.05D-08 ErrMax= 4.05D-08 EMaxC= 1.00D-01 BMatC= 1.65D-13 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-04 0.648D-04-0.792D-04-0.280D-03 0.298D-02-0.676D-02 Coeff-Com: 0.709D-02-0.776D-02 0.231D-01-0.888D-01 0.279D+00-0.738D+00 Coeff-Com: 0.153D+01 Coeff: -0.234D-04 0.648D-04-0.792D-04-0.280D-03 0.298D-02-0.676D-02 Coeff: 0.709D-02-0.776D-02 0.231D-01-0.888D-01 0.279D+00-0.738D+00 Coeff: 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=9.45D-07 DE=-2.56D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212240663420374 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.01D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.212240663420374 IErMin=14 ErrMin= 1.01D-08 ErrMax= 1.01D-08 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-05-0.107D-04-0.930D-05 0.260D-03-0.181D-02 0.388D-02 Coeff-Com: -0.401D-02 0.408D-02-0.119D-01 0.465D-01-0.144D+00 0.386D+00 Coeff-Com: -0.979D+00 0.170D+01 Coeff: 0.476D-05-0.107D-04-0.930D-05 0.260D-03-0.181D-02 0.388D-02 Coeff: -0.401D-02 0.408D-02-0.119D-01 0.465D-01-0.144D+00 0.386D+00 Coeff: -0.979D+00 0.170D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=2.30D-07 DE=-1.65D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.212240663420147 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.68D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.212240663420147 IErMin=15 ErrMin= 3.68D-09 ErrMax= 3.68D-09 EMaxC= 1.00D-01 BMatC= 1.11D-15 BMatP= 1.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-05 0.662D-05-0.540D-06-0.993D-04 0.726D-03-0.155D-02 Coeff-Com: 0.159D-02-0.158D-02 0.479D-02-0.190D-01 0.593D-01-0.161D+00 Coeff-Com: 0.436D+00-0.966D+00 0.165D+01 Coeff: -0.270D-05 0.662D-05-0.540D-06-0.993D-04 0.726D-03-0.155D-02 Coeff: 0.159D-02-0.158D-02 0.479D-02-0.190D-01 0.593D-01-0.161D+00 Coeff: 0.436D+00-0.966D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.24D-09 MaxDP=5.32D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=8.24D-09 MaxDP=5.32D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212240663420 A.U. after 16 cycles Convg = 0.8236D-08 -V/T = 1.0043 KE=-4.945038891553D+01 PE=-1.694040541752D+02 EE= 9.923686709858D+01 Leave Link 502 at Tue Nov 17 20:39:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:39:30 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: 0.212240663420 ONIOM: gridpoint 2 method: high system: model energy: -230.561561660050 ONIOM: gridpoint 3 method: low system: real energy: 0.636781973542 ONIOM: extrapolated energy = -230.137020349927 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=0.1003) and UGrDif(L=0.2692) is 100.39 degs Angle of Force (L=0.1835) and UGrDif(L=0.2692) is 27.37 degs Angle of Force (L=0.1835) and DerCp (L=0.1003) is 74.14 degs Conical Intersection: SCoef= 0.08292953 EDif= -0.01116305 (' Scaled Projected Gradient of iVec State. ') 0.0018025027 -0.0016332211 0.0051556649 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004918980 -0.0003663887 0.0011830189 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0066079280 -0.0041310028 -0.0009140120 0.0087136958 0.0010308865 0.0075636408 0.0001302122 0.0039756071 0.0026344498 -0.0142253103 -0.0005806990 -0.0026937718 -0.0010204878 -0.0011449377 0.0007854172 0.0007809423 0.0121288500 0.0036123791 0.0000446987 -0.0000749621 0.0000949132 -0.0033206640 -0.0120568891 -0.0165635933 -0.0005120679 0.0032405020 0.0004162732 0.0014904482 -0.0003877451 -0.0012743800 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:39:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001802503 0.001633221 -0.005155665 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 0.000491898 0.000366389 -0.001183019 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.006607928 0.004131003 0.000914012 32 6 -0.008713696 -0.001030887 -0.007563641 33 6 -0.000130212 -0.003975607 -0.002634450 34 6 0.014225310 0.000580699 0.002693772 35 1 0.001020488 0.001144938 -0.000785417 36 6 -0.000780942 -0.012128850 -0.003612379 37 1 -0.000044699 0.000074962 -0.000094913 38 6 0.003320664 0.012056889 0.016563593 39 1 0.000512068 -0.003240502 -0.000416273 40 1 -0.001490448 0.000387745 0.001274380 ------------------------------------------------------------------- Cartesian Forces: Max 0.016563593 RMS 0.002989131 Leave Link 716 at Tue Nov 17 20:39:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013926618 RMS 0.001507825 Search for a local minimum. Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- 0.00142 0.00504 0.00523 0.00542 0.00583 Eigenvalues --- 0.00807 0.00888 0.01081 0.01298 0.01584 Eigenvalues --- 0.01824 0.01991 0.02044 0.02145 0.02487 Eigenvalues --- 0.02878 0.03069 0.03299 0.03503 0.03577 Eigenvalues --- 0.03601 0.03774 0.03829 0.04369 0.04633 Eigenvalues --- 0.04751 0.04939 0.04942 0.04955 0.04995 Eigenvalues --- 0.05091 0.05212 0.05434 0.05701 0.06343 Eigenvalues --- 0.06887 0.07736 0.07789 0.08071 0.08160 Eigenvalues --- 0.08187 0.08315 0.08458 0.08637 0.08667 Eigenvalues --- 0.08720 0.08787 0.09578 0.10203 0.11944 Eigenvalues --- 0.12045 0.12118 0.12275 0.12356 0.12466 Eigenvalues --- 0.12495 0.12787 0.13832 0.15789 0.15976 Eigenvalues --- 0.16018 0.16055 0.16132 0.17044 0.17648 Eigenvalues --- 0.18796 0.20064 0.21641 0.21789 0.21907 Eigenvalues --- 0.21949 0.22075 0.23295 0.23869 0.29222 Eigenvalues --- 0.29934 0.30144 0.30250 0.30432 0.30580 Eigenvalues --- 0.30630 0.30680 0.30765 0.31089 0.31090 Eigenvalues --- 0.31093 0.31094 0.31163 0.31163 0.31311 Eigenvalues --- 0.31311 0.31321 0.31322 0.31343 0.31343 Eigenvalues --- 0.31373 0.31374 0.31383 0.31383 0.31400 Eigenvalues --- 0.31401 0.31415 0.31416 0.34993 0.36086 Eigenvalues --- 0.36483 0.36488 0.36494 0.37114 0.39898 Eigenvalues --- 0.42901 0.44957 1.02799 1.544961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 85.38 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.04327797 RMS(Int)= 0.00064337 Iteration 2 RMS(Cart)= 0.00098297 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12390 -0.00001 0.00000 -0.00002 -0.00002 2.12388 R2 2.12598 0.00001 0.00000 0.00008 0.00008 2.12607 R3 2.86464 0.00028 0.00000 0.00131 0.00128 2.86592 R4 2.78271 0.00435 0.00000 0.00242 0.00237 2.78508 R5 2.12082 0.00000 0.00000 0.00002 0.00002 2.12084 R6 2.12107 0.00000 0.00000 -0.00002 -0.00002 2.12105 R7 2.87770 -0.00015 0.00000 -0.00066 -0.00063 2.87707 R8 2.12103 0.00000 0.00000 0.00002 0.00002 2.12105 R9 2.11927 0.00000 0.00000 -0.00004 -0.00004 2.11923 R10 2.87666 -0.00031 0.00000 -0.00119 -0.00116 2.87550 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87853 -0.00023 0.00000 -0.00074 -0.00070 2.87783 R14 2.11936 0.00000 0.00000 0.00001 0.00001 2.11937 R15 2.12006 0.00001 0.00000 0.00002 0.00002 2.12008 R16 2.89470 -0.00038 0.00000 -0.00060 -0.00056 2.89414 R17 2.11914 0.00000 0.00000 -0.00001 -0.00001 2.11913 R18 2.12003 -0.00001 0.00000 -0.00002 -0.00002 2.12001 R19 2.88728 -0.00033 0.00000 -0.00036 -0.00033 2.88695 R20 2.12536 0.00000 0.00000 0.00001 0.00001 2.12536 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R22 2.88258 -0.00031 0.00000 -0.00076 -0.00072 2.88186 R23 2.11977 0.00000 0.00000 0.00003 0.00003 2.11980 R24 2.12094 0.00000 0.00000 -0.00001 -0.00001 2.12093 R25 2.89100 -0.00031 0.00000 -0.00010 -0.00007 2.89093 R26 2.12060 0.00000 0.00000 -0.00002 -0.00002 2.12058 R27 2.12129 0.00000 0.00000 0.00001 0.00001 2.12130 R28 2.87327 0.00013 0.00000 0.00114 0.00112 2.87438 R29 2.12506 -0.00001 0.00000 -0.00007 -0.00007 2.12499 R30 2.12416 0.00001 0.00000 0.00004 0.00004 2.12420 R31 2.80647 -0.00014 0.00000 0.00080 0.00075 2.80723 R32 2.63303 0.00111 0.00000 0.00087 0.00088 2.63391 R33 2.64571 -0.00503 0.00000 -0.00512 -0.00509 2.64062 R34 2.80617 -0.01248 0.00000 -0.01037 -0.01043 2.79574 R35 2.02967 0.00007 0.00000 -0.00011 -0.00011 2.02955 R36 2.78348 -0.00509 0.00000 -0.00102 -0.00102 2.78246 R37 2.02938 -0.00001 0.00000 -0.00009 -0.00009 2.02928 R38 2.72686 0.00593 0.00000 0.00182 0.00176 2.72862 R39 2.03462 0.00031 0.00000 0.00047 0.00047 2.03510 R40 2.78350 -0.01393 0.00000 -0.01305 -0.01306 2.77043 R41 2.03464 0.00028 0.00000 0.00055 0.00055 2.03518 A1 1.90534 0.00017 0.00000 -0.00195 -0.00200 1.90334 A2 1.89186 -0.00042 0.00000 -0.00355 -0.00344 1.88843 A3 1.93929 -0.00052 0.00000 -0.00123 -0.00107 1.93822 A4 2.03686 -0.00020 0.00000 0.00544 0.00552 2.04238 A5 1.62082 -0.00047 0.00000 0.00258 0.00271 1.62353 A6 2.05539 0.00141 0.00000 -0.00061 -0.00105 2.05433 A7 1.84614 -0.00005 0.00000 -0.00389 -0.00386 1.84228 A8 1.97267 -0.00032 0.00000 0.00204 0.00217 1.97484 A9 1.89405 0.00063 0.00000 0.00308 0.00278 1.89684 A10 1.88364 0.00010 0.00000 -0.00101 -0.00106 1.88258 A11 1.87014 -0.00018 0.00000 -0.00246 -0.00236 1.86778 A12 1.98898 -0.00018 0.00000 0.00149 0.00155 1.99053 A13 1.89161 0.00007 0.00000 0.00047 0.00044 1.89205 A14 1.92703 0.00015 0.00000 -0.00110 -0.00108 1.92595 A15 1.94019 -0.00039 0.00000 -0.00059 -0.00059 1.93960 A16 1.88288 -0.00006 0.00000 0.00122 0.00122 1.88410 A17 1.86809 0.00020 0.00000 -0.00120 -0.00124 1.86685 A18 1.95122 0.00003 0.00000 0.00125 0.00129 1.95251 A19 1.89007 -0.00011 0.00000 -0.00051 -0.00054 1.88953 A20 1.91157 -0.00006 0.00000 0.00168 0.00171 1.91328 A21 1.98752 0.00029 0.00000 -0.00191 -0.00192 1.98560 A22 1.85384 0.00005 0.00000 -0.00060 -0.00060 1.85324 A23 1.91073 -0.00010 0.00000 0.00141 0.00139 1.91212 A24 1.90537 -0.00007 0.00000 0.00001 0.00004 1.90541 A25 1.86616 0.00032 0.00000 -0.00060 -0.00058 1.86559 A26 1.94202 0.00027 0.00000 -0.00004 -0.00005 1.94197 A27 1.99622 -0.00098 0.00000 0.00074 0.00071 1.99694 A28 1.85627 -0.00015 0.00000 -0.00021 -0.00021 1.85606 A29 1.88838 0.00031 0.00000 0.00135 0.00139 1.88977 A30 1.90833 0.00029 0.00000 -0.00123 -0.00125 1.90708 A31 1.88052 0.00029 0.00000 0.00048 0.00053 1.88105 A32 1.92014 0.00004 0.00000 0.00011 0.00016 1.92029 A33 1.98857 -0.00053 0.00000 -0.00058 -0.00074 1.98783 A34 1.84725 -0.00008 0.00000 -0.00088 -0.00090 1.84635 A35 1.87314 0.00018 0.00000 0.00008 0.00014 1.87328 A36 1.94685 0.00014 0.00000 0.00076 0.00079 1.94764 A37 1.90897 0.00004 0.00000 0.00011 0.00003 1.90900 A38 1.88964 0.00002 0.00000 -0.00078 -0.00079 1.88886 A39 2.00634 -0.00009 0.00000 0.00072 0.00086 2.00720 A40 1.86400 -0.00002 0.00000 0.00020 0.00022 1.86422 A41 1.89735 -0.00012 0.00000 -0.00047 -0.00052 1.89683 A42 1.89238 0.00017 0.00000 0.00020 0.00016 1.89254 A43 1.93347 0.00022 0.00000 0.00143 0.00149 1.93496 A44 1.88001 0.00004 0.00000 -0.00125 -0.00123 1.87878 A45 1.95517 -0.00044 0.00000 -0.00127 -0.00139 1.95379 A46 1.86924 -0.00006 0.00000 0.00014 0.00012 1.86937 A47 1.92216 0.00013 0.00000 0.00032 0.00039 1.92255 A48 1.90098 0.00013 0.00000 0.00064 0.00064 1.90162 A49 1.87105 -0.00006 0.00000 -0.00414 -0.00407 1.86698 A50 1.97659 -0.00011 0.00000 0.00365 0.00375 1.98035 A51 1.91590 0.00029 0.00000 0.00110 0.00075 1.91665 A52 1.87948 0.00005 0.00000 -0.00104 -0.00108 1.87839 A53 1.85804 -0.00017 0.00000 -0.00433 -0.00426 1.85378 A54 1.95649 -0.00001 0.00000 0.00378 0.00390 1.96040 A55 1.94998 -0.00041 0.00000 0.00023 0.00036 1.95034 A56 1.91380 -0.00008 0.00000 -0.00126 -0.00114 1.91266 A57 1.79482 0.00091 0.00000 0.00363 0.00317 1.79799 A58 1.89477 0.00013 0.00000 -0.00175 -0.00182 1.89295 A59 1.99349 -0.00028 0.00000 0.00272 0.00286 1.99635 A60 1.91476 -0.00025 0.00000 -0.00354 -0.00342 1.91134 A61 2.15923 -0.00136 0.00000 0.00073 0.00060 2.15983 A62 2.14699 -0.00023 0.00000 -0.00052 -0.00045 2.14655 A63 1.97689 0.00159 0.00000 -0.00010 -0.00008 1.97681 A64 2.02757 -0.00178 0.00000 -0.00192 -0.00193 2.02564 A65 2.15749 0.00079 0.00000 0.00177 0.00177 2.15926 A66 2.09812 0.00099 0.00000 0.00015 0.00015 2.09827 A67 2.02463 -0.00050 0.00000 -0.00290 -0.00296 2.02167 A68 2.15666 0.00034 0.00000 0.00295 0.00298 2.15965 A69 2.10109 0.00016 0.00000 0.00007 0.00009 2.10118 A70 2.08651 -0.00150 0.00000 0.00494 0.00498 2.09149 A71 2.09120 -0.00031 0.00000 -0.00415 -0.00421 2.08699 A72 2.10541 0.00182 0.00000 -0.00065 -0.00070 2.10471 A73 2.10116 -0.00001 0.00000 -0.00024 -0.00024 2.10092 A74 2.08893 -0.00005 0.00000 -0.00025 -0.00029 2.08864 A75 2.09284 0.00007 0.00000 0.00075 0.00072 2.09355 A76 2.19081 -0.00236 0.00000 0.00421 0.00407 2.19488 A77 2.15657 -0.00178 0.00000 -0.00404 -0.00401 2.15256 A78 1.48397 0.00232 0.00000 -0.00461 -0.00459 1.47938 D1 2.57074 -0.00017 0.00000 -0.03081 -0.03075 2.53999 D2 0.51341 -0.00008 0.00000 -0.02824 -0.02821 0.48519 D3 -1.71060 -0.00011 0.00000 -0.03415 -0.03412 -1.74472 D4 0.41204 0.00010 0.00000 -0.02926 -0.02928 0.38276 D5 -1.64529 0.00019 0.00000 -0.02669 -0.02674 -1.67204 D6 2.41388 0.00016 0.00000 -0.03261 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0.00001 0.00000 -0.04899 -0.04901 0.31782 D82 0.49282 0.00005 0.00000 -0.03669 -0.03671 0.45612 D83 2.59436 -0.00011 0.00000 -0.03959 -0.03952 2.55484 D84 -1.65280 0.00003 0.00000 -0.04233 -0.04232 -1.69512 D85 -1.55805 0.00010 0.00000 -0.03485 -0.03491 -1.59295 D86 0.54349 -0.00006 0.00000 -0.03774 -0.03772 0.50577 D87 2.57951 0.00009 0.00000 -0.04049 -0.04051 2.53900 D88 1.14765 -0.00023 0.00000 -0.00331 -0.00335 1.14430 D89 -1.98001 -0.00024 0.00000 -0.01372 -0.01369 -1.99370 D90 -0.96856 -0.00018 0.00000 -0.00747 -0.00746 -0.97602 D91 2.18696 -0.00020 0.00000 -0.01788 -0.01780 2.16916 D92 -3.10020 0.00003 0.00000 -0.00442 -0.00451 -3.10471 D93 0.05533 0.00002 0.00000 -0.01483 -0.01485 0.04047 D94 3.03511 0.00161 0.00000 -0.01170 -0.01156 3.02355 D95 -0.10563 0.00094 0.00000 -0.01872 -0.01866 -0.12429 D96 -0.11920 0.00161 0.00000 -0.00220 -0.00212 -0.12132 D97 3.02325 0.00094 0.00000 -0.00923 -0.00923 3.01402 D98 -3.01521 0.00055 0.00000 0.00298 0.00287 -3.01234 D99 0.16945 0.00043 0.00000 -0.00021 -0.00026 0.16919 D100 0.13900 0.00056 0.00000 -0.00645 -0.00649 0.13250 D101 -2.95953 0.00045 0.00000 -0.00964 -0.00963 -2.96916 D102 -0.73488 0.00163 0.00000 0.00717 0.00718 -0.72770 D103 2.39434 0.00203 0.00000 0.02035 0.02028 2.41462 D104 2.40588 0.00227 0.00000 0.01395 0.01402 2.41990 D105 -0.74807 0.00268 0.00000 0.02712 0.02712 -0.72095 D106 0.67094 0.00065 0.00000 0.01715 0.01716 0.68810 D107 -2.44618 -0.00013 0.00000 0.00511 0.00519 -2.44099 D108 -2.51224 0.00076 0.00000 0.02031 0.02026 -2.49199 D109 0.65382 -0.00001 0.00000 0.00827 0.00829 0.66211 D110 -2.80636 -0.00072 0.00000 -0.00792 -0.00802 -2.81439 D111 1.23765 0.00073 0.00000 -0.00066 -0.00073 1.23692 D112 0.34770 -0.00111 0.00000 -0.02118 -0.02123 0.32647 D113 -1.89147 0.00034 0.00000 -0.01392 -0.01394 -1.90541 D114 2.79870 0.00187 0.00000 -0.00870 -0.00854 2.79016 D115 -1.21635 -0.00009 0.00000 -0.00876 -0.00871 -1.22505 D116 -0.36742 0.00265 0.00000 0.00335 0.00345 -0.36397 D117 1.90072 0.00068 0.00000 0.00329 0.00328 1.90400 Item Value Threshold Converged? Maximum Force 0.013927 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.204565 0.001800 NO RMS Displacement 0.043295 0.001200 NO Predicted change in Energy=-4.074919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:39:32 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531767 1.830304 1.870929 2 1 0 -1.003215 0.822738 2.031290 3 1 0 -1.030055 2.580465 2.545274 4 6 0 -0.542368 2.126902 0.383672 5 1 0 -0.697154 3.235242 0.298914 6 1 0 -1.381953 1.619311 -0.161536 7 6 0 0.837881 1.825139 -0.183601 8 1 0 1.197729 0.857016 0.255778 9 1 0 0.783257 1.700357 -1.296745 10 6 0 1.842091 2.895437 0.218200 11 1 0 1.714608 3.103990 1.316015 12 1 0 1.602836 3.854620 -0.312116 13 6 0 3.289651 2.515679 -0.063799 14 1 0 3.497644 2.793715 -1.130215 15 1 0 3.440812 1.406362 0.008491 16 6 0 4.314961 3.224489 0.826064 17 1 0 5.225055 3.429133 0.203668 18 1 0 3.924854 4.229617 1.136080 19 6 0 4.763761 2.399553 2.031031 20 1 0 3.898675 1.787005 2.406994 21 1 0 5.548952 1.675675 1.687766 22 6 0 5.329642 3.209985 3.192344 23 1 0 6.255301 3.761767 2.880877 24 1 0 4.564441 3.981325 3.473705 25 6 0 5.623437 2.333710 4.411424 26 1 0 6.074177 1.380113 4.028362 27 1 0 6.357073 2.793396 5.125970 28 6 0 4.320360 1.944014 5.092412 29 1 0 4.346274 0.883621 5.465758 30 1 0 4.134030 2.624871 5.967206 31 6 0 3.303510 2.198915 4.039887 32 6 0 3.232537 1.487670 2.843317 33 6 0 2.321028 3.185950 4.154312 34 6 0 2.062057 1.774524 1.985154 35 1 0 3.969562 0.771750 2.530723 36 6 0 1.292432 3.192561 3.100767 37 1 0 2.310526 3.930112 4.928434 38 6 0 0.755982 1.931242 2.580574 39 1 0 2.193069 1.863872 0.919967 40 1 0 0.942139 4.130329 2.703581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123908 0.000000 3 H 1.125066 1.831531 0.000000 4 C 1.516580 2.151248 2.261875 0.000000 5 H 2.114814 2.985796 2.363407 1.122302 0.000000 6 H 2.213198 2.363568 2.893867 1.122409 1.814441 7 C 2.469221 3.049620 3.392117 1.522481 2.139520 8 H 2.558741 2.828033 3.629751 2.157987 3.041119 9 H 3.432249 3.877823 4.338641 2.182436 2.663385 10 C 3.082405 3.959690 3.709947 2.510712 2.563152 11 H 2.641288 3.619709 3.052594 2.630191 2.620748 12 H 3.663341 4.634152 4.089042 2.840956 2.459053 13 C 4.337758 5.067952 5.046911 3.877596 4.067425 14 H 5.115777 5.842738 5.835645 4.365569 4.453503 15 H 4.407922 4.917490 5.272801 4.065177 4.533422 16 C 5.150365 5.958521 5.651517 4.999406 5.039772 17 H 6.202984 6.994630 6.732738 5.915351 5.926148 18 H 5.114506 6.057565 5.408942 4.994357 4.801312 19 C 5.328442 5.978659 5.819405 5.562656 5.789664 20 H 4.462964 5.009939 4.994104 4.892057 5.259566 21 H 6.085441 6.616374 6.696066 6.245674 6.585970 22 C 6.164882 6.866737 6.423452 6.598652 6.685421 23 H 7.128452 7.876912 7.388133 7.424091 7.435079 24 H 5.759090 6.561709 5.841470 6.250335 6.190341 25 C 6.677879 7.201430 6.914648 7.367680 7.594431 26 H 6.963884 7.374852 7.355984 7.590792 7.949919 27 H 7.679776 8.224013 7.827834 8.398565 8.559079 28 C 5.825291 6.242450 5.959859 6.771396 7.058353 29 H 6.133049 6.357382 6.349285 7.160459 7.593588 30 H 6.259431 6.717917 6.195108 7.300173 7.472780 31 C 4.421493 4.947343 4.599916 5.306964 5.574421 32 C 3.902937 4.363842 4.410523 4.550646 4.997046 33 C 3.897442 4.598107 3.766347 4.851633 4.896525 34 C 2.596937 3.209972 3.244138 3.077653 3.548289 35 H 4.670955 4.998054 5.316749 5.177236 5.729573 36 C 2.587653 3.468406 2.465194 3.447423 3.436664 37 H 4.672917 5.387958 4.319777 5.660868 5.564301 38 C 1.473799 2.150644 1.900701 2.559370 3.002998 39 H 2.886206 3.540513 3.680171 2.799896 3.258797 40 H 2.855841 3.895708 2.513303 3.405798 3.044814 6 7 8 9 10 6 H 0.000000 7 C 2.229465 0.000000 8 H 2.722133 1.122412 0.000000 9 H 2.446100 1.121447 1.814756 0.000000 10 C 3.488145 1.521650 2.138171 2.201000 0.000000 11 H 3.738465 2.157071 2.537746 3.108716 1.124697 12 H 3.732056 2.172663 3.077702 2.506402 1.121834 13 C 4.757826 2.549975 2.688760 2.909796 1.522882 14 H 5.111559 2.984720 3.310799 2.931051 2.137621 15 H 4.830457 2.643392 2.322574 2.975344 2.194819 16 C 6.000565 3.881712 3.955665 4.393430 2.567657 17 H 6.860130 4.687224 4.778897 4.996947 3.424834 18 H 6.054726 4.129464 4.425673 4.710141 2.638265 19 C 6.571600 4.543906 4.271712 5.235205 3.473962 20 H 5.874564 4.010124 3.575991 4.840559 3.201402 21 H 7.173600 5.071345 4.653378 5.623145 4.169924 22 C 7.669697 5.787117 5.588612 6.565098 4.594288 23 H 8.495531 6.518435 6.395917 7.186459 5.226548 24 H 7.358919 5.649095 5.608128 6.500566 4.380486 25 C 8.396298 6.653905 6.247952 7.510771 5.674262 26 H 8.556070 6.734796 6.187548 7.513531 5.892715 27 H 9.446096 7.719492 7.354398 8.573997 6.669459 28 C 7.760527 6.322824 5.858789 7.306969 5.550223 29 H 8.063514 6.716438 6.087522 7.687236 6.152658 30 H 8.306545 7.024002 6.660899 8.052788 6.194939 31 C 6.319925 4.904782 4.533705 5.922826 4.150444 32 C 5.508174 3.874338 3.351644 4.815009 3.287307 33 C 5.898556 4.782156 4.678065 5.855403 3.975771 34 C 4.061228 2.490917 2.140006 3.523023 2.104034 35 H 6.050234 4.276050 3.586878 5.066000 3.792616 36 C 4.502229 3.586577 3.682078 4.671621 2.949509 37 H 6.699402 5.721232 5.702275 6.786546 4.845234 38 C 3.491022 2.767423 2.598803 3.884283 2.773106 39 H 3.743026 1.748113 1.563843 2.632132 1.296067 40 H 4.462680 3.696024 4.095320 4.683227 2.917532 11 12 13 14 15 11 H 0.000000 12 H 1.796316 0.000000 13 C 2.175030 2.167895 0.000000 14 H 3.042947 2.320583 1.121520 0.000000 15 H 2.751606 3.078135 1.121900 1.795725 0.000000 16 C 2.648850 3.008013 1.531512 2.163469 2.176728 17 H 3.696792 3.683415 2.156786 2.273092 2.704296 18 H 2.486886 2.762185 2.186498 2.716692 3.078396 19 C 3.210111 4.195117 2.564137 3.428103 2.612908 20 H 2.773955 4.115759 2.647016 3.699478 2.471304 21 H 4.108585 4.931447 2.979602 3.660450 2.708643 22 C 4.074348 5.156150 3.904624 4.713174 4.117967 23 H 4.847613 5.643515 4.361070 4.962928 4.660459 24 H 3.680610 4.808285 4.035733 4.872838 4.461018 25 C 5.045179 6.386724 5.050475 5.953181 5.000964 26 H 5.416125 6.704911 5.078275 5.936978 4.805690 27 H 6.013710 7.300805 6.034891 6.878676 6.051201 28 C 4.732511 6.343838 5.289204 6.334030 5.187381 29 H 5.392223 7.052455 5.861405 6.919212 5.556517 30 H 5.264669 6.881070 6.090806 7.127894 6.121405 31 C 3.280739 4.957175 4.115917 5.207824 4.110857 32 C 2.692442 4.267919 3.084053 4.191060 2.843629 33 C 2.903514 4.572953 4.379492 5.428121 4.648513 34 C 1.528380 3.132912 2.500901 3.578433 2.437971 35 H 3.464054 4.815310 3.199236 4.208742 2.654046 36 C 1.836142 3.490336 3.802832 4.787822 4.167518 37 H 3.753287 5.288657 5.280312 6.277569 5.643819 38 C 1.973173 3.575500 3.708605 4.693669 3.754919 39 H 1.386965 2.414433 1.610943 2.601878 1.611509 40 H 1.890879 3.099511 3.971939 4.797409 4.574589 16 17 18 19 20 16 C 0.000000 17 H 1.121395 0.000000 18 H 1.121862 1.789047 0.000000 19 C 1.527706 2.147576 2.203142 0.000000 20 H 2.176923 3.051313 2.753590 1.124694 0.000000 21 H 2.159650 2.319929 3.076470 1.121764 1.803635 22 C 2.574698 2.998524 2.690966 1.525015 2.165482 23 H 2.876776 2.887819 2.948589 2.191474 3.110938 24 H 2.764967 3.381489 2.436229 2.150126 2.529062 25 C 3.919235 4.366219 4.148195 2.531729 2.700265 26 H 4.092832 4.421287 4.593969 2.597264 2.743575 27 H 4.779671 5.090647 4.888521 3.503200 3.801234 28 C 4.454366 5.188822 4.586171 3.126688 2.722856 29 H 5.196865 5.911132 5.488114 3.777525 3.220634 30 H 5.179152 5.920772 5.094972 3.992594 3.665041 31 C 3.521859 4.463446 3.597487 2.491605 1.786122 32 C 2.873585 3.834990 3.303366 1.958568 0.850717 33 C 3.880011 4.909185 3.573685 3.330719 2.738455 34 C 2.919155 3.989484 3.196626 2.773440 1.884481 35 H 3.006840 3.748750 3.728789 1.878879 1.025220 36 C 3.782985 4.890263 3.444579 3.717973 3.041284 37 H 4.620076 5.573946 4.132518 4.093399 3.670529 38 C 4.173383 5.278823 4.172630 4.072297 3.150786 39 H 2.522404 3.486555 2.939819 2.851293 2.264122 40 H 3.965040 5.008454 3.370980 4.248847 3.784208 21 22 23 24 25 21 H 0.000000 22 C 2.160083 0.000000 23 H 2.504839 1.121749 0.000000 24 H 3.078126 1.122346 1.805176 0.000000 25 C 2.803011 1.529814 2.186590 2.171503 0.000000 26 H 2.416942 2.145155 2.649869 3.058308 1.122163 27 H 3.704539 2.228917 2.447151 2.711952 1.122546 28 C 3.629471 2.496316 3.455302 2.613508 1.521058 29 H 4.043143 3.398146 4.313899 3.689396 2.201255 30 H 4.606146 3.077614 3.913790 2.871022 2.173377 31 C 3.293670 2.417810 3.535376 2.255548 2.353354 32 C 2.595462 2.736062 3.782860 2.896493 2.981803 33 C 4.334082 3.158752 4.175129 2.475631 3.420281 34 C 3.500950 3.767621 4.725966 3.653447 4.345447 35 H 2.005525 2.869242 3.779869 3.397715 2.951620 36 C 4.734498 4.038286 5.000241 3.386336 4.605763 37 H 5.106057 3.556354 4.447705 2.683094 3.713648 38 C 4.882108 4.788299 5.803750 4.416433 5.215948 39 H 3.447736 4.100464 4.893762 4.077817 4.917159 40 H 5.317888 4.509556 5.328880 3.706260 5.297086 26 27 28 29 30 26 H 0.000000 27 H 1.811668 0.000000 28 C 2.127454 2.206984 0.000000 29 H 2.301794 2.793924 1.124496 0.000000 30 H 3.012093 2.382855 1.124077 1.824404 0.000000 31 C 2.889146 3.295032 1.485520 2.202377 2.141439 32 C 3.080717 4.083890 2.539693 2.912471 3.444503 33 C 4.166897 4.169877 2.533725 3.335001 2.624570 34 C 4.519664 5.417563 3.844959 4.257459 4.568687 35 H 2.653758 4.064797 2.838929 2.961226 3.907752 36 C 5.197161 5.469129 3.833258 4.500037 4.075957 37 H 4.634403 4.207813 2.830354 3.703254 2.471410 38 C 5.539226 6.212453 4.360537 4.723557 4.833384 39 H 4.995912 5.991111 4.684132 5.124588 5.460868 40 H 5.971310 6.080861 4.679622 5.455169 4.806851 31 32 33 34 35 31 C 0.000000 32 C 1.393803 0.000000 33 C 1.397355 2.331032 0.000000 34 C 2.437876 1.479443 2.600853 0.000000 35 H 2.181284 1.073994 3.343959 2.223010 0.000000 36 C 2.431812 2.595561 1.472417 1.961566 3.654080 37 H 2.184622 3.341158 1.073849 3.656664 4.298449 38 C 2.948074 2.529647 2.549571 1.443924 3.416724 39 H 3.328548 2.218399 3.496463 1.076927 2.634993 40 H 3.330487 3.499870 2.213099 2.705581 4.524955 36 37 38 39 40 36 C 0.000000 37 H 2.218302 0.000000 38 C 1.466050 3.453191 0.000000 39 H 2.707850 4.511203 2.197129 0.000000 40 H 1.076973 2.619645 2.210378 3.143714 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0428392 0.4438816 0.3488838 Leave Link 202 at Tue Nov 17 20:39:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:39:33 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= 582.976665742 ECS= 7.103052882 EG= 0.829971125 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 590.909689748 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.3495412570 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:39:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 20:39:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:39:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:39:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.744512927335109 DIIS: error= 6.81D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.744512927335109 IErMin= 1 ErrMin= 6.81D-03 ErrMax= 6.81D-03 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-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=1.10D-03 MaxDP=1.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.735193461895165 Delta-E= -0.009319465440 Rises=F Damp=F DIIS: error= 2.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.735193461895165 IErMin= 2 ErrMin= 2.84D-03 ErrMax= 2.84D-03 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.84D-02 Coeff-Com: -0.530D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D+00 0.151D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.64D-04 MaxDP=8.93D-03 DE=-9.32D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.732999854463742 Delta-E= -0.002193607431 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.732999854463742 IErMin= 3 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 1.85D-05 BMatP= 3.98D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: 0.216D+00-0.763D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.215D+00-0.759D+00 0.154D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=3.05D-03 DE=-2.19D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.732860663630504 Delta-E= -0.000139190833 Rises=F Damp=F DIIS: error= 8.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.732860663630504 IErMin= 4 ErrMin= 8.86D-05 ErrMax= 8.86D-05 EMaxC= 1.00D-01 BMatC= 9.84D-07 BMatP= 1.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.950D-01 0.348D+00-0.830D+00 0.158D+01 Coeff: -0.950D-01 0.348D+00-0.830D+00 0.158D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=7.02D-04 DE=-1.39D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.732851494060924 Delta-E= -0.000009169570 Rises=F Damp=F DIIS: error= 3.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.732851494060924 IErMin= 5 ErrMin= 3.48D-05 ErrMax= 3.48D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 9.84D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.906D-02 0.736D-02-0.321D+00 0.131D+01 Coeff: -0.318D-02 0.906D-02 0.736D-02-0.321D+00 0.131D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=2.33D-05 MaxDP=2.79D-04 DE=-9.17D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.732850114675102 Delta-E= -0.000001379386 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.732850114675102 IErMin= 6 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.900D-02-0.322D-01 0.660D-01 0.702D-02-0.693D+00 0.164D+01 Coeff: 0.900D-02-0.322D-01 0.660D-01 0.702D-02-0.693D+00 0.164D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=2.29D-04 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.732849556257520 Delta-E= -0.000000558418 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.732849556257520 IErMin= 7 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-02 0.333D-01-0.778D-01 0.131D+00 0.453D-01-0.862D+00 Coeff-Com: 0.174D+01 Coeff: -0.907D-02 0.333D-01-0.778D-01 0.131D+00 0.453D-01-0.862D+00 Coeff: 0.174D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.11D-04 DE=-5.58D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.732849223946005 Delta-E= -0.000000332312 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.732849223946005 IErMin= 8 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 8.18D-09 BMatP= 1.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-02 0.913D-02-0.219D-01 0.444D-01-0.538D-01 0.505D-01 Coeff-Com: -0.530D+00 0.150D+01 Coeff: -0.248D-02 0.913D-02-0.219D-01 0.444D-01-0.538D-01 0.505D-01 Coeff: -0.530D+00 0.150D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.77D-04 DE=-3.32D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.732849006826314 Delta-E= -0.000000217120 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.732849006826314 IErMin= 9 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 8.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.664D-02-0.164D-01 0.423D-01-0.986D-01 0.184D+00 Coeff-Com: -0.356D+00-0.398D+00 0.164D+01 Coeff: -0.180D-02 0.664D-02-0.164D-01 0.423D-01-0.986D-01 0.184D+00 Coeff: -0.356D+00-0.398D+00 0.164D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.06D-04 DE=-2.17D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.732848799127851 Delta-E= -0.000000207698 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.732848799127851 IErMin=10 ErrMin= 8.62D-06 ErrMax= 8.62D-06 EMaxC= 1.00D-01 BMatC= 4.77D-09 BMatP= 6.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-02 0.100D-01-0.246D-01 0.559D-01-0.952D-01 0.837D-01 Coeff-Com: 0.201D-01-0.483D+00 0.117D+00 0.132D+01 Coeff: -0.270D-02 0.100D-01-0.246D-01 0.559D-01-0.952D-01 0.837D-01 Coeff: 0.201D-01-0.483D+00 0.117D+00 0.132D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.79D-04 DE=-2.08D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.732848651878157 Delta-E= -0.000000147250 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.732848651878157 IErMin=11 ErrMin= 6.60D-06 ErrMax= 6.60D-06 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 4.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.606D-02-0.152D-01 0.383D-01-0.871D-01 0.114D+00 Coeff-Com: -0.427D-02-0.125D+00-0.534D+00 0.146D+00 0.146D+01 Coeff: -0.163D-02 0.606D-02-0.152D-01 0.383D-01-0.871D-01 0.114D+00 Coeff: -0.427D-02-0.125D+00-0.534D+00 0.146D+00 0.146D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=2.34D-04 DE=-1.47D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.732848510758458 Delta-E= -0.000000141120 Rises=F Damp=F DIIS: error= 4.36D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.732848510758458 IErMin=12 ErrMin= 4.36D-06 ErrMax= 4.36D-06 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 3.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.819D-02-0.201D-01 0.466D-01-0.830D-01 0.630D-01 Coeff-Com: 0.381D-01-0.102D+00-0.306D-01-0.396D+00 0.690D+00 0.788D+00 Coeff: -0.222D-02 0.819D-02-0.201D-01 0.466D-01-0.830D-01 0.630D-01 Coeff: 0.381D-01-0.102D+00-0.306D-01-0.396D+00 0.690D+00 0.788D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=7.69D-05 DE=-1.41D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.732848470145882 Delta-E= -0.000000040613 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.732848470145882 IErMin=13 ErrMin= 3.41D-06 ErrMax= 3.41D-06 EMaxC= 1.00D-01 BMatC= 9.59D-10 BMatP= 2.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-04 0.146D-03-0.360D-03 0.301D-02-0.126D-01 0.230D-01 Coeff-Com: -0.389D-01 0.403D-01-0.862D-01-0.760D-01-0.615D+00 0.788D-01 Coeff-Com: 0.168D+01 Coeff: -0.384D-04 0.146D-03-0.360D-03 0.301D-02-0.126D-01 0.230D-01 Coeff: -0.389D-01 0.403D-01-0.862D-01-0.760D-01-0.615D+00 0.788D-01 Coeff: 0.168D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=2.77D-04 DE=-4.06D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.732848402435934 Delta-E= -0.000000067710 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.732848402435934 IErMin=14 ErrMin= 2.95D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 9.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.808D-03-0.193D-02 0.628D-02-0.174D-01 0.240D-01 Coeff-Com: -0.344D-01 0.477D-01-0.699D-01-0.751D-01-0.547D+00-0.355D-01 Coeff-Com: 0.155D+01 0.149D+00 Coeff: -0.220D-03 0.808D-03-0.193D-02 0.628D-02-0.174D-01 0.240D-01 Coeff: -0.344D-01 0.477D-01-0.699D-01-0.751D-01-0.547D+00-0.355D-01 Coeff: 0.155D+01 0.149D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.05D-05 DE=-6.77D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.732848396116879 Delta-E= -0.000000006319 Rises=F Damp=F DIIS: error= 9.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.732848396116879 IErMin=15 ErrMin= 9.20D-07 ErrMax= 9.20D-07 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 9.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.528D-03-0.131D-02 0.264D-02-0.354D-02-0.457D-02 Coeff-Com: 0.328D-01-0.143D-01 0.458D-01-0.121D-01 0.194D+00-0.315D-01 Coeff-Com: -0.819D+00 0.327D-01 0.158D+01 Coeff: -0.143D-03 0.528D-03-0.131D-02 0.264D-02-0.354D-02-0.457D-02 Coeff: 0.328D-01-0.143D-01 0.458D-01-0.121D-01 0.194D+00-0.315D-01 Coeff: -0.819D+00 0.327D-01 0.158D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=5.22D-06 MaxDP=7.54D-05 DE=-6.32D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.732848391514494 Delta-E= -0.000000004602 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.732848391514494 IErMin=16 ErrMin= 8.04D-07 ErrMax= 8.04D-07 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.498D-03-0.121D-02 0.257D-02-0.338D-02-0.378D-02 Coeff-Com: 0.256D-01-0.114D-01 0.323D-01-0.342D-02 0.144D+00-0.185D-01 Coeff-Com: -0.598D+00-0.586D-01 0.112D+01 0.372D+00 Coeff: -0.136D-03 0.498D-03-0.121D-02 0.257D-02-0.338D-02-0.378D-02 Coeff: 0.256D-01-0.114D-01 0.323D-01-0.342D-02 0.144D+00-0.185D-01 Coeff: -0.598D+00-0.586D-01 0.112D+01 0.372D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.48D-07 MaxDP=2.84D-06 DE=-4.60D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.732848391088737 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.732848391088737 IErMin=17 ErrMin= 1.92D-07 ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 9.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.123D-04 0.215D-04 0.218D-03-0.141D-02 0.366D-02 Coeff-Com: -0.973D-02 0.958D-02-0.865D-02-0.370D-02-0.584D-01 0.657D-02 Coeff-Com: 0.233D+00 0.237D-01-0.615D+00-0.112D+00 0.153D+01 Coeff: 0.377D-05-0.123D-04 0.215D-04 0.218D-03-0.141D-02 0.366D-02 Coeff: -0.973D-02 0.958D-02-0.865D-02-0.370D-02-0.584D-01 0.657D-02 Coeff: 0.233D+00 0.237D-01-0.615D+00-0.112D+00 0.153D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=6.64D-07 MaxDP=1.06D-05 DE=-4.26D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.732848390991649 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 6.85D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.732848390991649 IErMin=18 ErrMin= 6.85D-08 ErrMax= 6.85D-08 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 4.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.550D-05-0.203D-04 0.443D-04 0.661D-04-0.650D-03 0.183D-02 Coeff-Com: -0.603D-02 0.569D-02-0.553D-02-0.234D-02-0.356D-01 0.354D-02 Coeff-Com: 0.147D+00 0.121D-01-0.366D+00-0.931D-01 0.822D+00 0.518D+00 Coeff: 0.550D-05-0.203D-04 0.443D-04 0.661D-04-0.650D-03 0.183D-02 Coeff: -0.603D-02 0.569D-02-0.553D-02-0.234D-02-0.356D-01 0.354D-02 Coeff: 0.147D+00 0.121D-01-0.366D+00-0.931D-01 0.822D+00 0.518D+00 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=3.90D-07 DE=-9.71D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.732848390981872 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.732848390981872 IErMin=19 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-05 0.222D-04-0.470D-04-0.319D-04 0.648D-03-0.176D-02 Coeff-Com: 0.290D-02-0.288D-02 0.257D-02 0.116D-02 0.125D-01-0.126D-02 Coeff-Com: -0.518D-01-0.602D-02 0.146D+00 0.363D-01-0.445D+00-0.153D+00 Coeff-Com: 0.146D+01 Coeff: -0.611D-05 0.222D-04-0.470D-04-0.319D-04 0.648D-03-0.176D-02 Coeff: 0.290D-02-0.288D-02 0.257D-02 0.116D-02 0.125D-01-0.126D-02 Coeff: -0.518D-01-0.602D-02 0.146D+00 0.363D-01-0.445D+00-0.153D+00 Coeff: 0.146D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.24D-08 MaxDP=6.22D-07 DE=-9.78D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.732848390981189 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.732848390981189 IErMin=20 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 1.65D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-05-0.154D-04 0.319D-04-0.253D-05-0.298D-03 0.876D-03 Coeff-Com: -0.105D-02 0.778D-03-0.416D-03-0.366D-04-0.600D-03-0.155D-03 Coeff-Com: 0.329D-02 0.855D-03-0.126D-01-0.442D-02 0.613D-01 0.418D-01 Coeff-Com: -0.503D+00 0.141D+01 Coeff: 0.430D-05-0.154D-04 0.319D-04-0.253D-05-0.298D-03 0.876D-03 Coeff: -0.105D-02 0.778D-03-0.416D-03-0.366D-04-0.600D-03-0.155D-03 Coeff: 0.329D-02 0.855D-03-0.126D-01-0.442D-02 0.613D-01 0.418D-01 Coeff: -0.503D+00 0.141D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=1.59D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=9.70D-09 MaxDP=1.59D-07 DE=-6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.732848390981 A.U. after 21 cycles Convg = 0.9698D-08 -V/T = 1.0051 KE=-1.447375961077D+02 PE=-1.150947851111D+03 EE= 6.180687543529D+02 Leave Link 502 at Tue Nov 17 20:39:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:39:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:39:34 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.1010202375 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:39:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.767D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:39:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:39:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.901495953067 Leave Link 401 at Tue Nov 17 20:39:35 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:39:37 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 -0.000900 CU -0.000937 UV -0.001020 TOTAL -230.561623 ITN= 1 MaxIt= 64 E= -230.5587666729 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5626240870 DE=-3.86D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5631830329 DE=-5.59D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5633081517 DE=-1.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5633402136 DE=-3.21D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5633469037 DE=-6.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5633464514 DE= 4.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5633443383 DE= 2.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5633422111 DE= 2.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5633404899 DE= 1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5633392027 DE= 1.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5633382761 DE= 9.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5633376213 DE= 6.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5633371633 DE= 4.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5633368447 DE= 3.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5633366236 DE= 2.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5633364703 DE= 1.53D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5633363640 DE= 1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5633362902 DE= 7.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5633362389 DE= 5.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5633362033 DE= 3.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5633361784 DE= 2.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5633361611 DE= 1.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5633361489 DE= 1.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5633361405 DE= 8.48D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5712798277 ( 4) 0.7109600 ( 1) 0.4899091 ( 6) 0.2118543 ( 20) 0.1740156 ( 3)-0.1401439 ( 2)-0.1293477 ( 47)-0.1251540 ( 13) 0.0962034 ( 5) 0.0950875 ( 37) 0.0922333 ( 22)-0.0888015 ( 9)-0.0859114 ( 31)-0.0849499 ( 24) 0.0764933 ( 7)-0.0752030 ( 58) 0.0676720 ( 137)-0.0673308 ( 64) 0.0645378 ( 21)-0.0632386 ( 113) 0.0584122 ( 71)-0.0545529 ( 70)-0.0533024 ( 106) 0.0480032 ( 36)-0.0424598 ( 101)-0.0411927 ( 17)-0.0383892 ( 76) 0.0381633 ( 43)-0.0359757 ( 69)-0.0356625 ( 45)-0.0343135 ( 19) 0.0343127 ( 26) 0.0341701 ( 30) 0.0334320 ( 32) 0.0334090 ( 73) 0.0304595 ( 23) 0.0292498 ( 41)-0.0283193 ( 66)-0.0279390 ( 67) 0.0277706 ( 99)-0.0260170 ( 78)-0.0256783 ( 107)-0.0253332 ( 166)-0.0235663 ( 39) 0.0234898 ( 125)-0.0226511 ( 28) 0.0223708 ( 105)-0.0223064 ( 57) 0.0221295 ( 48) 0.0219574 ( 154)-0.0214539 ( ( 2) EIGENVALUE -230.5633361345 ( 1) 0.6879244 ( 4)-0.4979120 ( 3)-0.2096661 ( 2)-0.1987244 ( 13) 0.1628884 ( 6)-0.1431809 ( 9)-0.1370038 ( 31)-0.1274747 ( 20)-0.1186508 ( 64) 0.0930223 ( 47) 0.0832099 ( 36)-0.0715914 ( 17)-0.0674688 ( 37)-0.0661086 ( 22) 0.0591491 ( 101)-0.0574926 ( 30) 0.0555468 ( 5)-0.0532721 ( 69)-0.0520407 ( 43)-0.0515446 ( 24)-0.0514078 ( 7) 0.0482789 ( 137) 0.0471068 ( 23) 0.0470166 ( 41)-0.0467489 ( 58)-0.0461399 ( 73) 0.0418050 ( 113)-0.0412129 ( 21) 0.0402410 ( 67) 0.0399789 ( 71) 0.0390814 ( 78)-0.0378172 ( 70) 0.0377093 ( 48) 0.0348247 ( 57) 0.0341035 ( 106)-0.0334920 ( 105)-0.0330177 ( 42) 0.0320041 ( 62) 0.0291253 ( 33)-0.0285532 ( 76)-0.0268484 ( 84)-0.0254803 ( 85)-0.0243302 ( 38)-0.0238640 ( 88)-0.0235783 ( 19)-0.0232765 ( 60)-0.0223312 ( 160)-0.0222646 ( 50)-0.0221380 ( 32)-0.0218926 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192902D+01 2 -0.139794D-02 0.153666D+01 3 0.133331D-03 0.224735D+00 0.174833D+01 4 -0.205570D-01 0.924781D+00 -0.153939D+00 0.534259D+00 5 0.506666D-01 0.135584D+00 -0.300403D+00 0.141363D+00 0.171286D+00 6 0.347173D-03 -0.897902D-01 -0.239689D-01 -0.153775D-01 -0.261359D-02 6 6 0.804388D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192280D+01 2 0.139785D-02 0.125480D+01 3 -0.133330D-03 -0.224735D+00 0.179181D+01 4 0.205570D-01 -0.924781D+00 0.153939D+00 0.785909D+00 5 -0.506667D-01 -0.135584D+00 0.300403D+00 -0.141363D+00 0.158112D+00 6 -0.347170D-03 0.897902D-01 0.239689D-01 0.153775D-01 0.261363D-02 6 6 0.865706D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192591D+01 2 -0.442953D-07 0.139573D+01 3 0.370232D-09 0.410406D-07 0.177007D+01 4 0.321763D-09 -0.321838D-07 -0.688989D-08 0.660084D+00 5 -0.425101D-07 0.132395D-07 0.234133D-07 -0.335323D-07 0.164699D+00 6 0.132863D-08 -0.146319D-07 -0.198247D-08 0.917517D-09 0.228823D-07 6 6 0.835047D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 20:45:06 2009, MaxMem= 104857600 cpu: 329.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:45:06 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 20:45:07 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= -0.0079437 Derivative Coupling -0.0000018489 -0.0011100516 0.0026916535 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002388272 0.0003166632 0.0001035725 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004394945 0.0187368825 0.0097357856 -0.0000960832 -0.0117167850 -0.0082961359 0.0253474271 -0.0135576637 0.0191792923 0.0072043021 0.0369421032 0.0052255672 0.0004502420 -0.0013040414 0.0023048383 0.0002794733 -0.0176212629 -0.0633916213 -0.0042242017 -0.0053107754 0.0053761198 -0.0402127711 -0.0195330783 0.0323210807 0.0012328516 0.0137599335 0.0033657035 0.0106989305 0.0003980759 -0.0086158562 Unscaled Gradient Difference 0.0015850992 -0.0037874812 -0.0005814939 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004466373 -0.0014601853 -0.0008888735 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0408707818 -0.0605923179 -0.0512836122 0.0468019327 0.0188690073 0.0937036480 -0.0744829400 0.0455022414 -0.0211424509 -0.1159565052 0.0801493984 -0.0288200353 -0.0115092776 -0.0155058617 0.0086373864 0.0734257711 0.0264948177 0.0543905017 0.0094564021 0.0063400924 -0.0048366779 0.0144802735 -0.0983702246 -0.0372717456 0.0079308050 0.0101944009 -0.0023243772 0.0069510202 -0.0078338873 -0.0095822695 Gradient of iOther State 0.0010744332 -0.0015325419 0.0094262685 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011661926 -0.0000121107 0.0023379367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0098686759 0.0343059214 0.0233295069 -0.0100331883 -0.0146016119 -0.0341617187 0.0473797139 -0.0242005796 0.0252540771 0.0353905892 -0.0004608139 0.0138765131 0.0034759282 0.0033928752 -0.0007627834 -0.0261083831 -0.0156242416 -0.0655716048 -0.0068489498 -0.0064865655 0.0059636572 -0.0386365138 0.0125840575 0.0211932170 -0.0020161706 0.0098030505 0.0039039593 0.0073574097 0.0028325605 -0.0047890290 Gradient of iVec State. 0.0026595323 -0.0053200230 0.0088447746 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007195553 -0.0014722961 0.0014490632 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0310021058 -0.0262863966 -0.0279541054 0.0367687443 0.0042673954 0.0595419293 -0.0271032261 0.0213016618 0.0041116262 -0.0805659160 0.0796885845 -0.0149435222 -0.0080333494 -0.0121129865 0.0078746030 0.0473173879 0.0108705761 -0.0111811031 0.0026074523 -0.0001464731 0.0011269793 -0.0241562402 -0.0857861671 -0.0160785286 0.0059146344 0.0199974514 0.0015795821 0.0143084299 -0.0050013268 -0.0143712984 The angle between DerCp and UGrDif has cos=-0.256 and it is: 1.830 rad or :104.83 degrees. The length**2 of DerCp is:0.0111 and GrDif is:0.0694 But the length of DerCp is:0.1056 and GrDif is:0.2634 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1056) and UGrDif(L=0.2634) is 104.83 degs Angle of Force (L=0.1832) and UGrDif(L=0.2634) is 25.71 degs Angle of Force (L=0.1832) and DerCp (L=0.1056) is 80.06 degs Projected Gradient of iVec State. 0.0015456965 -0.0018239349 0.0072380396 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008549294 -0.0006821183 0.0019968753 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0025759979 0.0023116768 0.0008358576 0.0039124951 -0.0002331561 -0.0001714858 0.0063169851 -0.0005584199 0.0046228152 -0.0043784617 -0.0043687017 0.0014196783 -0.0002730215 -0.0002269700 0.0000714819 -0.0045517306 0.0054267971 -0.0019726255 -0.0008821211 -0.0006297545 0.0005035725 -0.0042275993 -0.0019474431 -0.0140615789 -0.0005885203 0.0025198314 0.0006942644 0.0014052093 0.0002121932 -0.0011768946 Projected Ivec Gradient: RMS= 0.00200 MAX= 0.01406 Leave Link 1003 at Tue Nov 17 20:46:28 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.085786167 RMS 0.016727090 Leave Link 716 at Tue Nov 17 20:46:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 20:46:28 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.224792024 ECS= 2.194556458 EG= 0.228574318 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.647922799 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 119.9323446342 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:46:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:46:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:46:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:46:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.218057005507149 DIIS: error= 6.59D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.218057005507149 IErMin= 1 ErrMin= 6.59D-03 ErrMax= 6.59D-03 EMaxC= 1.00D-01 BMatC= 1.12D-03 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-03 MaxDP=1.50D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213448721825074 Delta-E= -0.004608283682 Rises=F Damp=F DIIS: error= 2.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213448721825074 IErMin= 2 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 1.12D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: -0.648D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.629D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.88D-03 MaxDP=1.12D-02 DE=-4.61D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212114862704112 Delta-E= -0.001333859121 Rises=F Damp=F DIIS: error= 4.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212114862704112 IErMin= 3 ErrMin= 4.17D-04 ErrMax= 4.17D-04 EMaxC= 1.00D-01 BMatC= 9.13D-06 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03 Coeff-Com: 0.286D+00-0.862D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D+00-0.859D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.18D-04 MaxDP=2.96D-03 DE=-1.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212039588325197 Delta-E= -0.000075274379 Rises=F Damp=F DIIS: error= 7.80D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212039588325197 IErMin= 4 ErrMin= 7.80D-05 ErrMax= 7.80D-05 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 9.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D+00 0.429D+00-0.919D+00 0.163D+01 Coeff: -0.137D+00 0.429D+00-0.919D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=9.23D-04 DE=-7.53D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212033380231361 Delta-E= -0.000006208094 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212033380231361 IErMin= 5 ErrMin= 5.29D-05 ErrMax= 5.29D-05 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 5.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-01-0.188D+00 0.418D+00-0.920D+00 0.163D+01 Coeff: 0.599D-01-0.188D+00 0.418D+00-0.920D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.37D-05 MaxDP=5.81D-04 DE=-6.21D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212031169959815 Delta-E= -0.000002210272 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212031169959815 IErMin= 6 ErrMin= 3.74D-05 ErrMax= 3.74D-05 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-01 0.500D-01-0.132D+00 0.488D+00-0.201D+01 0.262D+01 Coeff: -0.152D-01 0.500D-01-0.132D+00 0.488D+00-0.201D+01 0.262D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=8.31D-04 DE=-2.21D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212028835013058 Delta-E= -0.000002334947 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212028835013058 IErMin= 7 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.527D-01 0.126D+00-0.414D+00 0.176D+01-0.304D+01 Coeff-Com: 0.260D+01 Coeff: 0.165D-01-0.527D-01 0.126D+00-0.414D+00 0.176D+01-0.304D+01 Coeff: 0.260D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=7.64D-04 DE=-2.33D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212027529876991 Delta-E= -0.000001305136 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212027529876991 IErMin= 8 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 8.39D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-02-0.808D-02 0.982D-02 0.471D-01-0.491D+00 0.105D+01 Coeff-Com: -0.153D+01 0.192D+01 Coeff: 0.300D-02-0.808D-02 0.982D-02 0.471D-01-0.491D+00 0.105D+01 Coeff: -0.153D+01 0.192D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.94D-05 MaxDP=4.31D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212027193145346 Delta-E= -0.000000336732 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212027193145346 IErMin= 9 ErrMin= 5.86D-06 ErrMax= 5.86D-06 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 8.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.433D-02 0.142D-01-0.721D-01 0.382D+00-0.647D+00 Coeff-Com: 0.610D+00-0.895D+00 0.161D+01 Coeff: 0.117D-02-0.433D-02 0.142D-01-0.721D-01 0.382D+00-0.647D+00 Coeff: 0.610D+00-0.895D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.32D-05 MaxDP=1.74D-04 DE=-3.37D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212027143060581 Delta-E= -0.000000050085 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212027143060581 IErMin=10 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.277D-02 0.393D-02 0.817D-02-0.108D+00 0.208D+00 Coeff-Com: -0.182D+00 0.188D+00-0.576D+00 0.146D+01 Coeff: 0.100D-02-0.277D-02 0.393D-02 0.817D-02-0.108D+00 0.208D+00 Coeff: -0.182D+00 0.188D+00-0.576D+00 0.146D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.54D-06 MaxDP=5.03D-05 DE=-5.01D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212027139069548 Delta-E= -0.000000003991 Rises=F Damp=F DIIS: error= 7.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212027139069548 IErMin=11 ErrMin= 7.10D-07 ErrMax= 7.10D-07 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-03 0.592D-03-0.758D-03-0.235D-02 0.300D-01-0.564D-01 Coeff-Com: 0.506D-01-0.543D-01 0.160D+00-0.599D+00 0.147D+01 Coeff: -0.222D-03 0.592D-03-0.758D-03-0.235D-02 0.300D-01-0.564D-01 Coeff: 0.506D-01-0.543D-01 0.160D+00-0.599D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.24D-05 DE=-3.99D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212027138784720 Delta-E= -0.000000000285 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212027138784720 IErMin=12 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-04-0.148D-03 0.131D-03 0.103D-02-0.106D-01 0.195D-01 Coeff-Com: -0.161D-01 0.149D-01-0.548D-01 0.219D+00-0.737D+00 0.156D+01 Coeff: 0.593D-04-0.148D-03 0.131D-03 0.103D-02-0.106D-01 0.195D-01 Coeff: -0.161D-01 0.149D-01-0.548D-01 0.219D+00-0.737D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=3.68D-06 DE=-2.85D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212027138758870 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.64D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212027138758870 IErMin=13 ErrMin= 4.64D-08 ErrMax= 4.64D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-04 0.112D-03-0.161D-03-0.269D-03 0.439D-02-0.839D-02 Coeff-Com: 0.694D-02-0.687D-02 0.254D-01-0.979D-01 0.321D+00-0.828D+00 Coeff-Com: 0.158D+01 Coeff: -0.411D-04 0.112D-03-0.161D-03-0.269D-03 0.439D-02-0.839D-02 Coeff: 0.694D-02-0.687D-02 0.254D-01-0.979D-01 0.321D+00-0.828D+00 Coeff: 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=7.04D-07 DE=-2.58D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212027138757307 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.97D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.212027138757307 IErMin=14 ErrMin= 7.97D-09 ErrMax= 7.97D-09 EMaxC= 1.00D-01 BMatC= 8.24D-15 BMatP= 1.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.429D-04 0.558D-04 0.166D-03-0.209D-02 0.395D-02 Coeff-Com: -0.337D-02 0.346D-02-0.119D-01 0.443D-01-0.140D+00 0.366D+00 Coeff-Com: -0.829D+00 0.157D+01 Coeff: 0.161D-04-0.429D-04 0.558D-04 0.166D-03-0.209D-02 0.395D-02 Coeff: -0.337D-02 0.346D-02-0.119D-01 0.443D-01-0.140D+00 0.366D+00 Coeff: -0.829D+00 0.157D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=8.61D-08 DE=-1.56D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.212027138757264 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.53D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.212027138757264 IErMin=15 ErrMin= 2.53D-09 ErrMax= 2.53D-09 EMaxC= 1.00D-01 BMatC= 5.43D-16 BMatP= 8.24D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-05 0.220D-04-0.327D-04-0.442D-04 0.784D-03-0.152D-02 Coeff-Com: 0.134D-02-0.144D-02 0.476D-02-0.173D-01 0.543D-01-0.142D+00 Coeff-Com: 0.332D+00-0.786D+00 0.156D+01 Coeff: -0.799D-05 0.220D-04-0.327D-04-0.442D-04 0.784D-03-0.152D-02 Coeff: 0.134D-02-0.144D-02 0.476D-02-0.173D-01 0.543D-01-0.142D+00 Coeff: 0.332D+00-0.786D+00 0.156D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=2.06D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.50D-09 MaxDP=2.06D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212027138757 A.U. after 16 cycles Convg = 0.4496D-08 -V/T = 1.0043 KE=-4.945821182361D+01 PE=-1.695845063779D+02 EE= 9.932240070609D+01 Leave Link 502 at Tue Nov 17 20:46:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:46:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212027138757 ONIOM: gridpoint 2 method: high system: model energy: -230.563336134517 ONIOM: gridpoint 3 method: low system: real energy: 0.732848390981 ONIOM: extrapolated energy = -230.042514882293 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1059) and UGrDif(L=0.2640) is 104.80 degs Angle of Force (L=0.1834) and UGrDif(L=0.2640) is 25.69 degs Angle of Force (L=0.1834) and DerCp (L=0.1059) is 79.88 degs Conical Intersection: SCoef= 0.06018103 EDif= -0.00794369 (' Scaled Projected Gradient of iVec State. ') 0.0011883058 -0.0014833611 0.0052073399 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005987221 -0.0005584909 0.0014063376 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0048208924 -0.0016304004 -0.0017627729 0.0067432779 0.0009483822 0.0055240522 0.0017250792 0.0022401690 0.0032780589 -0.0114160270 0.0003511571 -0.0003412925 -0.0009706230 -0.0011602261 0.0005859013 -0.0001121064 0.0070898785 0.0015352999 -0.0002956614 -0.0002280147 0.0001925297 -0.0027599821 -0.0083950669 -0.0144408425 -0.0001131373 0.0030889242 0.0005420895 0.0017887040 -0.0002629510 -0.0017267012 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:46:31 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 -0.001188306 0.001483361 -0.005207340 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 0.000598722 0.000558491 -0.001406338 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.004820892 0.001630400 0.001762773 32 6 -0.006743278 -0.000948382 -0.005524052 33 6 -0.001725079 -0.002240169 -0.003278059 34 6 0.011416027 -0.000351157 0.000341293 35 1 0.000970623 0.001160226 -0.000585901 36 6 0.000112106 -0.007089879 -0.001535300 37 1 0.000295661 0.000228015 -0.000192530 38 6 0.002759982 0.008395067 0.014440842 39 1 0.000113137 -0.003088924 -0.000542089 40 1 -0.001788704 0.000262951 0.001726701 ------------------------------------------------------------------- Cartesian Forces: Max 0.014440842 RMS 0.002321548 Leave Link 716 at Tue Nov 17 20:46:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009302998 RMS 0.001184632 Search for a local minimum. Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- 0.00129 0.00502 0.00523 0.00542 0.00588 Eigenvalues --- 0.00801 0.00889 0.01087 0.01280 0.01580 Eigenvalues --- 0.01824 0.01991 0.02041 0.02143 0.02491 Eigenvalues --- 0.02848 0.03051 0.03331 0.03502 0.03582 Eigenvalues --- 0.03605 0.03761 0.03826 0.04351 0.04622 Eigenvalues --- 0.04759 0.04938 0.04941 0.04953 0.04997 Eigenvalues --- 0.05108 0.05220 0.05405 0.05691 0.06404 Eigenvalues --- 0.06878 0.07755 0.07816 0.08087 0.08173 Eigenvalues --- 0.08211 0.08310 0.08577 0.08622 0.08665 Eigenvalues --- 0.08731 0.08795 0.09647 0.10196 0.11966 Eigenvalues --- 0.12064 0.12088 0.12270 0.12349 0.12463 Eigenvalues --- 0.12498 0.12793 0.13855 0.15914 0.15988 Eigenvalues --- 0.16039 0.16058 0.16182 0.17208 0.17528 Eigenvalues --- 0.19261 0.20089 0.21551 0.21828 0.21904 Eigenvalues --- 0.21948 0.22137 0.23337 0.23891 0.29200 Eigenvalues --- 0.29932 0.30148 0.30237 0.30432 0.30582 Eigenvalues --- 0.30630 0.30679 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 0.35040 0.36143 Eigenvalues --- 0.36483 0.36489 0.36494 0.37120 0.39814 Eigenvalues --- 0.42544 0.44953 0.82680 1.566981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 84.14 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.04318313 RMS(Int)= 0.00063820 Iteration 2 RMS(Cart)= 0.00099330 RMS(Int)= 0.00008640 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00008640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12388 0.00000 0.00000 -0.00002 -0.00002 2.12386 R2 2.12607 0.00001 0.00000 0.00008 0.00008 2.12615 R3 2.86592 0.00026 0.00000 0.00159 0.00156 2.86748 R4 2.78508 0.00384 0.00000 0.00311 0.00304 2.78812 R5 2.12084 0.00000 0.00000 0.00002 0.00002 2.12086 R6 2.12105 0.00000 0.00000 -0.00002 -0.00002 2.12102 R7 2.87707 -0.00016 0.00000 -0.00085 -0.00082 2.87625 R8 2.12105 0.00000 0.00000 0.00002 0.00002 2.12107 R9 2.11923 0.00000 0.00000 -0.00004 -0.00004 2.11919 R10 2.87550 -0.00028 0.00000 -0.00127 -0.00119 2.87431 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12537 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87783 -0.00023 0.00000 -0.00097 -0.00094 2.87689 R14 2.11937 0.00000 0.00000 0.00001 0.00001 2.11937 R15 2.12008 0.00001 0.00000 0.00002 0.00002 2.12011 R16 2.89414 -0.00035 0.00000 -0.00078 -0.00070 2.89344 R17 2.11913 0.00000 0.00000 -0.00001 -0.00001 2.11912 R18 2.12001 -0.00001 0.00000 -0.00002 -0.00002 2.11999 R19 2.88695 -0.00032 0.00000 -0.00065 -0.00062 2.88632 R20 2.12536 0.00000 0.00000 0.00001 0.00001 2.12537 R21 2.11983 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.88186 -0.00029 0.00000 -0.00088 -0.00080 2.88106 R23 2.11980 0.00000 0.00000 0.00003 0.00003 2.11983 R24 2.12093 0.00000 0.00000 -0.00001 -0.00001 2.12092 R25 2.89093 -0.00030 0.00000 -0.00036 -0.00034 2.89059 R26 2.12058 0.00000 0.00000 -0.00002 -0.00002 2.12056 R27 2.12130 0.00000 0.00000 0.00001 0.00001 2.12132 R28 2.87438 0.00013 0.00000 0.00135 0.00131 2.87569 R29 2.12499 0.00000 0.00000 -0.00007 -0.00007 2.12492 R30 2.12420 0.00000 0.00000 0.00004 0.00004 2.12424 R31 2.80723 -0.00028 0.00000 0.00041 0.00035 2.80758 R32 2.63391 0.00131 0.00000 0.00080 0.00076 2.63466 R33 2.64062 -0.00227 0.00000 -0.00437 -0.00434 2.63628 R34 2.79574 -0.00930 0.00000 -0.01040 -0.01048 2.78526 R35 2.02955 0.00006 0.00000 -0.00010 -0.00010 2.02945 R36 2.78246 -0.00511 0.00000 -0.00170 -0.00168 2.78078 R37 2.02928 0.00002 0.00000 -0.00008 -0.00008 2.02920 R38 2.72862 0.00521 0.00000 0.00436 0.00427 2.73289 R39 2.03510 0.00029 0.00000 0.00048 0.00048 2.03557 R40 2.77043 -0.00907 0.00000 -0.01216 -0.01215 2.75828 R41 2.03518 0.00018 0.00000 0.00045 0.00045 2.03563 A1 1.90334 0.00017 0.00000 -0.00262 -0.00267 1.90066 A2 1.88843 -0.00040 0.00000 -0.00390 -0.00374 1.88468 A3 1.93822 -0.00053 0.00000 -0.00170 -0.00159 1.93663 A4 2.04238 -0.00023 0.00000 0.00448 0.00453 2.04691 A5 1.62353 -0.00047 0.00000 0.00189 0.00208 1.62562 A6 2.05433 0.00142 0.00000 0.00229 0.00182 2.05615 A7 1.84228 -0.00007 0.00000 -0.00355 -0.00345 1.83883 A8 1.97484 -0.00034 0.00000 0.00115 0.00125 1.97609 A9 1.89684 0.00069 0.00000 0.00447 0.00412 1.90095 A10 1.88258 0.00011 0.00000 -0.00134 -0.00139 1.88119 A11 1.86778 -0.00019 0.00000 -0.00265 -0.00262 1.86515 A12 1.99053 -0.00020 0.00000 0.00116 0.00132 1.99185 A13 1.89205 0.00007 0.00000 0.00090 0.00091 1.89296 A14 1.92595 0.00011 0.00000 -0.00119 -0.00109 1.92486 A15 1.93960 -0.00030 0.00000 -0.00114 -0.00134 1.93826 A16 1.88410 -0.00005 0.00000 0.00117 0.00114 1.88524 A17 1.86685 0.00018 0.00000 -0.00043 -0.00037 1.86648 A18 1.95251 0.00001 0.00000 0.00081 0.00086 1.95337 A19 1.88953 -0.00007 0.00000 -0.00050 -0.00054 1.88899 A20 1.91328 -0.00003 0.00000 0.00151 0.00145 1.91472 A21 1.98560 0.00017 0.00000 -0.00175 -0.00156 1.98404 A22 1.85324 0.00003 0.00000 -0.00046 -0.00043 1.85281 A23 1.91212 -0.00005 0.00000 0.00136 0.00126 1.91338 A24 1.90541 -0.00005 0.00000 -0.00008 -0.00009 1.90531 A25 1.86559 0.00026 0.00000 -0.00015 -0.00009 1.86549 A26 1.94197 0.00020 0.00000 -0.00018 -0.00018 1.94179 A27 1.99694 -0.00078 0.00000 0.00008 -0.00002 1.99691 A28 1.85606 -0.00012 0.00000 -0.00011 -0.00013 1.85593 A29 1.88977 0.00024 0.00000 0.00158 0.00160 1.89137 A30 1.90708 0.00023 0.00000 -0.00113 -0.00109 1.90600 A31 1.88105 0.00025 0.00000 0.00075 0.00077 1.88182 A32 1.92029 0.00008 0.00000 -0.00017 -0.00016 1.92013 A33 1.98783 -0.00052 0.00000 -0.00067 -0.00070 1.98713 A34 1.84635 -0.00008 0.00000 -0.00071 -0.00071 1.84564 A35 1.87328 0.00018 0.00000 0.00041 0.00045 1.87372 A36 1.94764 0.00014 0.00000 0.00041 0.00039 1.94803 A37 1.90900 0.00002 0.00000 0.00020 0.00013 1.90913 A38 1.88886 0.00002 0.00000 -0.00064 -0.00064 1.88822 A39 2.00720 -0.00005 0.00000 0.00022 0.00034 2.00754 A40 1.86422 -0.00001 0.00000 0.00026 0.00027 1.86449 A41 1.89683 -0.00009 0.00000 -0.00047 -0.00051 1.89632 A42 1.89254 0.00012 0.00000 0.00044 0.00041 1.89296 A43 1.93496 0.00017 0.00000 0.00121 0.00127 1.93623 A44 1.87878 0.00008 0.00000 -0.00097 -0.00094 1.87784 A45 1.95379 -0.00042 0.00000 -0.00137 -0.00152 1.95226 A46 1.86937 -0.00006 0.00000 0.00014 0.00011 1.86948 A47 1.92255 0.00013 0.00000 0.00016 0.00025 1.92280 A48 1.90162 0.00012 0.00000 0.00087 0.00087 1.90249 A49 1.86698 -0.00008 0.00000 -0.00416 -0.00411 1.86287 A50 1.98035 -0.00009 0.00000 0.00328 0.00343 1.98377 A51 1.91665 0.00030 0.00000 0.00213 0.00173 1.91837 A52 1.87839 0.00005 0.00000 -0.00134 -0.00139 1.87700 A53 1.85378 -0.00012 0.00000 -0.00423 -0.00416 1.84962 A54 1.96040 -0.00006 0.00000 0.00328 0.00341 1.96381 A55 1.95034 -0.00037 0.00000 0.00001 0.00010 1.95044 A56 1.91266 -0.00015 0.00000 -0.00174 -0.00156 1.91111 A57 1.79799 0.00096 0.00000 0.00560 0.00508 1.80306 A58 1.89295 0.00014 0.00000 -0.00234 -0.00242 1.89053 A59 1.99635 -0.00028 0.00000 0.00247 0.00266 1.99901 A60 1.91134 -0.00028 0.00000 -0.00394 -0.00383 1.90751 A61 2.15983 -0.00143 0.00000 0.00013 -0.00001 2.15982 A62 2.14655 -0.00029 0.00000 0.00013 0.00025 2.14679 A63 1.97681 0.00172 0.00000 -0.00025 -0.00023 1.97658 A64 2.02564 -0.00133 0.00000 -0.00218 -0.00218 2.02346 A65 2.15926 0.00047 0.00000 0.00147 0.00144 2.16070 A66 2.09827 0.00086 0.00000 0.00065 0.00062 2.09889 A67 2.02167 -0.00024 0.00000 -0.00226 -0.00233 2.01933 A68 2.15965 0.00005 0.00000 0.00205 0.00209 2.16173 A69 2.10118 0.00019 0.00000 0.00024 0.00027 2.10145 A70 2.09149 -0.00187 0.00000 0.00486 0.00489 2.09638 A71 2.08699 0.00033 0.00000 -0.00390 -0.00398 2.08301 A72 2.10471 0.00154 0.00000 -0.00098 -0.00106 2.10365 A73 2.10092 -0.00064 0.00000 0.00002 0.00002 2.10094 A74 2.08864 0.00021 0.00000 -0.00060 -0.00066 2.08798 A75 2.09355 0.00043 0.00000 0.00076 0.00070 2.09425 A76 2.19488 -0.00318 0.00000 -0.00253 -0.00280 2.19208 A77 2.15256 -0.00167 0.00000 -0.00697 -0.00694 2.14562 A78 1.47938 0.00314 0.00000 -0.00505 -0.00503 1.47435 D1 2.53999 -0.00018 0.00000 -0.03225 -0.03220 2.50779 D2 0.48519 -0.00008 0.00000 -0.02901 -0.02901 0.45618 D3 -1.74472 -0.00012 0.00000 -0.03502 -0.03505 -1.77977 D4 0.38276 0.00009 0.00000 -0.02879 -0.02881 0.35395 D5 -1.67204 0.00019 0.00000 -0.02555 -0.02562 -1.69766 D6 2.38124 0.00015 0.00000 -0.03155 -0.03167 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0.00000 0.01106 0.01099 0.81250 D26 -1.21294 0.00005 0.00000 0.01107 0.01104 -1.20190 D27 2.93144 0.00001 0.00000 0.01127 0.01118 2.94262 D28 -1.26062 0.00000 0.00000 0.01086 0.01086 -1.24976 D29 3.00813 0.00003 0.00000 0.01087 0.01090 3.01903 D30 0.86932 -0.00001 0.00000 0.01107 0.01104 0.88036 D31 2.96289 -0.00005 0.00000 0.00925 0.00922 2.97210 D32 0.94845 -0.00003 0.00000 0.00926 0.00926 0.95770 D33 -1.19036 -0.00006 0.00000 0.00946 0.00940 -1.18096 D34 1.48917 0.00008 0.00000 0.01025 0.01026 1.49942 D35 -0.53030 -0.00004 0.00000 0.01056 0.01056 -0.51975 D36 -2.70221 0.00009 0.00000 0.01217 0.01219 -2.69003 D37 -2.67662 0.00006 0.00000 0.00940 0.00941 -2.66721 D38 1.58710 -0.00006 0.00000 0.00972 0.00971 1.59681 D39 -0.58481 0.00007 0.00000 0.01133 0.01134 -0.57347 D40 -0.65396 0.00003 0.00000 0.00956 0.00954 -0.64442 D41 -2.67343 -0.00009 0.00000 0.00988 0.00984 -2.66359 D42 1.43784 0.00005 0.00000 0.01149 0.01147 1.44931 D43 -2.51525 -0.00009 0.00000 0.00358 0.00355 -2.51170 D44 -0.50996 0.00000 0.00000 0.00307 0.00304 -0.50691 D45 1.69170 -0.00016 0.00000 0.00296 0.00290 1.69460 D46 -0.43702 -0.00007 0.00000 0.00455 0.00454 -0.43247 D47 1.56828 0.00001 0.00000 0.00404 0.00404 1.57232 D48 -2.51324 -0.00015 0.00000 0.00394 0.00389 -2.50935 D49 1.57760 0.00005 0.00000 0.00468 0.00468 1.58228 D50 -2.70029 0.00013 0.00000 0.00416 0.00417 -2.69612 D51 -0.49863 -0.00003 0.00000 0.00406 0.00403 -0.49460 D52 -0.60955 0.00014 0.00000 0.00973 0.00975 -0.59980 D53 1.41527 0.00015 0.00000 0.00979 0.00979 1.42506 D54 -2.74920 0.00029 0.00000 0.01002 0.01007 -2.73913 D55 -2.69020 0.00003 0.00000 0.00891 0.00891 -2.68129 D56 -0.66538 0.00003 0.00000 0.00897 0.00895 -0.65642 D57 1.45333 0.00017 0.00000 0.00921 0.00924 1.46257 D58 1.57767 -0.00006 0.00000 0.00930 0.00929 1.58696 D59 -2.68070 -0.00005 0.00000 0.00936 0.00934 -2.67136 D60 -0.56199 0.00008 0.00000 0.00960 0.00962 -0.55237 D61 -1.08855 -0.00008 0.00000 0.01184 0.01178 -1.07677 D62 0.95080 -0.00002 0.00000 0.01210 0.01206 0.96286 D63 3.04017 -0.00007 0.00000 0.01173 0.01163 3.05180 D64 3.04846 0.00000 0.00000 0.01178 0.01177 3.06023 D65 -1.19538 0.00007 0.00000 0.01204 0.01205 -1.18333 D66 0.89400 0.00001 0.00000 0.01167 0.01161 0.90561 D67 1.02815 0.00000 0.00000 0.01149 0.01149 1.03965 D68 3.06750 0.00006 0.00000 0.01175 0.01178 3.07928 D69 -1.12631 0.00001 0.00000 0.01138 0.01134 -1.11497 D70 0.71211 0.00007 0.00000 0.01553 0.01554 0.72765 D71 2.78078 0.00002 0.00000 0.01305 0.01311 2.79388 D72 -1.29243 0.00011 0.00000 0.02168 0.02176 -1.27066 D73 -1.44933 0.00005 0.00000 0.01483 0.01480 -1.43453 D74 0.61934 0.00001 0.00000 0.01234 0.01236 0.63170 D75 2.82932 0.00009 0.00000 0.02098 0.02102 2.85034 D76 2.78804 -0.00001 0.00000 0.01406 0.01400 2.80204 D77 -1.42648 -0.00006 0.00000 0.01157 0.01157 -1.41491 D78 0.78350 0.00002 0.00000 0.02021 0.02023 0.80373 D79 2.46905 0.00004 0.00000 -0.04149 -0.04159 2.42746 D80 -1.71541 -0.00013 0.00000 -0.04558 -0.04559 -1.76100 D81 0.31782 -0.00002 0.00000 -0.04799 -0.04807 0.26975 D82 0.45612 0.00006 0.00000 -0.03539 -0.03541 0.42071 D83 2.55484 -0.00011 0.00000 -0.03949 -0.03941 2.51543 D84 -1.69512 -0.00001 0.00000 -0.04189 -0.04188 -1.73700 D85 -1.59295 0.00011 0.00000 -0.03294 -0.03302 -1.62597 D86 0.50577 -0.00006 0.00000 -0.03704 -0.03702 0.46875 D87 2.53900 0.00004 0.00000 -0.03944 -0.03949 2.49951 D88 1.14430 -0.00014 0.00000 -0.00433 -0.00444 1.13986 D89 -1.99370 -0.00013 0.00000 -0.00774 -0.00777 -2.00147 D90 -0.97602 -0.00017 0.00000 -0.00947 -0.00949 -0.98551 D91 2.16916 -0.00017 0.00000 -0.01288 -0.01282 2.15634 D92 -3.10471 0.00006 0.00000 -0.00518 -0.00531 -3.11002 D93 0.04047 0.00006 0.00000 -0.00859 -0.00864 0.03184 D94 3.02355 0.00147 0.00000 -0.00502 -0.00487 3.01868 D95 -0.12429 0.00095 0.00000 -0.01638 -0.01631 -0.14060 D96 -0.12132 0.00147 0.00000 -0.00190 -0.00183 -0.12315 D97 3.01402 0.00094 0.00000 -0.01326 -0.01327 3.00075 D98 -3.01234 0.00017 0.00000 -0.00218 -0.00229 -3.01463 D99 0.16919 0.00009 0.00000 -0.00308 -0.00314 0.16605 D100 0.13250 0.00018 0.00000 -0.00527 -0.00530 0.12720 D101 -2.96916 0.00010 0.00000 -0.00617 -0.00615 -2.97531 D102 -0.72770 0.00181 0.00000 0.00606 0.00602 -0.72168 D103 2.41462 0.00195 0.00000 0.02400 0.02395 2.43857 D104 2.41990 0.00232 0.00000 0.01699 0.01703 2.43693 D105 -0.72095 0.00246 0.00000 0.03494 0.03496 -0.68600 D106 0.68810 -0.00018 0.00000 0.01564 0.01563 0.70373 D107 -2.44099 -0.00051 0.00000 -0.00121 -0.00114 -2.44213 D108 -2.49199 -0.00011 0.00000 0.01656 0.01650 -2.47549 D109 0.66211 -0.00044 0.00000 -0.00030 -0.00028 0.66183 D110 -2.81439 -0.00084 0.00000 -0.01465 -0.01463 -2.82901 D111 1.23692 0.00011 0.00000 -0.00015 -0.00018 1.23674 D112 0.32647 -0.00098 0.00000 -0.03278 -0.03277 0.29369 D113 -1.90541 -0.00003 0.00000 -0.01828 -0.01832 -1.92373 D114 2.79016 0.00255 0.00000 0.00255 0.00274 2.79290 D115 -1.22505 0.00024 0.00000 -0.00762 -0.00758 -1.23264 D116 -0.36397 0.00287 0.00000 0.01944 0.01956 -0.34441 D117 1.90400 0.00057 0.00000 0.00927 0.00924 1.91324 Item Value Threshold Converged? Maximum Force 0.009303 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.185617 0.001800 NO RMS Displacement 0.043161 0.001200 NO Predicted change in Energy=-4.268207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:46:33 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 -0.539183 1.874101 1.872074 2 1 0 -1.047154 0.889980 2.063430 3 1 0 -1.015343 2.661881 2.519027 4 6 0 -0.533254 2.114782 0.373889 5 1 0 -0.683172 3.220094 0.249821 6 1 0 -1.370486 1.593042 -0.161467 7 6 0 0.850519 1.792806 -0.172125 8 1 0 1.206136 0.839065 0.300889 9 1 0 0.803491 1.633421 -1.281171 10 6 0 1.851655 2.874308 0.204150 11 1 0 1.722214 3.108957 1.296453 12 1 0 1.612119 3.820470 -0.348941 13 6 0 3.299085 2.488979 -0.068112 14 1 0 3.510253 2.751114 -1.137929 15 1 0 3.448520 1.380610 0.020635 16 6 0 4.322277 3.207536 0.815716 17 1 0 5.233637 3.406565 0.193363 18 1 0 3.931147 4.215798 1.114003 19 6 0 4.768181 2.395297 2.029929 20 1 0 3.905036 1.778993 2.404221 21 1 0 5.561319 1.675119 1.697325 22 6 0 5.318775 3.218090 3.189344 23 1 0 6.235654 3.784890 2.878819 24 1 0 4.539709 3.976799 3.466951 25 6 0 5.624520 2.348526 4.410063 26 1 0 6.105800 1.410350 4.026106 27 1 0 6.338970 2.823504 5.133998 28 6 0 4.326547 1.912023 5.073731 29 1 0 4.368933 0.838664 5.406172 30 1 0 4.132059 2.553884 5.975830 31 6 0 3.300190 2.197014 4.038024 32 6 0 3.236302 1.540644 2.809651 33 6 0 2.299915 3.155362 4.202984 34 6 0 2.056947 1.841704 1.978471 35 1 0 3.990802 0.864338 2.453721 36 6 0 1.271005 3.191330 3.151586 37 1 0 2.273997 3.859756 5.013060 38 6 0 0.749379 1.950684 2.586617 39 1 0 2.177463 1.961831 0.914817 40 1 0 0.899870 4.140166 2.801805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123898 0.000000 3 H 1.125110 1.829812 0.000000 4 C 1.517406 2.149136 2.265689 0.000000 5 H 2.112850 2.975079 2.360347 1.122312 0.000000 6 H 2.214802 2.355633 2.907506 1.122398 1.813521 7 C 2.473183 3.068219 3.388072 1.522047 2.137147 8 H 2.566332 2.861199 3.630119 2.158300 3.039966 9 H 3.435645 3.894091 4.336749 2.181242 2.659255 10 C 3.081962 3.974616 3.690997 2.508681 2.558711 11 H 2.640099 3.630636 3.031301 2.631852 2.625580 12 H 3.653677 4.634548 4.058464 2.834515 2.446902 13 C 4.344502 5.098045 5.033634 3.875849 4.061278 14 H 5.121250 5.872178 5.819133 4.363537 4.441914 15 H 4.424153 4.962340 5.273490 4.064273 4.528477 16 C 5.150508 5.979853 5.629316 4.996549 5.037352 17 H 6.204189 7.019878 6.709174 5.912556 5.920016 18 H 5.103142 6.061844 5.371826 4.989279 4.798976 19 C 5.335230 6.007098 5.810287 5.561148 5.793646 20 H 4.476975 5.042883 5.000280 4.892179 5.269712 21 H 6.106247 6.665013 6.700849 6.252088 6.593624 22 C 6.152818 6.871159 6.393727 6.587132 6.683125 23 H 7.110771 7.879382 7.346262 7.408242 7.422990 24 H 5.723645 6.535393 5.786724 6.226483 6.180697 25 C 6.682641 7.221169 6.911005 7.366377 7.606196 26 H 7.000765 7.435565 7.385681 7.609989 7.976568 27 H 7.671408 8.229322 7.807056 8.389778 8.562882 28 C 5.824721 6.243649 5.968634 6.763675 7.076613 29 H 6.136088 6.364791 6.375747 7.140293 7.601508 30 H 6.254872 6.700724 6.201363 7.303404 7.511156 31 C 4.419999 4.950430 4.598617 5.303578 5.591453 32 C 3.904424 4.396386 4.406600 4.524613 4.973486 33 C 3.890404 4.573021 3.751023 4.875615 4.952827 34 C 2.598511 3.247836 3.225501 3.059150 3.520859 35 H 4.677467 5.053117 5.319484 5.133847 5.679154 36 C 2.578570 3.442987 2.430604 3.482802 3.498554 37 H 4.660751 5.343214 4.298240 5.696271 5.642912 38 C 1.475407 2.150895 1.903842 2.562857 3.020632 39 H 2.881701 3.586967 3.641095 2.768390 3.195103 40 H 2.840831 3.860027 2.435843 3.471426 3.140888 6 7 8 9 10 6 H 0.000000 7 C 2.229997 0.000000 8 H 2.724195 1.122421 0.000000 9 H 2.445720 1.121427 1.815499 0.000000 10 C 3.486763 1.521020 2.137351 2.201052 0.000000 11 H 3.740097 2.156114 2.531777 3.108923 1.124696 12 H 3.727267 2.173182 3.078291 2.511198 1.121833 13 C 4.755661 2.547734 2.690504 2.903701 1.522386 14 H 5.110403 2.987526 3.321910 2.931948 2.137124 15 H 4.827122 2.637550 2.323811 2.958849 2.194263 16 C 5.997419 3.876905 3.947789 4.388237 2.566910 17 H 6.857785 4.685032 4.777487 4.994445 3.423626 18 H 6.050867 4.124958 4.414653 4.710389 2.636610 19 C 6.567273 4.534327 4.254363 5.221361 3.474053 20 H 5.869282 3.995976 3.548455 4.819013 3.202561 21 H 7.177170 5.069549 4.649370 5.613386 4.174833 22 C 7.656038 5.770287 5.560281 6.548623 4.588081 23 H 8.479440 6.502026 6.373356 7.172359 5.215598 24 H 7.333357 5.623418 5.566151 6.480387 4.368866 25 C 8.390456 6.640509 6.219799 7.492920 5.674563 26 H 8.571114 6.737165 6.181449 7.505426 5.903242 27 H 9.433541 7.703270 7.324133 8.556414 6.666481 28 C 7.743723 6.294124 5.802433 7.271474 5.546522 29 H 8.031726 6.663860 6.005598 7.620012 6.127117 30 H 8.298653 7.010357 6.611096 8.036833 6.214114 31 C 6.309970 4.887702 4.493914 5.902963 4.153982 32 C 5.482042 3.827079 3.302677 4.760462 3.237984 33 C 5.912793 4.806131 4.667755 5.884858 4.033684 34 C 4.048267 2.466359 2.131536 3.498543 2.063161 35 H 6.009462 4.197439 3.519899 4.969895 3.698175 36 C 4.528612 3.630391 3.696463 4.721757 3.020768 37 H 6.722796 5.760618 5.698198 6.836395 4.926976 38 C 3.489083 2.765106 2.582416 3.881155 2.782848 39 H 3.725901 1.723599 1.606546 2.611134 1.201588 40 H 4.519219 3.789037 4.152788 4.792051 3.042385 11 12 13 14 15 11 H 0.000000 12 H 1.796021 0.000000 13 C 2.175530 2.167392 0.000000 14 H 3.041603 2.317096 1.121524 0.000000 15 H 2.755907 3.076015 1.121913 1.795651 0.000000 16 C 2.645969 3.012817 1.531143 2.164355 2.175606 17 H 3.692623 3.685214 2.157041 2.274205 2.705730 18 H 2.477452 2.770267 2.186048 2.719126 3.076796 19 C 3.213287 4.201294 2.562967 3.426998 2.609284 20 H 2.785797 4.123711 2.642667 3.694280 2.459390 21 H 4.117683 4.938210 2.982757 3.661053 2.713291 22 C 4.065734 5.159614 3.901509 4.713185 4.112773 23 H 4.830311 5.638863 4.357434 4.962940 4.660247 24 H 3.660941 4.812095 4.031058 4.875142 4.450616 25 C 5.049833 6.396413 5.047914 5.950834 4.993888 26 H 5.436183 6.718845 5.079735 5.933108 4.806851 27 H 6.010214 7.307508 6.034464 6.880694 6.048399 28 C 4.741628 6.357331 5.275141 6.321008 5.156270 29 H 5.389726 7.043615 5.816864 6.871686 5.490435 30 H 5.292640 6.925104 6.101418 7.143607 6.108040 31 C 3.292090 4.972992 4.116503 5.209764 4.102186 32 C 2.653646 4.220459 3.030644 4.138076 2.801653 33 C 2.963751 4.651393 4.436742 5.491238 4.686266 34 C 1.477540 3.087108 2.479995 3.556835 2.445855 35 H 3.394712 4.717177 3.078567 4.085438 2.545686 36 C 1.910993 3.572935 3.869479 4.858803 4.221746 37 H 3.831623 5.402840 5.361730 6.371191 5.696488 38 C 1.988097 3.585794 3.719993 4.704823 3.767573 39 H 1.291819 2.317593 1.581793 2.571588 1.659206 40 H 2.001432 3.246029 4.088897 4.925959 4.673936 16 17 18 19 20 16 C 0.000000 17 H 1.121389 0.000000 18 H 1.121851 1.788551 0.000000 19 C 1.527376 2.147624 2.203127 0.000000 20 H 2.176734 3.049929 2.757419 1.124698 0.000000 21 H 2.158880 2.316719 3.074536 1.121762 1.803820 22 C 2.574341 3.003111 2.688488 1.524592 2.164734 23 H 2.872411 2.891167 2.934452 2.192044 3.111374 24 H 2.769132 3.394566 2.442096 2.149041 2.522410 25 C 3.918299 4.364951 4.149485 2.529929 2.702665 26 H 4.088696 4.408567 4.591295 2.596933 2.758581 27 H 4.781432 5.096233 4.888399 3.505136 3.803514 28 C 4.450738 5.184059 4.598170 3.113411 2.705855 29 H 5.165851 5.874965 5.478996 3.739187 3.179800 30 H 5.204827 5.947896 5.141953 3.999992 3.661747 31 C 3.528326 4.470196 3.608807 2.495347 1.791617 32 C 2.816673 3.783645 3.242603 1.919649 0.817550 33 C 3.945410 4.974625 3.650650 3.375234 2.776032 34 C 2.889501 3.965698 3.145831 2.767653 1.897532 35 H 2.878109 3.621709 3.609804 1.768546 0.920000 36 C 3.842761 4.949734 3.503945 3.757928 3.080806 37 H 4.715776 5.674005 4.251535 4.155077 3.714283 38 C 4.181073 5.287327 4.174084 4.081465 3.165583 39 H 2.482303 3.456581 2.862769 2.853627 2.288287 40 H 4.065369 5.111133 3.470308 4.313258 3.842426 21 22 23 24 25 21 H 0.000000 22 C 2.160025 0.000000 23 H 2.510337 1.121765 0.000000 24 H 3.077823 1.122340 1.805258 0.000000 25 C 2.795786 1.529633 2.186626 2.171991 0.000000 26 H 2.406196 2.141845 2.640373 3.058096 1.122153 27 H 3.705975 2.231182 2.453725 2.710437 1.122553 28 C 3.602902 2.498248 3.459763 2.624972 1.521750 29 H 3.984594 3.387948 4.307251 3.692916 2.201912 30 H 4.595718 3.100640 3.941061 2.912961 2.172841 31 C 3.296050 2.416100 3.532995 2.242803 2.358788 32 C 2.580902 2.700867 3.746670 2.840029 2.986231 33 C 4.371065 3.185108 4.199972 2.496634 3.427370 34 C 3.519576 3.741680 4.695550 3.596986 4.347078 35 H 1.922504 2.800857 3.708058 3.318937 2.949428 36 C 4.777088 4.048034 5.007440 3.376513 4.609465 37 H 5.154922 3.606708 4.500590 2.745470 3.724704 38 C 4.901178 4.780060 5.792142 4.387110 5.220176 39 H 3.484968 4.076701 4.863102 4.019165 4.924274 40 H 5.387527 4.530688 5.348154 3.703720 5.302715 26 27 28 29 30 26 H 0.000000 27 H 1.810745 0.000000 28 C 2.124837 2.210040 0.000000 29 H 2.290876 2.809754 1.124461 0.000000 30 H 3.000791 2.377359 1.124097 1.822800 0.000000 31 C 2.913834 3.290567 1.485705 2.204349 2.138798 32 C 3.119416 4.083487 2.540200 2.918484 3.442925 33 C 4.190598 4.158231 2.532061 3.331003 2.619449 34 C 4.557640 5.408974 3.838836 4.254468 4.559844 35 H 2.691419 4.066462 2.841623 2.976678 3.908935 36 C 5.226080 5.454312 3.829831 4.496148 4.070420 37 H 4.653641 4.196719 2.830249 3.697335 2.466703 38 C 5.572731 6.204393 4.356991 4.720980 4.826298 39 H 5.041435 5.988497 4.681624 5.122139 5.457548 40 H 6.004375 6.062717 4.676365 5.451334 4.799768 31 32 33 34 35 31 C 0.000000 32 C 1.394203 0.000000 33 C 1.395060 2.329273 0.000000 34 C 2.431801 1.473898 2.594839 0.000000 35 H 2.182426 1.073939 3.341828 2.218310 0.000000 36 C 2.427350 2.589223 1.471525 1.953304 3.646807 37 H 2.183685 3.340557 1.073809 3.650805 4.297693 38 C 2.945148 2.530349 2.543237 1.446186 3.421203 39 H 3.327198 2.211093 3.500222 1.077179 2.619334 40 H 3.326502 3.495210 2.212074 2.701784 4.517308 36 37 38 39 40 36 C 0.000000 37 H 2.217627 0.000000 38 C 1.459619 3.443348 0.000000 39 H 2.708592 4.517414 2.198741 0.000000 40 H 1.077209 2.618493 2.205173 3.152478 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0369005 0.4459592 0.3481761 Leave Link 202 at Tue Nov 17 20:46:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:46:34 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= 583.294267134 ECS= 7.206945471 EG= 0.836266150 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 591.337478755 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.7773302636 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:46:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 20:46:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:46:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:46:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.834589026157346 DIIS: error= 6.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.834589026157346 IErMin= 1 ErrMin= 6.48D-03 ErrMax= 6.48D-03 EMaxC= 1.00D-01 BMatC= 2.51D-03 BMatP= 2.51D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.48D-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=1.09D-03 MaxDP=1.23D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.825494803627407 Delta-E= -0.009094222530 Rises=F Damp=F DIIS: error= 2.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.825494803627407 IErMin= 2 ErrMin= 2.70D-03 ErrMax= 2.70D-03 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 2.51D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02 Coeff-Com: -0.539D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.525D+00 0.152D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=8.88D-03 DE=-9.09D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.823318191766703 Delta-E= -0.002176611861 Rises=F Damp=F DIIS: error= 4.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.823318191766703 IErMin= 3 ErrMin= 4.32D-04 ErrMax= 4.32D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 3.93D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03 Coeff-Com: 0.222D+00-0.772D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.221D+00-0.769D+00 0.155D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=3.01D-03 DE=-2.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.823180176274718 Delta-E= -0.000138015492 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.823180176274718 IErMin= 4 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.80D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.115D+00 0.414D+00-0.958D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.115D+00 0.413D+00-0.957D+00 0.166D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=6.99D-05 MaxDP=8.05D-04 DE=-1.38D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.823168830112763 Delta-E= -0.000011346162 Rises=F Damp=F DIIS: error= 4.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.823168830112763 IErMin= 5 ErrMin= 4.97D-05 ErrMax= 4.97D-05 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-02-0.335D-01 0.102D+00-0.447D+00 0.137D+01 Coeff: 0.874D-02-0.335D-01 0.102D+00-0.447D+00 0.137D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.29D-05 MaxDP=4.21D-04 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.823166208674820 Delta-E= -0.000002621438 Rises=F Damp=F DIIS: error= 3.43D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.823166208674820 IErMin= 6 ErrMin= 3.43D-05 ErrMax= 3.43D-05 EMaxC= 1.00D-01 BMatC= 7.73D-08 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.122D-01 0.173D-01 0.115D+00-0.970D+00 0.185D+01 Coeff: 0.361D-02-0.122D-01 0.173D-01 0.115D+00-0.970D+00 0.185D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=4.84D-04 DE=-2.62D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.823164297433777 Delta-E= -0.000001911241 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.823164297433777 IErMin= 7 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 7.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-01 0.488D-01-0.116D+00 0.243D+00-0.333D+00-0.359D+00 Coeff-Com: 0.153D+01 Coeff: -0.135D-01 0.488D-01-0.116D+00 0.243D+00-0.333D+00-0.359D+00 Coeff: 0.153D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=4.46D-04 DE=-1.91D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.823162966672271 Delta-E= -0.000001330762 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.823162966672271 IErMin= 8 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 4.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-02 0.255D-01-0.620D-01 0.135D+00-0.201D+00-0.388D-01 Coeff-Com: -0.262D+00 0.141D+01 Coeff: -0.701D-02 0.255D-01-0.620D-01 0.135D+00-0.201D+00-0.388D-01 Coeff: -0.262D+00 0.141D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=4.12D-04 DE=-1.33D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.823161950804888 Delta-E= -0.000001015867 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.823161950804888 IErMin= 9 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.157D-01-0.374D-01 0.830D-01-0.153D+00 0.208D+00 Coeff-Com: -0.546D+00-0.442D-01 0.148D+01 Coeff: -0.432D-02 0.157D-01-0.374D-01 0.830D-01-0.153D+00 0.208D+00 Coeff: -0.546D+00-0.442D-01 0.148D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=4.66D-04 DE=-1.02D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.823161017505072 Delta-E= -0.000000933300 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.823161017505072 IErMin=10 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.176D-01-0.428D-01 0.101D+00-0.228D+00 0.304D+00 Coeff-Com: -0.170D+00-0.526D+00 0.360D+00 0.119D+01 Coeff: -0.483D-02 0.176D-01-0.428D-01 0.101D+00-0.228D+00 0.304D+00 Coeff: -0.170D+00-0.526D+00 0.360D+00 0.119D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.54D-05 MaxDP=3.84D-04 DE=-9.33D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.823160395743912 Delta-E= -0.000000621761 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.823160395743912 IErMin=11 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02 0.120D-01-0.299D-01 0.777D-01-0.187D+00 0.228D+00 Coeff-Com: -0.504D-01-0.202D+00-0.471D+00 0.208D+00 0.142D+01 Coeff: -0.331D-02 0.120D-01-0.299D-01 0.777D-01-0.187D+00 0.228D+00 Coeff: -0.504D-01-0.202D+00-0.471D+00 0.208D+00 0.142D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.54D-05 MaxDP=5.38D-04 DE=-6.22D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.823159797032531 Delta-E= -0.000000598711 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.823159797032531 IErMin=12 ErrMin= 8.44D-06 ErrMax= 8.44D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.143D-01-0.357D-01 0.927D-01-0.222D+00 0.254D+00 Coeff-Com: -0.634D-01-0.133D+00-0.195D+00-0.131D+00 0.870D+00 0.551D+00 Coeff: -0.395D-02 0.143D-01-0.357D-01 0.927D-01-0.222D+00 0.254D+00 Coeff: -0.634D-01-0.133D+00-0.195D+00-0.131D+00 0.870D+00 0.551D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=1.22D-04 DE=-5.99D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.823159671351164 Delta-E= -0.000000125681 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.823159671351164 IErMin=13 ErrMin= 6.55D-06 ErrMax= 6.55D-06 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03 0.171D-02-0.385D-02 0.554D-02 0.615D-02-0.279D-01 Coeff-Com: 0.313D-01 0.907D-02-0.503D-02-0.135D+00-0.633D+00 0.129D+00 Coeff-Com: 0.162D+01 Coeff: -0.445D-03 0.171D-02-0.385D-02 0.554D-02 0.615D-02-0.279D-01 Coeff: 0.313D-01 0.907D-02-0.503D-02-0.135D+00-0.633D+00 0.129D+00 Coeff: 0.162D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=5.24D-04 DE=-1.26D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.823159419699550 Delta-E= -0.000000251652 Rises=F Damp=F DIIS: error= 5.23D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.823159419699550 IErMin=14 ErrMin= 5.23D-06 ErrMax= 5.23D-06 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.976D-03 0.363D-02-0.858D-02 0.167D-01-0.188D-01-0.564D-02 Coeff-Com: 0.308D-01 0.162D-01-0.131D-01-0.102D+00-0.524D+00-0.337D-01 Coeff-Com: 0.140D+01 0.244D+00 Coeff: -0.976D-03 0.363D-02-0.858D-02 0.167D-01-0.188D-01-0.564D-02 Coeff: 0.308D-01 0.162D-01-0.131D-01-0.102D+00-0.524D+00-0.337D-01 Coeff: 0.140D+01 0.244D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=3.20D-05 DE=-2.52D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.823159396012443 Delta-E= -0.000000023687 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.823159396012443 IErMin=15 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-04-0.236D-03 0.354D-03 0.202D-02-0.200D-01 0.457D-01 Coeff-Com: -0.996D-02-0.716D-02 0.686D-02 0.282D-01 0.267D+00-0.468D-02 Coeff-Com: -0.109D+01-0.946D-02 0.179D+01 Coeff: 0.531D-04-0.236D-03 0.354D-03 0.202D-02-0.200D-01 0.457D-01 Coeff: -0.996D-02-0.716D-02 0.686D-02 0.282D-01 0.267D+00-0.468D-02 Coeff: -0.109D+01-0.946D-02 0.179D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.97D-04 DE=-2.37D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.823159371163115 Delta-E= -0.000000024849 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.823159371163115 IErMin=16 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 5.22D-10 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-04-0.156D-03 0.163D-03 0.217D-02-0.174D-01 0.390D-01 Coeff-Com: -0.986D-02-0.731D-02 0.305D-02 0.292D-01 0.230D+00 0.622D-02 Coeff-Com: -0.908D+00-0.781D-01 0.146D+01 0.246D+00 Coeff: 0.326D-04-0.156D-03 0.163D-03 0.217D-02-0.174D-01 0.390D-01 Coeff: -0.986D-02-0.731D-02 0.305D-02 0.292D-01 0.230D+00 0.622D-02 Coeff: -0.908D+00-0.781D-01 0.146D+01 0.246D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=6.71D-06 DE=-2.48D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.823159369169844 Delta-E= -0.000000001993 Rises=F Damp=F DIIS: error= 8.40D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.823159369169844 IErMin=17 ErrMin= 8.40D-07 ErrMax= 8.40D-07 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 4.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.556D-03-0.129D-02 0.218D-02-0.298D-04-0.124D-01 Coeff-Com: 0.786D-02 0.487D-02-0.106D-02-0.154D-01-0.105D+00 0.836D-03 Coeff-Com: 0.427D+00 0.355D-01-0.931D+00-0.831D-01 0.167D+01 Coeff: -0.147D-03 0.556D-03-0.129D-02 0.218D-02-0.298D-04-0.124D-01 Coeff: 0.786D-02 0.487D-02-0.106D-02-0.154D-01-0.105D+00 0.836D-03 Coeff: 0.427D+00 0.355D-01-0.931D+00-0.831D-01 0.167D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=3.84D-05 DE=-1.99D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.823159368295137 Delta-E= -0.000000000875 Rises=F Damp=F DIIS: error= 3.75D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.823159368295137 IErMin=18 ErrMin= 3.75D-07 ErrMax= 3.75D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04 0.343D-03-0.809D-03 0.137D-02 0.513D-03-0.890D-02 Coeff-Com: 0.553D-02 0.340D-02-0.903D-03-0.983D-02-0.604D-01-0.442D-03 Coeff-Com: 0.253D+00 0.244D-01-0.546D+00-0.800D-01 0.897D+00 0.521D+00 Coeff: -0.911D-04 0.343D-03-0.809D-03 0.137D-02 0.513D-03-0.890D-02 Coeff: 0.553D-02 0.340D-02-0.903D-03-0.983D-02-0.604D-01-0.442D-03 Coeff: 0.253D+00 0.244D-01-0.546D+00-0.800D-01 0.897D+00 0.521D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.89D-06 DE=-8.75D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.823159368236361 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.823159368236361 IErMin=19 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-04-0.218D-03 0.516D-03-0.995D-03 0.103D-02 0.192D-02 Coeff-Com: -0.125D-02-0.207D-02 0.545D-03 0.545D-02 0.319D-01-0.277D-03 Coeff-Com: -0.130D+00-0.117D-01 0.298D+00 0.390D-01-0.652D+00-0.190D+00 Coeff-Com: 0.161D+01 Coeff: 0.587D-04-0.218D-03 0.516D-03-0.995D-03 0.103D-02 0.192D-02 Coeff: -0.125D-02-0.207D-02 0.545D-03 0.545D-02 0.319D-01-0.277D-03 Coeff: -0.130D+00-0.117D-01 0.298D+00 0.390D-01-0.652D+00-0.190D+00 Coeff: 0.161D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=3.81D-06 DE=-5.88D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.823159368206348 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 6.48D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.823159368206348 IErMin=20 ErrMin= 6.48D-08 ErrMax= 6.48D-08 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 2.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-05 0.273D-04-0.631D-04 0.115D-03-0.140D-03-0.941D-04 Coeff-Com: -0.171D-03 0.783D-03-0.221D-03-0.980D-03-0.442D-02 0.282D-03 Coeff-Com: 0.174D-01 0.222D-02-0.428D-01-0.811D-02 0.125D+00 0.528D-01 Coeff-Com: -0.648D+00 0.151D+01 Coeff: -0.742D-05 0.273D-04-0.631D-04 0.115D-03-0.140D-03-0.941D-04 Coeff: -0.171D-03 0.783D-03-0.221D-03-0.980D-03-0.442D-02 0.282D-03 Coeff: 0.174D-01 0.222D-02-0.428D-01-0.811D-02 0.125D+00 0.528D-01 Coeff: -0.648D+00 0.151D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=8.45D-07 DE=-3.00D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.823159368202823 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.823159368202823 IErMin=20 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 7.69D-14 BMatP= 3.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-05-0.460D-05-0.423D-05 0.120D-03-0.373D-03 0.379D-03 Coeff-Com: -0.185D-03 0.152D-04-0.357D-03-0.203D-02 0.444D-04 0.901D-02 Coeff-Com: 0.870D-03-0.229D-01-0.318D-02 0.506D-01 0.640D-02-0.607D-01 Coeff-Com: -0.482D+00 0.150D+01 Coeff: 0.115D-05-0.460D-05-0.423D-05 0.120D-03-0.373D-03 0.379D-03 Coeff: -0.185D-03 0.152D-04-0.357D-03-0.203D-02 0.444D-04 0.901D-02 Coeff: 0.870D-03-0.229D-01-0.318D-02 0.506D-01 0.640D-02-0.607D-01 Coeff: -0.482D+00 0.150D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.04D-08 MaxDP=5.68D-07 DE=-3.52D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.823159368202255 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.55D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.823159368202255 IErMin=20 ErrMin= 7.55D-09 ErrMax= 7.55D-09 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 7.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.96D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.97D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-6.99D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.05D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.11D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.217D-04-0.103D-03 0.163D-03 0.578D-03-0.529D-04-0.227D-02 Coeff-Com: -0.213D-03 0.634D-02 0.111D-02-0.169D-01-0.465D-02 0.522D-01 Coeff-Com: 0.553D-01-0.588D+00 0.150D+01 Coeff: 0.217D-04-0.103D-03 0.163D-03 0.578D-03-0.529D-04-0.227D-02 Coeff: -0.213D-03 0.634D-02 0.111D-02-0.169D-01-0.465D-02 0.522D-01 Coeff: 0.553D-01-0.588D+00 0.150D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.76D-09 MaxDP=1.33D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=9.76D-09 MaxDP=1.33D-07 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.823159368202 A.U. after 23 cycles Convg = 0.9756D-08 -V/T = 1.0057 KE=-1.448203342049D+02 PE=-1.151491603599D+03 EE= 6.183577669083D+02 Leave Link 502 at Tue Nov 17 20:46:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:46:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:46:35 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.3794912264 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:46:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.747D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:46:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:46:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.903551350108 Leave Link 401 at Tue Nov 17 20:46:36 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:46:38 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000858 CU -0.000905 UV -0.000970 TOTAL -230.563808 ITN= 1 MaxIt= 64 E= -230.5610750572 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5647701049 DE=-3.70D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5653161563 DE=-5.46D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5654422147 DE=-1.26D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5654779078 DE=-3.57D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5654874041 DE=-9.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5654890179 DE=-1.61D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5654882536 DE= 7.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5654870091 DE= 1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5654858440 DE= 1.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5654849107 DE= 9.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5654842065 DE= 7.04D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5654836927 DE= 5.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5654833241 DE= 3.69D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5654830625 DE= 2.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5654828779 DE= 1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5654827482 DE= 1.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5654826572 DE= 9.10D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5654825934 DE= 6.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5654825488 DE= 4.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5654825175 DE= 3.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5654824956 DE= 2.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5654824802 DE= 1.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5654824694 DE= 1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5654824619 DE= 7.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5701649185 ( 4) 0.7732684 ( 1) 0.3919568 ( 6) 0.2253888 ( 20) 0.1862548 ( 47)-0.1341518 ( 3)-0.1128075 ( 2)-0.1060066 ( 37) 0.0981393 ( 5) 0.0975645 ( 22)-0.0932892 ( 24) 0.0841097 ( 13) 0.0787383 ( 7)-0.0779686 ( 58) 0.0729793 ( 137)-0.0721510 ( 9)-0.0689430 ( 21)-0.0677256 ( 31)-0.0676973 ( 113) 0.0636852 ( 71)-0.0594273 ( 70)-0.0578663 ( 106) 0.0514694 ( 64) 0.0511279 ( 76) 0.0423127 ( 19) 0.0375285 ( 45)-0.0368065 ( 26) 0.0364008 ( 36)-0.0355014 ( 32) 0.0343830 ( 101)-0.0323947 ( 17)-0.0319024 ( 66)-0.0291729 ( 69)-0.0290141 ( 43)-0.0290083 ( 99)-0.0286533 ( 30) 0.0283432 ( 107)-0.0276174 ( 39) 0.0254178 ( 28) 0.0250564 ( 166)-0.0247160 ( 73) 0.0242813 ( 125)-0.0238768 ( 41)-0.0234932 ( 23) 0.0234025 ( 154)-0.0230723 ( 72)-0.0221062 ( 67) 0.0216424 ( 149)-0.0214778 ( 63) 0.0206184 ( 56)-0.0201693 ( ( 2) EIGENVALUE -230.5654824566 ( 1) 0.7517326 ( 4)-0.3995699 ( 3)-0.2243125 ( 2)-0.2102608 ( 13) 0.1663193 ( 9)-0.1438426 ( 31)-0.1341818 ( 6)-0.1171902 ( 64) 0.0996085 ( 20)-0.0930191 ( 36)-0.0755070 ( 17)-0.0697704 ( 47) 0.0666714 ( 101)-0.0618258 ( 30) 0.0593002 ( 69)-0.0570678 ( 43)-0.0563258 ( 37)-0.0513692 ( 41)-0.0492014 ( 23) 0.0488087 ( 22) 0.0476883 ( 73) 0.0460037 ( 5)-0.0448337 ( 24)-0.0421256 ( 67) 0.0419121 ( 78)-0.0395117 ( 7) 0.0374440 ( 137) 0.0372048 ( 58)-0.0367637 ( 57) 0.0363474 ( 48) 0.0355043 ( 105)-0.0349755 ( 42) 0.0332265 ( 21) 0.0331798 ( 113)-0.0331357 ( 71) 0.0312025 ( 62) 0.0310973 ( 33)-0.0309777 ( 70) 0.0301453 ( 84)-0.0267332 ( 106)-0.0265863 ( 38)-0.0262373 ( 85)-0.0254059 ( 60)-0.0246827 ( 14)-0.0240336 ( 88)-0.0239832 ( 50)-0.0236040 ( 160)-0.0227346 ( 76)-0.0220113 ( 135) 0.0216197 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193243D+01 2 0.153923D-03 0.164312D+01 3 0.651225D-03 0.196151D+00 0.174467D+01 4 -0.325295D-01 0.809441D+00 -0.249204D+00 0.436913D+00 5 0.426015D-01 0.218755D+00 -0.258753D+00 0.121118D+00 0.165350D+00 6 0.440911D-05 -0.778480D-01 -0.376199D-01 -0.224182D-01 -0.222433D-02 6 6 0.775189D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192108D+01 2 -0.154010D-03 0.115396D+01 3 -0.651222D-03 -0.196151D+00 0.180383D+01 4 0.325295D-01 -0.809441D+00 0.249204D+00 0.878521D+00 5 -0.426016D-01 -0.218755D+00 0.258753D+00 -0.121118D+00 0.154030D+00 6 -0.440407D-05 0.778480D-01 0.376199D-01 0.224182D-01 0.222438D-02 6 6 0.885730D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192676D+01 2 -0.434343D-07 0.139854D+01 3 0.139991D-08 0.400992D-07 0.177425D+01 4 0.222227D-08 -0.326627D-07 -0.857913D-08 0.657717D+00 5 -0.421438D-07 0.631137D-08 0.228212D-07 -0.330611D-07 0.159690D+00 6 0.252017D-08 -0.147576D-07 0.195523D-09 0.982625D-09 0.220871D-07 6 6 0.830459D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 20:52:08 2009, MaxMem= 104857600 cpu: 329.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:52:08 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 20:52:08 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0046825 Derivative Coupling -0.0001344333 -0.0004773244 0.0024634907 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003175184 0.0004359865 0.0002472473 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0057025840 0.0246301092 0.0169538979 -0.0057635072 -0.0125625471 -0.0199466553 0.0336607929 -0.0190598024 0.0200185266 0.0206760602 0.0265760212 0.0099248591 0.0018179987 0.0006130509 0.0011666136 -0.0078693492 -0.0178213133 -0.0694827443 -0.0051402447 -0.0063551853 0.0055541561 -0.0407057625 -0.0095875119 0.0364563608 -0.0000523632 0.0117912141 0.0038946766 0.0095309107 0.0018173026 -0.0072504291 Unscaled Gradient Difference 0.0016443075 -0.0043975435 0.0004618145 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004297518 -0.0011472885 -0.0009653144 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0407111749 -0.0478366311 -0.0479686968 0.0472338759 0.0093860778 0.0890142125 -0.0615324787 0.0375412729 -0.0090419488 -0.1133533791 0.0943658471 -0.0217738844 -0.0103779710 -0.0164298666 0.0087613219 0.0722211025 0.0189277209 0.0222537430 0.0072168679 0.0038546970 -0.0018938107 -0.0039993361 -0.1046722973 -0.0251862290 0.0081320553 0.0170741425 -0.0001333473 0.0116740290 -0.0066661311 -0.0135278604 Gradient of iOther State 0.0002841029 -0.0009549155 0.0083790382 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011775036 -0.0003905814 0.0024461333 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0115902696 0.0295319712 0.0211986259 -0.0118898690 -0.0097593707 -0.0335201111 0.0412356420 -0.0216974784 0.0186720928 0.0363474386 -0.0075726661 0.0138939478 0.0031459711 0.0037968146 -0.0012767098 -0.0254359452 -0.0140303969 -0.0510782311 -0.0057871679 -0.0054745865 0.0043107212 -0.0279775276 0.0180882697 0.0168243548 -0.0019696086 0.0055841027 0.0030900467 0.0048147369 0.0028788373 -0.0029399087 Gradient of iVec State. 0.0019284104 -0.0053524589 0.0088408527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007477518 -0.0015378700 0.0014808189 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0291209054 -0.0183046599 -0.0267700710 0.0353440069 -0.0003732929 0.0554941014 -0.0202968368 0.0158437944 0.0096301440 -0.0770059405 0.0867931811 -0.0078799366 -0.0072319999 -0.0126330520 0.0074846121 0.0467851573 0.0048973240 -0.0288244881 0.0014297001 -0.0016198895 0.0024169106 -0.0319768637 -0.0865840276 -0.0083618742 0.0061624467 0.0226582452 0.0029566995 0.0164887660 -0.0037872938 -0.0164677691 The angle between DerCp and UGrDif has cos=-0.321 and it is: 1.898 rad or :108.73 degrees. The length**2 of DerCp is:0.0133 and GrDif is:0.0629 But the length of DerCp is:0.1155 and GrDif is:0.2509 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1155) and UGrDif(L=0.2509) is 108.73 degs Angle of Force (L=0.1835) and UGrDif(L=0.2509) is 23.25 degs Angle of Force (L=0.1835) and DerCp (L=0.1155) is 86.16 degs Projected Gradient of iVec State. 0.0007541180 -0.0016756095 0.0069080637 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008736899 -0.0009378257 0.0020623284 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0015683089 0.0025798316 -0.0008648690 0.0028304657 0.0004827868 0.0000433591 0.0052987125 -0.0007186291 0.0037319369 -0.0033654201 -0.0025749866 0.0024503027 -0.0004418527 -0.0004315945 0.0000209533 -0.0035328124 0.0018094396 -0.0013535330 -0.0008081604 -0.0005018491 0.0003091069 -0.0028239475 -0.0002029054 -0.0124192145 -0.0000376374 0.0020133603 0.0005629246 0.0014319152 0.0001579816 -0.0014513592 Projected Ivec Gradient: RMS= 0.00166 MAX= 0.01242 Leave Link 1003 at Tue Nov 17 20:53:31 2009, MaxMem= 104857600 cpu: 82.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.086793181 RMS 0.016746633 Leave Link 716 at Tue Nov 17 20:53:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 20:53:32 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= 86.308528040 ECS= 2.203125431 EG= 0.228712541 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.740366012 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 120.0247878469 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:53:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 20:53:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:53:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:53:34 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= 0.217363486520981 DIIS: error= 6.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.217363486520981 IErMin= 1 ErrMin= 6.33D-03 ErrMax= 6.33D-03 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.33D-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=2.29D-03 MaxDP=1.39D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212960662721855 Delta-E= -0.004402823799 Rises=F Damp=F DIIS: error= 2.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212960662721855 IErMin= 2 ErrMin= 2.78D-03 ErrMax= 2.78D-03 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 1.07D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 Coeff-Com: -0.645D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.627D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=1.02D-02 DE=-4.40D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211689822939803 Delta-E= -0.001270839782 Rises=F Damp=F DIIS: error= 4.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211689822939803 IErMin= 3 ErrMin= 4.15D-04 ErrMax= 4.15D-04 EMaxC= 1.00D-01 BMatC= 8.79D-06 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.15D-03 Coeff-Com: 0.288D+00-0.868D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.287D+00-0.865D+00 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.12D-04 MaxDP=3.05D-03 DE=-1.27D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211616500324482 Delta-E= -0.000073322615 Rises=F Damp=F DIIS: error= 8.48D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211616500324482 IErMin= 4 ErrMin= 8.48D-05 ErrMax= 8.48D-05 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 8.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D+00 0.471D+00-0.992D+00 0.167D+01 Coeff: -0.151D+00 0.471D+00-0.992D+00 0.167D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=9.97D-04 DE=-7.33D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211609519633100 Delta-E= -0.000006980691 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211609519633100 IErMin= 5 ErrMin= 5.83D-05 ErrMax= 5.83D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 5.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-01-0.297D+00 0.640D+00-0.125D+01 0.181D+01 Coeff: 0.951D-01-0.297D+00 0.640D+00-0.125D+01 0.181D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=7.12D-04 DE=-6.98D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211606528190771 Delta-E= -0.000002991442 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211606528190771 IErMin= 6 ErrMin= 3.98D-05 ErrMax= 3.98D-05 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-01 0.154D+00-0.347D+00 0.814D+00-0.229D+01 0.272D+01 Coeff: -0.486D-01 0.154D+00-0.347D+00 0.814D+00-0.229D+01 0.272D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=1.03D-03 DE=-2.99D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211603374502104 Delta-E= -0.000003153689 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211603374502104 IErMin= 7 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 7.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-01-0.940D-01 0.210D+00-0.496D+00 0.162D+01-0.276D+01 Coeff-Com: 0.249D+01 Coeff: 0.297D-01-0.940D-01 0.210D+00-0.496D+00 0.162D+01-0.276D+01 Coeff: 0.249D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=9.43D-04 DE=-3.15D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211601773204166 Delta-E= -0.000001601298 Rises=F Damp=F DIIS: error= 9.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211601773204166 IErMin= 8 ErrMin= 9.24D-06 ErrMax= 9.24D-06 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-01-0.394D-01 0.813D-01-0.136D+00 0.368D-01 0.372D+00 Coeff-Com: -0.105D+01 0.173D+01 Coeff: 0.129D-01-0.394D-01 0.813D-01-0.136D+00 0.368D-01 0.372D+00 Coeff: -0.105D+01 0.173D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.77D-05 MaxDP=4.37D-04 DE=-1.60D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211601443786663 Delta-E= -0.000000329418 Rises=F Damp=F DIIS: error= 4.33D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211601443786663 IErMin= 9 ErrMin= 4.33D-06 ErrMax= 4.33D-06 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 9.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-02-0.376D-02 0.825D-02-0.202D-01 0.112D+00-0.258D+00 Coeff-Com: 0.367D+00-0.837D+00 0.163D+01 Coeff: 0.121D-02-0.376D-02 0.825D-02-0.202D-01 0.112D+00-0.258D+00 Coeff: 0.367D+00-0.837D+00 0.163D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.52D-05 MaxDP=1.91D-04 DE=-3.29D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211601390777503 Delta-E= -0.000000053009 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211601390777503 IErMin=10 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-03-0.405D-03 0.972D-04 0.517D-02-0.578D-01 0.139D+00 Coeff-Com: -0.160D+00 0.213D+00-0.580D+00 0.144D+01 Coeff: 0.172D-03-0.405D-03 0.972D-04 0.517D-02-0.578D-01 0.139D+00 Coeff: -0.160D+00 0.213D+00-0.580D+00 0.144D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=3.96D-05 DE=-5.30D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211601387200972 Delta-E= -0.000000003577 Rises=F Damp=F DIIS: error= 5.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211601387200972 IErMin=11 ErrMin= 5.12D-07 ErrMax= 5.12D-07 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.972D-05-0.654D-04 0.294D-03-0.185D-02 0.185D-01-0.463D-01 Coeff-Com: 0.580D-01-0.718D-01 0.162D+00-0.588D+00 0.147D+01 Coeff: 0.972D-05-0.654D-04 0.294D-03-0.185D-02 0.185D-01-0.463D-01 Coeff: 0.580D-01-0.718D-01 0.162D+00-0.588D+00 0.147D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=8.84D-06 DE=-3.58D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211601386895453 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211601386895453 IErMin=12 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.307D-03 0.587D-03-0.622D-03-0.623D-02 0.200D-01 Coeff-Com: -0.280D-01 0.343D-01-0.686D-01 0.240D+00-0.803D+00 0.161D+01 Coeff: 0.104D-03-0.307D-03 0.587D-03-0.622D-03-0.623D-02 0.200D-01 Coeff: -0.280D-01 0.343D-01-0.686D-01 0.240D+00-0.803D+00 0.161D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=2.73D-06 DE=-3.06D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211601386860536 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211601386860536 IErMin=13 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 2.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.622D-04-0.110D-03 0.367D-04 0.289D-02-0.835D-02 Coeff-Com: 0.112D-01-0.137D-01 0.272D-01-0.982D-01 0.348D+00-0.929D+00 Coeff-Com: 0.166D+01 Coeff: -0.223D-04 0.622D-04-0.110D-03 0.367D-04 0.289D-02-0.835D-02 Coeff: 0.112D-01-0.137D-01 0.272D-01-0.982D-01 0.348D+00-0.929D+00 Coeff: 0.166D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=9.00D-07 DE=-3.49D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211601386857353 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211601386857353 IErMin=14 ErrMin= 1.12D-08 ErrMax= 1.12D-08 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 2.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.866D-06-0.579D-07-0.760D-05 0.805D-04-0.126D-02 0.321D-02 Coeff-Com: -0.402D-02 0.467D-02-0.874D-02 0.329D-01-0.121D+00 0.361D+00 Coeff-Com: -0.843D+00 0.158D+01 Coeff: 0.866D-06-0.579D-07-0.760D-05 0.805D-04-0.126D-02 0.321D-02 Coeff: -0.402D-02 0.467D-02-0.874D-02 0.329D-01-0.121D+00 0.361D+00 Coeff: -0.843D+00 0.158D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.98D-08 MaxDP=1.90D-07 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.211601386857126 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.83D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.211601386857126 IErMin=15 ErrMin= 4.83D-09 ErrMax= 4.83D-09 EMaxC= 1.00D-01 BMatC= 1.77D-15 BMatP= 1.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-05-0.137D-04 0.318D-04-0.854D-04 0.631D-03-0.150D-02 Coeff-Com: 0.183D-02-0.207D-02 0.387D-02-0.150D-01 0.553D-01-0.163D+00 Coeff-Com: 0.397D+00-0.956D+00 0.168D+01 Coeff: 0.404D-05-0.137D-04 0.318D-04-0.854D-04 0.631D-03-0.150D-02 Coeff: 0.183D-02-0.207D-02 0.387D-02-0.150D-01 0.553D-01-0.163D+00 Coeff: 0.397D+00-0.956D+00 0.168D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=1.04D-07 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.211601386857069 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.47D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.211601386857069 IErMin=16 ErrMin= 1.47D-09 ErrMax= 1.47D-09 EMaxC= 1.00D-01 BMatC= 1.74D-16 BMatP= 1.77D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.83D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.333D-06-0.135D-05 0.107D-04-0.181D-03 0.465D-03-0.580D-03 Coeff-Com: 0.667D-03-0.119D-02 0.469D-02-0.178D-01 0.544D-01-0.142D+00 Coeff-Com: 0.395D+00-0.971D+00 0.168D+01 Coeff: 0.333D-06-0.135D-05 0.107D-04-0.181D-03 0.465D-03-0.580D-03 Coeff: 0.667D-03-0.119D-02 0.469D-02-0.178D-01 0.544D-01-0.142D+00 Coeff: 0.395D+00-0.971D+00 0.168D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=4.35D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 17 Pass 2 IDiag 1: RMSDP=4.29D-09 MaxDP=4.35D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211601386857 A.U. after 17 cycles Convg = 0.4290D-08 -V/T = 1.0043 KE=-4.946375156040D+01 PE=-1.697474220251D+02 EE= 9.939798712540D+01 Leave Link 502 at Tue Nov 17 20:53:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 20:53:34 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: 0.211601386857 ONIOM: gridpoint 2 method: high system: model energy: -230.565482456552 ONIOM: gridpoint 3 method: low system: real energy: 0.823159368202 ONIOM: extrapolated energy = -229.953924475207 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=0.1158) and UGrDif(L=0.2515) is 108.70 degs Angle of Force (L=0.1838) and UGrDif(L=0.2515) is 23.24 degs Angle of Force (L=0.1838) and DerCp (L=0.1158) is 85.99 degs Conical Intersection: SCoef= 0.03723942 EDif= -0.00468246 (' Scaled Projected Gradient of iVec State. ') 0.0005905056 -0.0013297405 0.0050056599 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006199437 -0.0007110334 0.0014661951 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0028674938 0.0004297406 -0.0021575224 0.0046086175 0.0008835411 0.0034320852 0.0028736842 0.0007547604 0.0033130029 -0.0076611075 0.0008193132 0.0016004303 -0.0008348293 -0.0010443291 0.0003414959 -0.0008179155 0.0025863976 -0.0002385310 -0.0005187887 -0.0003323002 0.0002157096 -0.0025782138 -0.0045577270 -0.0115966617 0.0002645965 0.0025985152 0.0005418000 0.0018259010 -0.0000971380 -0.0019236638 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 20:53:34 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 -0.000590506 0.001329740 -0.005005660 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 0.000619944 0.000711033 -0.001466195 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.002867494 -0.000429741 0.002157522 32 6 -0.004608617 -0.000883541 -0.003432085 33 6 -0.002873684 -0.000754760 -0.003313003 34 6 0.007661108 -0.000819313 -0.001600430 35 1 0.000834829 0.001044329 -0.000341496 36 6 0.000817916 -0.002586398 0.000238531 37 1 0.000518789 0.000332300 -0.000215710 38 6 0.002578214 0.004557727 0.011596662 39 1 -0.000264596 -0.002598515 -0.000541800 40 1 -0.001825901 0.000097138 0.001923664 ------------------------------------------------------------------- Cartesian Forces: Max 0.011596662 RMS 0.001694627 Leave Link 716 at Tue Nov 17 20:53:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005877058 RMS 0.000895906 Search for a local minimum. Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- 0.00125 0.00500 0.00523 0.00542 0.00590 Eigenvalues --- 0.00796 0.00889 0.01092 0.01263 0.01575 Eigenvalues --- 0.01815 0.01987 0.02037 0.02138 0.02485 Eigenvalues --- 0.02764 0.03010 0.03285 0.03503 0.03584 Eigenvalues --- 0.03609 0.03727 0.03826 0.04330 0.04609 Eigenvalues --- 0.04765 0.04926 0.04938 0.04945 0.04995 Eigenvalues --- 0.05102 0.05171 0.05357 0.05639 0.06415 Eigenvalues --- 0.06872 0.07778 0.07846 0.08082 0.08193 Eigenvalues --- 0.08233 0.08307 0.08559 0.08608 0.08662 Eigenvalues --- 0.08724 0.08797 0.09692 0.10213 0.11690 Eigenvalues --- 0.12012 0.12075 0.12258 0.12355 0.12452 Eigenvalues --- 0.12500 0.12820 0.13902 0.15814 0.15996 Eigenvalues --- 0.16032 0.16056 0.16189 0.16837 0.17346 Eigenvalues --- 0.19219 0.20110 0.21469 0.21846 0.21905 Eigenvalues --- 0.21947 0.22116 0.23411 0.23799 0.29207 Eigenvalues --- 0.29930 0.30159 0.30224 0.30434 0.30585 Eigenvalues --- 0.30629 0.30679 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 0.34984 0.36154 Eigenvalues --- 0.36483 0.36490 0.36494 0.37116 0.39967 Eigenvalues --- 0.42283 0.44964 0.83550 1.623531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 82.40 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.04314061 RMS(Int)= 0.00064224 Iteration 2 RMS(Cart)= 0.00106372 RMS(Int)= 0.00010999 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00010999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12386 0.00000 0.00000 -0.00002 -0.00002 2.12384 R2 2.12615 0.00000 0.00000 0.00008 0.00008 2.12623 R3 2.86748 0.00024 0.00000 0.00180 0.00176 2.86925 R4 2.78812 0.00323 0.00000 0.00513 0.00505 2.79316 R5 2.12086 0.00000 0.00000 0.00002 0.00002 2.12088 R6 2.12102 0.00000 0.00000 -0.00002 -0.00002 2.12100 R7 2.87625 -0.00016 0.00000 -0.00102 -0.00100 2.87525 R8 2.12107 0.00000 0.00000 0.00002 0.00002 2.12108 R9 2.11919 0.00000 0.00000 -0.00004 -0.00004 2.11915 R10 2.87431 -0.00024 0.00000 -0.00127 -0.00115 2.87316 R11 2.12537 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87689 -0.00022 0.00000 -0.00118 -0.00115 2.87574 R14 2.11937 0.00000 0.00000 0.00001 0.00001 2.11938 R15 2.12011 0.00000 0.00000 0.00002 0.00002 2.12013 R16 2.89344 -0.00031 0.00000 -0.00090 -0.00078 2.89266 R17 2.11912 0.00000 0.00000 -0.00001 -0.00001 2.11911 R18 2.11999 0.00000 0.00000 -0.00002 -0.00002 2.11997 R19 2.88632 -0.00029 0.00000 -0.00091 -0.00090 2.88542 R20 2.12537 0.00000 0.00000 0.00001 0.00001 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.88106 -0.00026 0.00000 -0.00093 -0.00081 2.88025 R23 2.11983 0.00000 0.00000 0.00003 0.00003 2.11986 R24 2.12092 0.00000 0.00000 -0.00001 -0.00001 2.12090 R25 2.89059 -0.00027 0.00000 -0.00061 -0.00062 2.88997 R26 2.12056 0.00000 0.00000 -0.00002 -0.00002 2.12055 R27 2.12132 0.00000 0.00000 0.00001 0.00001 2.12133 R28 2.87569 0.00012 0.00000 0.00150 0.00143 2.87713 R29 2.12492 0.00000 0.00000 -0.00007 -0.00007 2.12486 R30 2.12424 0.00000 0.00000 0.00004 0.00004 2.12427 R31 2.80758 -0.00037 0.00000 0.00001 -0.00005 2.80753 R32 2.63466 0.00139 0.00000 0.00090 0.00081 2.63547 R33 2.63628 0.00002 0.00000 -0.00380 -0.00378 2.63250 R34 2.78526 -0.00588 0.00000 -0.01024 -0.01033 2.77494 R35 2.02945 0.00004 0.00000 -0.00011 -0.00011 2.02935 R36 2.78078 -0.00465 0.00000 -0.00264 -0.00262 2.77816 R37 2.02920 0.00004 0.00000 -0.00004 -0.00004 2.02917 R38 2.73289 0.00365 0.00000 0.00327 0.00318 2.73607 R39 2.03557 0.00021 0.00000 0.00039 0.00039 2.03597 R40 2.75828 -0.00448 0.00000 -0.01132 -0.01129 2.74700 R41 2.03563 0.00009 0.00000 0.00039 0.00039 2.03602 A1 1.90066 0.00016 0.00000 -0.00319 -0.00325 1.89741 A2 1.88468 -0.00037 0.00000 -0.00416 -0.00397 1.88071 A3 1.93663 -0.00052 0.00000 -0.00225 -0.00220 1.93444 A4 2.04691 -0.00023 0.00000 0.00350 0.00352 2.05042 A5 1.62562 -0.00045 0.00000 0.00138 0.00164 1.62726 A6 2.05615 0.00136 0.00000 0.00491 0.00442 2.06057 A7 1.83883 -0.00008 0.00000 -0.00306 -0.00291 1.83592 A8 1.97609 -0.00034 0.00000 0.00028 0.00035 1.97644 A9 1.90095 0.00071 0.00000 0.00555 0.00514 1.90609 A10 1.88119 0.00011 0.00000 -0.00162 -0.00169 1.87950 A11 1.86515 -0.00020 0.00000 -0.00288 -0.00291 1.86224 A12 1.99185 -0.00020 0.00000 0.00099 0.00124 1.99310 A13 1.89296 0.00006 0.00000 0.00136 0.00141 1.89436 A14 1.92486 0.00007 0.00000 -0.00115 -0.00096 1.92390 A15 1.93826 -0.00022 0.00000 -0.00196 -0.00236 1.93590 A16 1.88524 -0.00004 0.00000 0.00108 0.00102 1.88626 A17 1.86648 0.00015 0.00000 0.00046 0.00062 1.86710 A18 1.95337 -0.00001 0.00000 0.00040 0.00047 1.95384 A19 1.88899 -0.00003 0.00000 -0.00053 -0.00060 1.88839 A20 1.91472 0.00000 0.00000 0.00121 0.00105 1.91578 A21 1.98404 0.00005 0.00000 -0.00125 -0.00088 1.98316 A22 1.85281 0.00001 0.00000 -0.00031 -0.00025 1.85255 A23 1.91338 -0.00001 0.00000 0.00117 0.00100 1.91438 A24 1.90531 -0.00002 0.00000 -0.00023 -0.00028 1.90503 A25 1.86549 0.00020 0.00000 0.00034 0.00043 1.86592 A26 1.94179 0.00013 0.00000 -0.00026 -0.00024 1.94155 A27 1.99691 -0.00055 0.00000 -0.00076 -0.00094 1.99597 A28 1.85593 -0.00008 0.00000 -0.00002 -0.00004 1.85589 A29 1.89137 0.00017 0.00000 0.00178 0.00178 1.89315 A30 1.90600 0.00017 0.00000 -0.00092 -0.00082 1.90518 A31 1.88182 0.00019 0.00000 0.00101 0.00099 1.88281 A32 1.92013 0.00010 0.00000 -0.00048 -0.00051 1.91962 A33 1.98713 -0.00047 0.00000 -0.00068 -0.00059 1.98653 A34 1.84564 -0.00007 0.00000 -0.00050 -0.00049 1.84515 A35 1.87372 0.00017 0.00000 0.00071 0.00073 1.87445 A36 1.94803 0.00011 0.00000 0.00003 -0.00003 1.94800 A37 1.90913 0.00000 0.00000 0.00029 0.00023 1.90936 A38 1.88822 0.00002 0.00000 -0.00051 -0.00049 1.88772 A39 2.00754 -0.00002 0.00000 -0.00023 -0.00015 2.00739 A40 1.86449 0.00000 0.00000 0.00030 0.00031 1.86481 A41 1.89632 -0.00005 0.00000 -0.00049 -0.00052 1.89580 A42 1.89296 0.00006 0.00000 0.00068 0.00066 1.89362 A43 1.93623 0.00011 0.00000 0.00098 0.00105 1.93728 A44 1.87784 0.00011 0.00000 -0.00062 -0.00058 1.87726 A45 1.95226 -0.00038 0.00000 -0.00156 -0.00174 1.95052 A46 1.86948 -0.00006 0.00000 0.00013 0.00010 1.86958 A47 1.92280 0.00013 0.00000 0.00001 0.00011 1.92291 A48 1.90249 0.00010 0.00000 0.00113 0.00114 1.90363 A49 1.86287 -0.00010 0.00000 -0.00417 -0.00412 1.85875 A50 1.98377 -0.00008 0.00000 0.00295 0.00313 1.98690 A51 1.91837 0.00030 0.00000 0.00305 0.00261 1.92098 A52 1.87700 0.00005 0.00000 -0.00162 -0.00168 1.87533 A53 1.84962 -0.00007 0.00000 -0.00405 -0.00396 1.84566 A54 1.96381 -0.00011 0.00000 0.00275 0.00290 1.96671 A55 1.95044 -0.00032 0.00000 -0.00023 -0.00017 1.95027 A56 1.91111 -0.00021 0.00000 -0.00208 -0.00184 1.90926 A57 1.80306 0.00096 0.00000 0.00722 0.00665 1.80972 A58 1.89053 0.00014 0.00000 -0.00286 -0.00295 1.88759 A59 1.99901 -0.00027 0.00000 0.00228 0.00251 2.00151 A60 1.90751 -0.00029 0.00000 -0.00427 -0.00417 1.90334 A61 2.15982 -0.00129 0.00000 -0.00032 -0.00047 2.15935 A62 2.14679 -0.00028 0.00000 0.00083 0.00097 2.14777 A63 1.97658 0.00158 0.00000 -0.00051 -0.00051 1.97607 A64 2.02346 -0.00082 0.00000 -0.00213 -0.00210 2.02136 A65 2.16070 0.00014 0.00000 0.00092 0.00086 2.16156 A66 2.09889 0.00067 0.00000 0.00097 0.00090 2.09979 A67 2.01933 -0.00006 0.00000 -0.00216 -0.00223 2.01710 A68 2.16173 -0.00017 0.00000 0.00139 0.00143 2.16316 A69 2.10145 0.00023 0.00000 0.00069 0.00072 2.10218 A70 2.09638 -0.00201 0.00000 0.00420 0.00421 2.10058 A71 2.08301 0.00088 0.00000 -0.00303 -0.00313 2.07988 A72 2.10365 0.00113 0.00000 -0.00152 -0.00163 2.10202 A73 2.10094 -0.00108 0.00000 -0.00031 -0.00032 2.10063 A74 2.08798 0.00038 0.00000 -0.00084 -0.00095 2.08703 A75 2.09425 0.00070 0.00000 0.00107 0.00096 2.09521 A76 2.19208 -0.00367 0.00000 -0.01013 -0.01053 2.18155 A77 2.14562 -0.00143 0.00000 -0.00941 -0.00945 2.13617 A78 1.47435 0.00347 0.00000 -0.00503 -0.00507 1.46928 D1 2.50779 -0.00018 0.00000 -0.03330 -0.03325 2.47454 D2 0.45618 -0.00008 0.00000 -0.02956 -0.02958 0.42661 D3 -1.77977 -0.00013 0.00000 -0.03562 -0.03572 -1.81549 D4 0.35395 0.00009 0.00000 -0.02812 -0.02815 0.32580 D5 -1.69766 0.00019 0.00000 -0.02438 -0.02447 -1.72213 D6 2.34957 0.00014 0.00000 -0.03044 -0.03062 2.31895 D7 -1.56556 -0.00014 0.00000 -0.03624 -0.03634 -1.60189 D8 2.66602 -0.00004 0.00000 -0.03250 -0.03267 2.63336 D9 0.43007 -0.00009 0.00000 -0.03856 -0.03881 0.39126 D10 1.84559 -0.00019 0.00000 0.10366 0.10350 1.94908 D11 -2.53831 0.00036 0.00000 0.07731 0.07723 -2.46108 D12 -2.48950 -0.00032 0.00000 0.10030 0.10020 -2.38930 D13 -0.59021 0.00024 0.00000 0.07395 0.07393 -0.51628 D14 -0.33886 -0.00034 0.00000 0.10745 0.10739 -0.23148 D15 1.56043 0.00021 0.00000 0.08110 0.08112 1.64155 D16 0.75699 -0.00011 0.00000 0.00062 0.00057 0.75756 D17 2.81822 -0.00007 0.00000 0.00208 0.00209 2.82031 D18 -1.28916 -0.00020 0.00000 0.00037 0.00032 -1.28884 D19 2.73542 0.00004 0.00000 -0.00173 -0.00183 2.73359 D20 -1.48654 0.00007 0.00000 -0.00027 -0.00031 -1.48684 D21 0.68926 -0.00005 0.00000 -0.00199 -0.00208 0.68718 D22 -1.47007 -0.00008 0.00000 -0.00513 -0.00517 -1.47524 D23 0.59116 -0.00005 0.00000 -0.00367 -0.00365 0.58752 D24 2.76696 -0.00017 0.00000 -0.00538 -0.00542 2.76154 D25 0.81250 0.00004 0.00000 0.01264 0.01256 0.82506 D26 -1.20190 0.00005 0.00000 0.01266 0.01263 -1.18927 D27 2.94262 0.00004 0.00000 0.01292 0.01282 2.95544 D28 -1.24976 0.00000 0.00000 0.01181 0.01179 -1.23796 D29 3.01903 0.00001 0.00000 0.01182 0.01186 3.03089 D30 0.88036 0.00000 0.00000 0.01209 0.01206 0.89242 D31 2.97210 -0.00004 0.00000 0.00999 0.00991 2.98201 D32 0.95770 -0.00003 0.00000 0.01000 0.00998 0.96768 D33 -1.18096 -0.00004 0.00000 0.01027 0.01017 -1.17079 D34 1.49942 0.00005 0.00000 0.01115 0.01112 1.51055 D35 -0.51975 -0.00004 0.00000 0.01111 0.01105 -0.50869 D36 -2.69003 0.00007 0.00000 0.01315 0.01309 -2.67694 D37 -2.66721 0.00003 0.00000 0.01046 0.01048 -2.65673 D38 1.59681 -0.00005 0.00000 0.01042 0.01041 1.60722 D39 -0.57347 0.00005 0.00000 0.01246 0.01244 -0.56103 D40 -0.64442 0.00003 0.00000 0.01062 0.01058 -0.63384 D41 -2.66359 -0.00006 0.00000 0.01057 0.01051 -2.65308 D42 1.44931 0.00004 0.00000 0.01262 0.01254 1.46186 D43 -2.51170 -0.00009 0.00000 0.00217 0.00215 -2.50956 D44 -0.50691 -0.00001 0.00000 0.00188 0.00184 -0.50507 D45 1.69460 -0.00014 0.00000 0.00100 0.00092 1.69552 D46 -0.43247 -0.00006 0.00000 0.00337 0.00335 -0.42912 D47 1.57232 0.00001 0.00000 0.00307 0.00305 1.57536 D48 -2.50935 -0.00012 0.00000 0.00220 0.00213 -2.50723 D49 1.58228 0.00002 0.00000 0.00382 0.00383 1.58611 D50 -2.69612 0.00010 0.00000 0.00353 0.00353 -2.69259 D51 -0.49460 -0.00003 0.00000 0.00266 0.00261 -0.49200 D52 -0.59980 0.00009 0.00000 0.01206 0.01208 -0.58772 D53 1.42506 0.00009 0.00000 0.01230 0.01231 1.43737 D54 -2.73913 0.00017 0.00000 0.01264 0.01269 -2.72644 D55 -2.68129 0.00002 0.00000 0.01073 0.01071 -2.67058 D56 -0.65642 0.00002 0.00000 0.01096 0.01093 -0.64549 D57 1.46257 0.00011 0.00000 0.01131 0.01132 1.47389 D58 1.58696 -0.00005 0.00000 0.01089 0.01089 1.59785 D59 -2.67136 -0.00005 0.00000 0.01113 0.01111 -2.66025 D60 -0.55237 0.00003 0.00000 0.01147 0.01149 -0.54088 D61 -1.07677 -0.00007 0.00000 0.01280 0.01274 -1.06402 D62 0.96286 -0.00001 0.00000 0.01313 0.01310 0.97596 D63 3.05180 -0.00005 0.00000 0.01320 0.01309 3.06489 D64 3.06023 -0.00002 0.00000 0.01296 0.01295 3.07318 D65 -1.18333 0.00004 0.00000 0.01329 0.01330 -1.17002 D66 0.90561 0.00001 0.00000 0.01336 0.01330 0.91891 D67 1.03965 -0.00002 0.00000 0.01250 0.01250 1.05215 D68 3.07928 0.00004 0.00000 0.01283 0.01286 3.09213 D69 -1.11497 0.00001 0.00000 0.01290 0.01285 -1.10212 D70 0.72765 0.00002 0.00000 0.01379 0.01379 0.74144 D71 2.79388 -0.00003 0.00000 0.01074 0.01080 2.80468 D72 -1.27066 0.00001 0.00000 0.01927 0.01936 -1.25131 D73 -1.43453 0.00005 0.00000 0.01363 0.01359 -1.42094 D74 0.63170 0.00000 0.00000 0.01058 0.01060 0.64230 D75 2.85034 0.00004 0.00000 0.01911 0.01916 2.86950 D76 2.80204 -0.00001 0.00000 0.01280 0.01274 2.81478 D77 -1.41491 -0.00006 0.00000 0.00975 0.00974 -1.40516 D78 0.80373 -0.00002 0.00000 0.01828 0.01830 0.82203 D79 2.42746 0.00005 0.00000 -0.03939 -0.03953 2.38793 D80 -1.76100 -0.00012 0.00000 -0.04451 -0.04455 -1.80555 D81 0.26975 -0.00006 0.00000 -0.04662 -0.04674 0.22301 D82 0.42071 0.00006 0.00000 -0.03384 -0.03386 0.38684 D83 2.51543 -0.00011 0.00000 -0.03895 -0.03888 2.47655 D84 -1.73700 -0.00005 0.00000 -0.04107 -0.04107 -1.77807 D85 -1.62597 0.00010 0.00000 -0.03086 -0.03095 -1.65692 D86 0.46875 -0.00006 0.00000 -0.03598 -0.03596 0.43279 D87 2.49951 0.00000 0.00000 -0.03809 -0.03816 2.46135 D88 1.13986 -0.00004 0.00000 -0.00501 -0.00519 1.13468 D89 -2.00147 -0.00002 0.00000 -0.00251 -0.00260 -2.00406 D90 -0.98551 -0.00015 0.00000 -0.01094 -0.01099 -0.99650 D91 2.15634 -0.00013 0.00000 -0.00844 -0.00840 2.14795 D92 -3.11002 0.00008 0.00000 -0.00559 -0.00576 -3.11578 D93 0.03184 0.00010 0.00000 -0.00309 -0.00317 0.02867 D94 3.01868 0.00120 0.00000 0.00155 0.00169 3.02038 D95 -0.14060 0.00084 0.00000 -0.01381 -0.01375 -0.15435 D96 -0.12315 0.00119 0.00000 -0.00073 -0.00067 -0.12382 D97 3.00075 0.00083 0.00000 -0.01609 -0.01611 2.98464 D98 -3.01463 -0.00021 0.00000 -0.00812 -0.00821 -3.02284 D99 0.16605 -0.00022 0.00000 -0.00579 -0.00584 0.16021 D100 0.12720 -0.00019 0.00000 -0.00585 -0.00586 0.12133 D101 -2.97531 -0.00020 0.00000 -0.00353 -0.00349 -2.97880 D102 -0.72168 0.00174 0.00000 0.00446 0.00438 -0.71730 D103 2.43857 0.00167 0.00000 0.02588 0.02585 2.46442 D104 2.43693 0.00209 0.00000 0.01924 0.01923 2.45616 D105 -0.68600 0.00202 0.00000 0.04066 0.04070 -0.64530 D106 0.70373 -0.00077 0.00000 0.01542 0.01541 0.71915 D107 -2.44213 -0.00075 0.00000 -0.00749 -0.00742 -2.44954 D108 -2.47549 -0.00077 0.00000 0.01320 0.01315 -2.46234 D109 0.66183 -0.00075 0.00000 -0.00971 -0.00968 0.65215 D110 -2.82901 -0.00085 0.00000 -0.01986 -0.01971 -2.84872 D111 1.23674 -0.00032 0.00000 0.00076 0.00077 1.23752 D112 0.29369 -0.00078 0.00000 -0.04154 -0.04147 0.25223 D113 -1.92373 -0.00025 0.00000 -0.02093 -0.02099 -1.94472 D114 2.79290 0.00289 0.00000 0.01242 0.01263 2.80553 D115 -1.23264 0.00033 0.00000 -0.00796 -0.00795 -1.24059 D116 -0.34441 0.00287 0.00000 0.03542 0.03557 -0.30884 D117 1.91324 0.00031 0.00000 0.01503 0.01499 1.92823 Item Value Threshold Converged? Maximum Force 0.005877 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.198362 0.001800 NO RMS Displacement 0.043094 0.001200 NO Predicted change in Energy=-4.198633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 20:53:36 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 -0.546395 1.919376 1.871037 2 1 0 -1.094938 0.962777 2.088164 3 1 0 -0.998770 2.743284 2.489505 4 6 0 -0.521386 2.107142 0.364560 5 1 0 -0.662318 3.208815 0.203133 6 1 0 -1.358005 1.575560 -0.161977 7 6 0 0.864559 1.762190 -0.160017 8 1 0 1.214340 0.823485 0.346277 9 1 0 0.824179 1.567878 -1.263721 10 6 0 1.864105 2.853517 0.188647 11 1 0 1.734476 3.114511 1.274932 12 1 0 1.623917 3.785961 -0.386996 13 6 0 3.310869 2.462500 -0.075512 14 1 0 3.524729 2.709095 -1.148488 15 1 0 3.458305 1.355246 0.029216 16 6 0 4.332018 3.190508 0.802208 17 1 0 5.245037 3.383376 0.180358 18 1 0 3.939882 4.201913 1.088238 19 6 0 4.773700 2.391779 2.026286 20 1 0 3.912699 1.770730 2.397673 21 1 0 5.576199 1.676402 1.706008 22 6 0 5.305538 3.228225 3.184122 23 1 0 6.212383 3.811796 2.875143 24 1 0 4.511016 3.972402 3.457196 25 6 0 5.624244 2.366357 4.406575 26 1 0 6.136682 1.445054 4.022106 27 1 0 6.319053 2.857113 5.139063 28 6 0 4.334561 1.881879 5.054676 29 1 0 4.397327 0.798198 5.347982 30 1 0 4.133537 2.484580 5.982027 31 6 0 3.293795 2.190716 4.040441 32 6 0 3.234331 1.588482 2.783949 33 6 0 2.277326 3.119249 4.253123 34 6 0 2.046584 1.902808 1.979741 35 1 0 4.005468 0.955177 2.387089 36 6 0 1.247776 3.184136 3.205684 37 1 0 2.239831 3.784844 5.094907 38 6 0 0.739249 1.965007 2.598876 39 1 0 2.155162 2.049485 0.917922 40 1 0 0.852768 4.140925 2.906774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123888 0.000000 3 H 1.125154 1.827711 0.000000 4 C 1.518339 2.146938 2.268912 0.000000 5 H 2.111397 2.963982 2.357417 1.122321 0.000000 6 H 2.215867 2.346879 2.919415 1.122387 1.812404 7 C 2.478039 3.087557 3.384450 1.521517 2.134468 8 H 2.574113 2.895917 3.630001 2.158900 3.038443 9 H 3.439293 3.909513 4.334908 2.180058 2.655939 10 C 3.084407 3.992368 3.674527 2.505711 2.551326 11 H 2.643116 3.646490 3.013906 2.632960 2.627217 12 H 3.645972 4.635619 4.029878 2.825880 2.430683 13 C 4.354598 5.132426 5.023061 3.873774 4.052265 14 H 5.129838 5.904817 5.805015 4.361502 4.428088 15 H 4.443891 5.012516 5.276854 4.063956 4.521670 16 C 5.153357 6.005691 5.609303 4.992068 5.030172 17 H 6.208251 7.049419 6.687825 5.908835 5.909978 18 H 5.094059 6.069701 5.336799 4.981434 4.790606 19 C 5.343283 6.040429 5.801684 5.557003 5.791522 20 H 4.492545 5.081832 5.007676 4.889563 5.273981 21 H 6.129635 6.720072 6.706886 6.258239 6.597425 22 C 6.138599 6.877461 6.360971 6.569611 6.670981 23 H 7.090174 7.882460 7.300079 7.385967 7.400321 24 H 5.684032 6.508365 5.727556 6.194244 6.159171 25 C 6.686219 7.245169 6.905182 7.360288 7.609174 26 H 7.036732 7.501270 7.412756 7.625344 7.995112 27 H 7.661183 8.237946 7.783550 8.375556 8.557257 28 C 5.827581 6.254951 5.980514 6.754861 7.089925 29 H 6.147078 6.388934 6.408753 7.123311 7.607928 30 H 6.254715 6.694401 6.213310 7.305252 7.544559 31 C 4.418936 4.957842 4.597483 5.298555 5.604667 32 C 3.903433 4.429243 4.397660 4.497539 4.946713 33 C 3.884254 4.550779 3.739586 4.896741 5.005193 34 C 2.595309 3.280941 3.200068 3.040564 3.492870 35 H 4.681394 5.109164 5.315093 5.090191 5.624658 36 C 2.569037 3.416372 2.398798 3.515940 3.558705 37 H 4.651490 5.303324 4.285032 5.728454 5.716969 38 C 1.478077 2.151635 1.907456 2.569351 3.041551 39 H 2.867711 3.621264 3.591450 2.733760 3.129404 40 H 2.822355 3.816321 2.357054 3.533755 3.236355 6 7 8 9 10 6 H 0.000000 7 C 2.230386 0.000000 8 H 2.727800 1.122429 0.000000 9 H 2.444550 1.121406 1.816161 0.000000 10 C 3.483979 1.520413 2.137305 2.200839 0.000000 11 H 3.741191 2.155134 2.526210 3.108935 1.124694 12 H 3.718651 2.173429 3.079238 2.515576 1.121832 13 C 4.753159 2.545979 2.694385 2.897554 1.521775 14 H 5.108737 2.991690 3.335827 2.934046 2.136927 15 H 4.825135 2.632286 2.327805 2.942026 2.193560 16 C 5.992835 3.871594 3.940887 4.382457 2.565271 17 H 6.854601 4.683235 4.777770 4.992533 3.422209 18 H 6.043871 4.119224 4.403733 4.709296 2.633683 19 C 6.561441 4.523017 4.236864 5.205927 3.472155 20 H 5.862612 3.979071 3.519466 4.794363 3.201400 21 H 7.182111 5.068428 4.647811 5.604709 4.179428 22 C 7.637440 5.749332 5.529380 6.528602 4.577853 23 H 8.457873 6.481690 6.348669 7.155285 5.200296 24 H 7.299909 5.591593 5.519200 6.454577 4.352178 25 C 8.381457 6.623698 6.189808 7.471978 5.671585 26 H 8.584516 6.736914 6.174749 7.495182 5.910507 27 H 9.417039 7.683138 7.291401 8.535304 6.659819 28 C 7.727393 6.264843 5.746738 7.234883 5.543056 29 H 8.005484 6.614211 5.928668 7.554761 6.104120 30 H 8.290485 6.995196 6.560688 8.018296 6.232952 31 C 6.299045 4.871208 4.454245 5.883967 4.161686 32 C 5.456024 3.783243 3.256966 4.710933 3.195844 33 C 5.923826 4.828387 4.654451 5.912187 4.094060 34 C 4.035501 2.448575 2.127386 3.482313 2.035968 35 H 5.970716 4.123631 3.460152 4.881026 3.608639 36 C 4.551785 3.673788 3.708099 4.771510 3.097044 37 H 6.742417 5.796268 5.689531 6.881218 5.007986 38 C 3.488904 2.769174 2.569627 3.883887 2.804274 39 H 3.705824 1.705916 1.647726 2.600583 1.123843 40 H 4.570104 3.881201 4.206220 4.900451 3.173080 11 12 13 14 15 11 H 0.000000 12 H 1.795849 0.000000 13 C 2.175738 2.166652 0.000000 14 H 3.040120 2.313568 1.121527 0.000000 15 H 2.760146 3.073530 1.121925 1.795635 0.000000 16 C 2.641301 3.017049 1.530730 2.165338 2.174644 17 H 3.687061 3.687340 2.157426 2.275949 2.707132 18 H 2.465992 2.777234 2.185299 2.720993 3.075217 19 C 3.213060 4.205806 2.561724 3.426340 2.606330 20 H 2.794808 4.129657 2.637687 3.688673 2.447181 21 H 4.124660 4.944839 2.987220 3.663759 2.720340 22 C 4.050978 5.159291 3.897468 4.712991 4.107768 23 H 4.806094 5.629941 4.352671 4.962765 4.660353 24 H 3.634203 4.811228 4.024945 4.876580 4.439454 25 C 5.049477 6.402829 5.044804 5.948458 4.987476 26 H 5.451007 6.729419 5.080442 5.929177 4.808840 27 H 6.001343 7.310567 6.032966 6.882111 6.045661 28 C 4.750399 6.370629 5.263449 6.310258 5.128394 29 H 5.389418 7.036228 5.776208 6.827670 5.429672 30 H 5.320626 6.968231 6.113187 7.159979 6.096499 31 C 3.306496 4.993545 4.124952 5.219869 4.100610 32 C 2.618294 4.180579 2.991033 4.099288 2.773647 33 C 3.027265 4.733091 4.498512 5.558924 4.727347 34 C 1.436103 3.053909 2.477043 3.552581 2.469277 35 H 3.325210 4.623924 2.969662 3.975882 2.453367 36 C 1.992367 3.662106 3.942506 4.936495 4.280330 37 H 3.911131 5.516395 5.443248 6.464378 5.748813 38 C 2.016101 3.607484 3.743405 4.728139 3.790544 39 H 1.199463 2.236154 1.578972 2.565316 1.723354 40 H 2.119869 3.401410 4.213479 5.063068 4.777988 16 17 18 19 20 16 C 0.000000 17 H 1.121383 0.000000 18 H 1.121840 1.788206 0.000000 19 C 1.526898 2.147760 2.202674 0.000000 20 H 2.176490 3.048317 2.761523 1.124701 0.000000 21 H 2.158091 2.313230 3.072031 1.121760 1.804032 22 C 2.573457 3.008377 2.684365 1.524165 2.163976 23 H 2.866850 2.895025 2.917101 2.192445 3.111667 24 H 2.773510 3.409312 2.447617 2.148226 2.515537 25 C 3.916699 4.363375 4.149422 2.527815 2.705521 26 H 4.083034 4.394445 4.586260 2.595632 2.773256 27 H 4.782026 5.100904 4.886525 3.506284 3.806046 28 C 4.449270 5.180969 4.612045 3.102255 2.692580 29 H 5.137264 5.840043 5.471741 3.703353 3.144043 30 H 5.231468 5.975168 5.189982 4.008280 3.661413 31 C 3.544523 4.486650 3.630130 2.507462 1.805025 32 C 2.774653 3.747434 3.194254 1.894464 0.801627 33 C 4.016921 5.046235 3.735338 3.423433 2.817027 34 C 2.875408 3.957268 3.108898 2.770997 1.916898 35 H 2.759563 3.507469 3.497515 1.668587 0.820880 36 C 3.910151 5.017010 3.573077 3.801440 3.122885 37 H 4.812250 5.774534 4.372358 4.216344 3.759017 38 C 4.199745 5.306894 4.186864 4.097168 3.185751 39 H 2.460493 3.445372 2.801282 2.863979 2.314369 40 H 4.175844 5.224869 3.583443 4.382748 3.903868 21 22 23 24 25 21 H 0.000000 22 C 2.160146 0.000000 23 H 2.516249 1.121780 0.000000 24 H 3.077805 1.122334 1.805334 0.000000 25 C 2.787724 1.529307 2.186432 2.172551 0.000000 26 H 2.394154 2.138391 2.631106 3.057679 1.122144 27 H 3.705641 2.233099 2.459295 2.709528 1.122559 28 C 3.577354 2.500883 3.464268 2.636923 1.522509 29 H 3.927462 3.378190 4.300132 3.696426 2.202430 30 H 4.584623 3.123278 3.966842 2.954806 2.172150 31 C 3.305066 2.420086 3.536096 2.235219 2.365565 32 C 2.579540 2.671852 3.717557 2.786800 2.991603 33 C 4.410460 3.213208 4.226478 2.520067 3.433985 34 C 3.547446 3.718608 4.669032 3.541118 4.347879 35 H 1.857749 2.737186 3.642655 3.241042 2.947912 36 C 4.822606 4.058058 5.015031 3.366505 4.611331 37 H 5.202068 3.655063 4.550742 2.806342 3.733652 38 C 4.927128 4.773806 5.782918 4.358047 5.224178 39 H 3.530405 4.055855 4.837095 3.961763 4.930074 40 H 5.461365 4.553801 5.369805 3.703261 5.307116 26 27 28 29 30 26 H 0.000000 27 H 1.809630 0.000000 28 C 2.122418 2.212783 0.000000 29 H 2.280730 2.824148 1.124426 0.000000 30 H 2.989063 2.371887 1.124117 1.820847 0.000000 31 C 2.939108 3.286829 1.485681 2.206027 2.135716 32 C 3.158678 4.083074 2.540234 2.924274 3.440824 33 C 4.213185 4.145981 2.530966 3.328723 2.614849 34 C 4.594529 5.398704 3.832819 4.253375 4.551058 35 H 2.730446 4.067357 2.843079 2.990833 3.908843 36 C 5.252842 5.437163 3.826603 4.494643 4.065105 37 H 4.670222 4.183622 2.830334 3.693087 2.462477 38 C 5.606088 6.195370 4.354783 4.722347 4.820463 39 H 5.084663 5.984001 4.678739 5.120396 5.454213 40 H 6.035846 6.042480 4.673292 5.449516 4.792088 31 32 33 34 35 31 C 0.000000 32 C 1.394630 0.000000 33 C 1.393059 2.327569 0.000000 34 C 2.425883 1.468433 2.588675 0.000000 35 H 2.183256 1.073883 3.339425 2.213857 0.000000 36 C 2.422786 2.582706 1.470140 1.944950 3.639123 37 H 2.182655 3.339695 1.073789 3.644676 4.296134 38 C 2.941897 2.530110 2.536630 1.447867 3.425317 39 H 3.326643 2.204355 3.504694 1.077387 2.603765 40 H 3.323722 3.493121 2.210395 2.700695 4.512048 36 37 38 39 40 36 C 0.000000 37 H 2.216797 0.000000 38 C 1.453647 3.434199 0.000000 39 H 2.710098 4.523919 2.199443 0.000000 40 H 1.077416 2.615084 2.200524 3.166367 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0272739 0.4483022 0.3472560 Leave Link 202 at Tue Nov 17 20:53:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 20:53:37 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= 583.338880741 ECS= 7.298147643 EG= 0.838768730 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 591.475797115 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.9156486232 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 20:53:37 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 Tue Nov 17 20:53:37 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:53:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 20:53:38 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= 0.912262849839294 DIIS: error= 6.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.912262849839294 IErMin= 1 ErrMin= 6.09D-03 ErrMax= 6.09D-03 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.08D-03 MaxDP=1.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.903347362784757 Delta-E= -0.008915487055 Rises=F Damp=F DIIS: error= 2.54D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.903347362784757 IErMin= 2 ErrMin= 2.54D-03 ErrMax= 2.54D-03 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 2.45D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02 Coeff-Com: -0.547D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D+00 0.153D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.69D-04 MaxDP=8.89D-03 DE=-8.92D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.901164844429900 Delta-E= -0.002182518355 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.901164844429900 IErMin= 3 ErrMin= 4.00D-04 ErrMax= 4.00D-04 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: 0.232D+00-0.792D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.231D+00-0.789D+00 0.156D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=2.96D-03 DE=-2.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.901016306846827 Delta-E= -0.000148537583 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.901016306846827 IErMin= 4 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.86D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.147D+00 0.518D+00-0.116D+01 0.179D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.147D+00 0.518D+00-0.116D+01 0.179D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=1.21D-03 DE=-1.49D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.900998657701962 Delta-E= -0.000017649145 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.900998657701962 IErMin= 5 ErrMin= 6.65D-05 ErrMax= 6.65D-05 EMaxC= 1.00D-01 BMatC= 2.93D-07 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-01-0.228D+00 0.537D+00-0.110D+01 0.173D+01 Coeff: 0.641D-01-0.228D+00 0.537D+00-0.110D+01 0.173D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.36D-05 MaxDP=6.80D-04 DE=-1.76D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.900993340502623 Delta-E= -0.000005317199 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.900993340502623 IErMin= 6 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 2.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-01 0.596D-01-0.148D+00 0.390D+00-0.117D+01 0.188D+01 Coeff: -0.165D-01 0.596D-01-0.148D+00 0.390D+00-0.117D+01 0.188D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=6.33D-04 DE=-5.32D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.900990254591875 Delta-E= -0.000003085911 Rises=F Damp=F DIIS: error= 3.27D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.900990254591875 IErMin= 7 ErrMin= 3.27D-05 ErrMax= 3.27D-05 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 1.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.519D-01-0.120D+00 0.230D+00-0.315D+00-0.249D+00 Coeff-Com: 0.142D+01 Coeff: -0.146D-01 0.519D-01-0.120D+00 0.230D+00-0.315D+00-0.249D+00 Coeff: 0.142D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=5.11D-04 DE=-3.09D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.900988521767658 Delta-E= -0.000001732824 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.900988521767658 IErMin= 8 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 4.29D-08 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.230D-01-0.532D-01 0.949D-01-0.858D-01-0.101D+00 Coeff-Com: -0.310D+00 0.144D+01 Coeff: -0.642D-02 0.230D-01-0.532D-01 0.949D-01-0.858D-01-0.101D+00 Coeff: -0.310D+00 0.144D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.07D-05 MaxDP=4.73D-04 DE=-1.73D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.900987245689180 Delta-E= -0.000001276078 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.900987245689180 IErMin= 9 ErrMin= 2.35D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 4.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.173D-01-0.408D-01 0.790D-01-0.129D+00 0.215D+00 Coeff-Com: -0.527D+00-0.168D-01 0.141D+01 Coeff: -0.481D-02 0.173D-01-0.408D-01 0.790D-01-0.129D+00 0.215D+00 Coeff: -0.527D+00-0.168D-01 0.141D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=4.75D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.900986191397806 Delta-E= -0.000001054291 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.900986191397806 IErMin=10 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 3.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.725D-02 0.258D-01-0.608D-01 0.119D+00-0.205D+00 0.295D+00 Coeff-Com: -0.278D+00-0.384D+00 0.155D+00 0.134D+01 Coeff: -0.725D-02 0.258D-01-0.608D-01 0.119D+00-0.205D+00 0.295D+00 Coeff: -0.278D+00-0.384D+00 0.155D+00 0.134D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=5.02D-04 DE=-1.05D-06 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.900985299114382 Delta-E= -0.000000892283 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.900985299114382 IErMin=11 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-02 0.193D-01-0.467D-01 0.101D+00-0.202D+00 0.277D+00 Coeff-Com: -0.175D+00-0.111D+00-0.314D+00 0.256D+00 0.120D+01 Coeff: -0.538D-02 0.193D-01-0.467D-01 0.101D+00-0.202D+00 0.277D+00 Coeff: -0.175D+00-0.111D+00-0.314D+00 0.256D+00 0.120D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=4.49D-04 DE=-8.92D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.900984690478481 Delta-E= -0.000000608636 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.900984690478481 IErMin=12 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.198D-01-0.473D-01 0.984D-01-0.181D+00 0.213D+00 Coeff-Com: -0.105D+00-0.844D-02-0.432D-01-0.446D+00 0.200D+00 0.130D+01 Coeff: -0.550D-02 0.198D-01-0.473D-01 0.984D-01-0.181D+00 0.213D+00 Coeff: -0.105D+00-0.844D-02-0.432D-01-0.446D+00 0.200D+00 0.130D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.90D-05 MaxDP=4.59D-04 DE=-6.09D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.900984252869876 Delta-E= -0.000000437609 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.900984252869876 IErMin=13 ErrMin= 6.63D-06 ErrMax= 6.63D-06 EMaxC= 1.00D-01 BMatC= 9.39D-09 BMatP= 1.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-02 0.216D-01-0.512D-01 0.102D+00-0.181D+00 0.188D+00 Coeff-Com: -0.979D-01 0.605D-01-0.171D-01-0.910D-01-0.360D+00 0.402D+00 Coeff-Com: 0.103D+01 Coeff: -0.603D-02 0.216D-01-0.512D-01 0.102D+00-0.181D+00 0.188D+00 Coeff: -0.979D-01 0.605D-01-0.171D-01-0.910D-01-0.360D+00 0.402D+00 Coeff: 0.103D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.65D-04 DE=-4.38D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.900984072034248 Delta-E= -0.000000180836 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.900984072034248 IErMin=14 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 9.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.444D-02-0.104D-01 0.216D-01-0.361D-01 0.344D-01 Coeff-Com: -0.593D-02-0.684D-02 0.324D-01-0.699D-01-0.428D-01-0.431D+00 Coeff-Com: 0.917D-01 0.142D+01 Coeff: -0.124D-02 0.444D-02-0.104D-01 0.216D-01-0.361D-01 0.344D-01 Coeff: -0.593D-02-0.684D-02 0.324D-01-0.699D-01-0.428D-01-0.431D+00 Coeff: 0.917D-01 0.142D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=3.90D-04 DE=-1.81D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.900983947715076 Delta-E= -0.000000124319 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.900983947715076 IErMin=15 ErrMin= 3.60D-06 ErrMax= 3.60D-06 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.590D-02-0.139D-01 0.281D-01-0.479D-01 0.455D-01 Coeff-Com: -0.166D-01 0.254D-02 0.471D-01-0.496D-01-0.625D-01-0.334D+00 Coeff-Com: -0.310D-01 0.115D+01 0.278D+00 Coeff: -0.164D-02 0.590D-02-0.139D-01 0.281D-01-0.479D-01 0.455D-01 Coeff: -0.166D-01 0.254D-02 0.471D-01-0.496D-01-0.625D-01-0.334D+00 Coeff: -0.310D-01 0.115D+01 0.278D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.71D-05 DE=-1.24D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.900983933194084 Delta-E= -0.000000014521 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.900983933194084 IErMin=16 ErrMin= 1.33D-06 ErrMax= 1.33D-06 EMaxC= 1.00D-01 BMatC= 2.70D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.954D-04 0.251D-03-0.108D-02 0.336D-02-0.401D-02 Coeff-Com: 0.325D-02-0.484D-02-0.143D-01 0.145D-01 0.826D-02 0.858D-01 Coeff-Com: -0.400D-01-0.421D+00 0.850D-02 0.136D+01 Coeff: 0.257D-04-0.954D-04 0.251D-03-0.108D-02 0.336D-02-0.401D-02 Coeff: 0.325D-02-0.484D-02-0.143D-01 0.145D-01 0.826D-02 0.858D-01 Coeff: -0.400D-01-0.421D+00 0.850D-02 0.136D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.79D-06 MaxDP=1.08D-04 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.900983924452248 Delta-E= -0.000000008742 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.900983924452248 IErMin=17 ErrMin= 8.43D-07 ErrMax= 8.43D-07 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-03 0.414D-03-0.984D-03 0.175D-02-0.183D-02 0.859D-05 Coeff-Com: 0.226D-02 0.804D-03-0.919D-02 0.369D-02 0.664D-02 0.455D-01 Coeff-Com: -0.180D-01-0.245D+00-0.787D-01 0.806D+00 0.487D+00 Coeff: -0.115D-03 0.414D-03-0.984D-03 0.175D-02-0.183D-02 0.859D-05 Coeff: 0.226D-02 0.804D-03-0.919D-02 0.369D-02 0.664D-02 0.455D-01 Coeff: -0.180D-01-0.245D+00-0.787D-01 0.806D+00 0.487D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=8.97D-06 DE=-8.74D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.900983923569811 Delta-E= -0.000000000882 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.900983923569811 IErMin=18 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.548D-03-0.129D-02 0.263D-02-0.523D-02 0.479D-02 Coeff-Com: -0.747D-03 0.213D-02 0.624D-02-0.281D-02-0.756D-02-0.244D-01 Coeff-Com: 0.665D-02 0.113D+00 0.349D-01-0.545D+00-0.146D+00 0.156D+01 Coeff: -0.154D-03 0.548D-03-0.129D-02 0.263D-02-0.523D-02 0.479D-02 Coeff: -0.747D-03 0.213D-02 0.624D-02-0.281D-02-0.756D-02-0.244D-01 Coeff: 0.665D-02 0.113D+00 0.349D-01-0.545D+00-0.146D+00 0.156D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=2.22D-05 DE=-8.82D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.900983923253648 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.900983923253648 IErMin=19 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 5.52D-12 BMatP= 1.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-04 0.291D-03-0.692D-03 0.142D-02-0.266D-02 0.217D-02 Coeff-Com: -0.714D-04 0.132D-02 0.288D-02-0.194D-02-0.281D-02-0.127D-01 Coeff-Com: 0.360D-02 0.613D-01 0.157D-01-0.278D+00-0.102D+00 0.716D+00 Coeff-Com: 0.597D+00 Coeff: -0.813D-04 0.291D-03-0.692D-03 0.142D-02-0.266D-02 0.217D-02 Coeff: -0.714D-04 0.132D-02 0.288D-02-0.194D-02-0.281D-02-0.127D-01 Coeff: 0.360D-02 0.613D-01 0.157D-01-0.278D+00-0.102D+00 0.716D+00 Coeff: 0.597D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=8.21D-07 DE=-3.16D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.900983923234890 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.900983923234890 IErMin=20 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 8.31D-13 BMatP= 5.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-04-0.119D-03 0.277D-03-0.564D-03 0.112D-02-0.112D-02 Coeff-Com: 0.260D-03-0.492D-03-0.153D-02 0.103D-02 0.196D-02 0.678D-02 Coeff-Com: -0.223D-02-0.315D-01-0.852D-02 0.155D+00 0.523D-01-0.534D+00 Coeff-Com: -0.176D+00 0.154D+01 Coeff: 0.334D-04-0.119D-03 0.277D-03-0.564D-03 0.112D-02-0.112D-02 Coeff: 0.260D-03-0.492D-03-0.153D-02 0.103D-02 0.196D-02 0.678D-02 Coeff: -0.223D-02-0.315D-01-0.852D-02 0.155D+00 0.523D-01-0.534D+00 Coeff: -0.176D+00 0.154D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.92D-08 MaxDP=1.25D-06 DE=-1.88D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.900983923226022 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.900983923226022 IErMin=20 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 9.81D-14 BMatP= 8.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-06-0.790D-05 0.507D-04-0.230D-03 0.300D-03-0.159D-03 Coeff-Com: 0.250D-03 0.498D-03-0.437D-03-0.627D-03-0.269D-02 0.925D-03 Coeff-Com: 0.129D-01 0.342D-02-0.654D-01-0.225D-01 0.244D+00 0.895D-01 Coeff-Com: -0.988D+00 0.173D+01 Coeff: 0.961D-06-0.790D-05 0.507D-04-0.230D-03 0.300D-03-0.159D-03 Coeff: 0.250D-03 0.498D-03-0.437D-03-0.627D-03-0.269D-02 0.925D-03 Coeff: 0.129D-01 0.342D-02-0.654D-01-0.225D-01 0.244D+00 0.895D-01 Coeff: -0.988D+00 0.173D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=3.49D-07 DE=-8.87D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.900983923227159 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.11D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.900983923226022 IErMin=20 ErrMin= 8.11D-09 ErrMax= 8.11D-09 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 9.81D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-4.71D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.73D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.83D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.01D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.278D-05-0.133D-03 0.110D-03 0.133D-03 0.591D-03-0.180D-03 Coeff-Com: -0.285D-02-0.481D-03 0.139D-01 0.533D-02-0.580D-01-0.253D-01 Coeff-Com: 0.303D+00-0.825D+00 0.159D+01 Coeff: 0.278D-05-0.133D-03 0.110D-03 0.133D-03 0.591D-03-0.180D-03 Coeff: -0.285D-02-0.481D-03 0.139D-01 0.533D-02-0.580D-01-0.253D-01 Coeff: 0.303D+00-0.825D+00 0.159D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.61D-09 MaxDP=1.09D-07 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=9.61D-09 MaxDP=1.09D-07 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.900983923227 A.U. after 23 cycles Convg = 0.9613D-08 -V/T = 1.0062 KE=-1.449033870752D+02 PE=-1.151494098797D+03 EE= 6.183828211719D+02 Leave Link 502 at Tue Nov 17 20:53:38 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 Tue Nov 17 20:53:38 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 20:53:38 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 203.6667922032 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 20:53:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.729D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 20:53:39 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 20:53:39 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. 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= -230.905980654359 Leave Link 401 at Tue Nov 17 20:53:40 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 20:53:41 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000807 CU -0.000873 UV -0.000910 TOTAL -230.565966 ITN= 1 MaxIt= 64 E= -230.5633760224 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5668570440 DE=-3.48D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5673730382 DE=-5.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5674968104 DE=-1.24D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5675397818 DE=-4.30D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5675560470 DE=-1.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5675631766 DE=-7.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5675663515 DE=-3.17D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5675678218 DE=-1.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5675684830 DE=-6.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5675687650 DE=-2.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5675688665 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5675688863 DE=-1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5675688716 DE= 1.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5675688455 DE= 2.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5675688182 DE= 2.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5675687939 DE= 2.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5675687740 DE= 2.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5675687583 DE= 1.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5675687463 DE= 1.20D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5675687373 DE= 9.00D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5695773961 ( 4) 0.8677830 ( 6) 0.2496754 ( 20) 0.2046314 ( 47)-0.1484445 ( 37) 0.1069837 ( 5) 0.1055026 ( 22)-0.1019710 ( 24) 0.0960664 ( 1) 0.0918985 ( 7)-0.0830508 ( 58) 0.0810432 ( 137)-0.0795122 ( 21)-0.0755605 ( 113) 0.0716422 ( 71)-0.0666779 ( 70)-0.0648480 ( 106) 0.0569818 ( 76) 0.0486039 ( 19) 0.0431751 ( 45)-0.0412413 ( 26) 0.0402176 ( 32) 0.0364274 ( 99)-0.0327970 ( 66)-0.0315750 ( 107)-0.0310589 ( 28) 0.0289011 ( 39) 0.0286596 ( 2)-0.0273988 ( 166)-0.0267133 ( 3)-0.0265591 ( 125)-0.0258914 ( 154)-0.0256543 ( 72)-0.0242542 ( 149)-0.0234584 ( 63) 0.0230556 ( 56)-0.0228483 ( 108) 0.0217712 ( 52) 0.0212499 ( 68) 0.0210517 ( 13) 0.0199233 ( 103) 0.0198943 ( 173)-0.0190570 ( 132) 0.0180810 ( 109)-0.0175871 ( 124)-0.0166268 ( 150) 0.0163035 ( 31)-0.0161905 ( 49) 0.0158290 ( 86) 0.0157752 ( 102) 0.0152676 ( ( 2) EIGENVALUE -230.5675687306 ( 1) 0.8464894 ( 3)-0.2483525 ( 2)-0.2314052 ( 13) 0.1774561 ( 9)-0.1564552 ( 31)-0.1464727 ( 64) 0.1101036 ( 4)-0.0940477 ( 36)-0.0833991 ( 17)-0.0755711 ( 101)-0.0683383 ( 30) 0.0662440 ( 69)-0.0646046 ( 43)-0.0634079 ( 41)-0.0540512 ( 23) 0.0524700 ( 73) 0.0519768 ( 67) 0.0452868 ( 78)-0.0425298 ( 57) 0.0402603 ( 105)-0.0382640 ( 48) 0.0377816 ( 42) 0.0361256 ( 33)-0.0343626 ( 62) 0.0342183 ( 6)-0.0315590 ( 38)-0.0298063 ( 84)-0.0294310 ( 60)-0.0281165 ( 85)-0.0273812 ( 14)-0.0269879 ( 50)-0.0260118 ( 88)-0.0254612 ( 160)-0.0242126 ( 34)-0.0240622 ( 135) 0.0236842 ( 90) 0.0230514 ( 142) 0.0226264 ( 46) 0.0222029 ( 171) 0.0219689 ( 93)-0.0210805 ( 53)-0.0209423 ( 15) 0.0208195 ( 152) 0.0203505 ( 40)-0.0201271 ( 110) 0.0201231 ( 126) 0.0196739 ( 51) 0.0196613 ( 120) 0.0194048 ( 20)-0.0193050 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193735D+01 2 0.103121D-02 0.181942D+01 3 0.808211D-03 0.546655D-01 0.173388D+01 4 -0.567966D-01 0.213632D+00 -0.418031D+00 0.275299D+00 5 0.109065D-01 0.358132D+00 -0.690778D-01 0.300248D-01 0.161095D+00 6 -0.393526D-03 -0.199264D-01 -0.622854D-01 -0.357883D-01 -0.807745D-03 6 6 0.729564D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191790D+01 2 -0.103151D-02 0.983788D+00 3 -0.808183D-03 -0.546652D-01 0.182399D+01 4 0.567966D-01 -0.213633D+00 0.418031D+00 0.103414D+01 5 -0.109069D-01 -0.358132D+00 0.690778D-01 -0.300251D-01 0.147961D+00 6 0.393556D-03 0.199262D-01 0.622854D-01 0.357883D-01 0.807885D-03 6 6 0.922252D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192762D+01 2 -0.148974D-06 0.140161D+01 3 0.136123D-07 0.163071D-06 0.177893D+01 4 0.204185D-07 -0.234315D-06 -0.688215D-07 0.654720D+00 5 -0.182406D-06 0.736250D-08 0.256926D-07 -0.132786D-06 0.154528D+00 6 0.149209D-07 -0.720548D-07 0.953971D-08 0.261699D-08 0.701881D-07 6 6 0.825908D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 20:59:01 2009, MaxMem= 104857600 cpu: 319.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 20:59:01 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 Tue Nov 17 20:59:01 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= -0.0020087 Derivative Coupling -0.0006721957 0.0012818028 0.0016973696 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004355866 0.0006290551 0.0005771343 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0183157596 0.0330178243 0.0304682329 -0.0206035967 -0.0106494107 -0.0453167763 0.0462950932 -0.0269422927 0.0166332436 0.0542063792 -0.0101796056 0.0142928959 0.0045571579 0.0060599485 -0.0017476955 -0.0297380325 -0.0186186405 -0.0608190415 -0.0061697295 -0.0064061621 0.0045414147 -0.0297260644 0.0252762324 0.0377047938 -0.0028775217 0.0028224259 0.0030420324 0.0034798564 0.0037088224 -0.0010736039 Unscaled Gradient Difference 0.0012431548 -0.0036501696 0.0029112239 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000545990 -0.0002595398 -0.0004655172 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0236287333 -0.0034960021 -0.0142531783 0.0294921800 -0.0103463093 0.0417596949 -0.0029688747 0.0025664470 0.0195683073 -0.0619249758 0.1057287615 0.0011897038 -0.0050113013 -0.0120629038 0.0074752318 0.0457098731 -0.0045749418 -0.0762024504 -0.0011421828 -0.0057516493 0.0056641283 -0.0554482177 -0.0948801020 0.0263719021 0.0055540518 0.0281596274 0.0057346749 0.0209221582 -0.0014332183 -0.0197537212 Gradient of iOther State -0.0004992722 -0.0009584080 0.0059626095 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008414968 -0.0009291328 0.0020614306 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0048735826 0.0086287481 0.0043344377 -0.0049182487 0.0001441005 -0.0114372685 0.0119699249 -0.0055934331 0.0035583278 0.0124944037 -0.0129695505 0.0057841401 0.0007250433 0.0016590476 -0.0010860061 -0.0116289136 -0.0041969671 -0.0038857906 -0.0016016167 -0.0008547947 0.0003574168 -0.0000458965 0.0149881911 -0.0062137555 -0.0006186537 -0.0008411722 0.0003276035 -0.0001616911 0.0009233712 0.0002368546 Gradient of iVec State. 0.0007438827 -0.0046085776 0.0088738334 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008960958 -0.0011886727 0.0015959134 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0187551507 0.0051327460 -0.0099187406 0.0245739313 -0.0102022088 0.0303224264 0.0090010503 -0.0030269860 0.0231266352 -0.0494305721 0.0927592110 0.0069738439 -0.0042862580 -0.0104038562 0.0063892256 0.0340809595 -0.0087719089 -0.0800882409 -0.0027437995 -0.0066064441 0.0060215451 -0.0554941142 -0.0798919109 0.0201581467 0.0049353981 0.0273184552 0.0060622784 0.0207604671 -0.0005098471 -0.0195168666 The angle between DerCp and UGrDif has cos=-0.138 and it is: 1.710 rad or : 97.96 degrees. The length**2 of DerCp is:0.0194 and GrDif is:0.0416 But the length of DerCp is:0.1394 and GrDif is:0.2040 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1394) and UGrDif(L=0.2040) is 97.96 degs Angle of Force (L=0.1826) and UGrDif(L=0.2040) is 8.63 degs Angle of Force (L=0.1826) and DerCp (L=0.1394) is 90.68 degs Projected Gradient of iVec State. -0.0002636974 -0.0015346874 0.0059685500 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007742573 -0.0010598390 0.0019189321 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005280236 0.0027738241 -0.0021633629 0.0014472323 0.0008931707 0.0002688256 0.0039525348 -0.0008442856 0.0027268192 -0.0026969811 -0.0007726828 0.0035180484 -0.0005327644 -0.0005496625 -0.0000521845 -0.0021292933 -0.0015454403 -0.0013072824 -0.0006858488 -0.0003573036 0.0001622974 -0.0005931945 0.0013502866 -0.0098846625 0.0004128649 0.0014842426 0.0003896045 0.0013353811 0.0001623771 -0.0015455848 Projected Ivec Gradient: RMS= 0.00135 MAX= 0.00988 Leave Link 1003 at Tue Nov 17 21:00:24 2009, MaxMem= 104857600 cpu: 82.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.092759211 RMS 0.016664882 Leave Link 716 at Tue Nov 17 21:00:24 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:00:25 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= 86.395071364 ECS= 2.211817621 EG= 0.228873616 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.835762601 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 120.1201844362 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:00:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:00:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:00:27 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. Leave Link 401 at Tue Nov 17 21:00:27 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= 0.216453686174390 DIIS: error= 6.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.216453686174390 IErMin= 1 ErrMin= 6.01D-03 ErrMax= 6.01D-03 EMaxC= 1.00D-01 BMatC= 1.01D-03 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-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=2.22D-03 MaxDP=1.26D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212300145990938 Delta-E= -0.004153540183 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212300145990938 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.01D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: -0.641D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.624D+00 0.162D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.77D-03 MaxDP=1.03D-02 DE=-4.15D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211109381122995 Delta-E= -0.001190764868 Rises=F Damp=F DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211109381122995 IErMin= 3 ErrMin= 4.01D-04 ErrMax= 4.01D-04 EMaxC= 1.00D-01 BMatC= 8.24D-06 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 Coeff-Com: 0.288D+00-0.868D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.286D+00-0.865D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=3.05D-03 DE=-1.19D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211040974299536 Delta-E= -0.000068406823 Rises=F Damp=F DIIS: error= 8.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211040974299536 IErMin= 4 ErrMin= 8.27D-05 ErrMax= 8.27D-05 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 8.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D+00 0.489D+00-0.102D+01 0.169D+01 Coeff: -0.157D+00 0.489D+00-0.102D+01 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=9.58D-04 DE=-6.84D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211034735204336 Delta-E= -0.000006239095 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211034735204336 IErMin= 5 ErrMin= 5.37D-05 ErrMax= 5.37D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 5.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.337D+00 0.717D+00-0.134D+01 0.185D+01 Coeff: 0.108D+00-0.337D+00 0.717D+00-0.134D+01 0.185D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=6.64D-04 DE=-6.24D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211032199747820 Delta-E= -0.000002535457 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211032199747820 IErMin= 6 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 6.08D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.603D-01 0.190D+00-0.417D+00 0.894D+00-0.226D+01 0.265D+01 Coeff: -0.603D-01 0.190D+00-0.417D+00 0.894D+00-0.226D+01 0.265D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=9.20D-04 DE=-2.54D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211029661016383 Delta-E= -0.000002538731 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211029661016383 IErMin= 7 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 6.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-01-0.980D-01 0.210D+00-0.452D+00 0.138D+01-0.249D+01 Coeff-Com: 0.242D+01 Coeff: 0.314D-01-0.980D-01 0.210D+00-0.452D+00 0.138D+01-0.249D+01 Coeff: 0.242D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=8.59D-04 DE=-2.54D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211028327285646 Delta-E= -0.000001333731 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211028327285646 IErMin= 8 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 8.30D-09 BMatP= 2.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-02-0.135D-01 0.270D-01-0.370D-01-0.162D+00 0.688D+00 Coeff-Com: -0.144D+01 0.194D+01 Coeff: 0.460D-02-0.135D-01 0.270D-01-0.370D-01-0.162D+00 0.688D+00 Coeff: -0.144D+01 0.194D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=4.78D-04 DE=-1.33D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211028002668215 Delta-E= -0.000000324617 Rises=F Damp=F DIIS: error= 4.16D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211028002668215 IErMin= 9 ErrMin= 4.16D-06 ErrMax= 4.16D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 8.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-02-0.177D-01 0.384D-01-0.800D-01 0.229D+00-0.396D+00 Coeff-Com: 0.485D+00-0.839D+00 0.157D+01 Coeff: 0.563D-02-0.177D-01 0.384D-01-0.800D-01 0.229D+00-0.396D+00 Coeff: 0.485D+00-0.839D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.94D-05 MaxDP=1.67D-04 DE=-3.25D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211027964087521 Delta-E= -0.000000038581 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211027964087521 IErMin=10 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-02 0.642D-02-0.139D-01 0.299D-01-0.844D-01 0.149D+00 Coeff-Com: -0.161D+00 0.191D+00-0.550D+00 0.144D+01 Coeff: -0.204D-02 0.642D-02-0.139D-01 0.299D-01-0.844D-01 0.149D+00 Coeff: -0.161D+00 0.191D+00-0.550D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=3.69D-05 DE=-3.86D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211027961201069 Delta-E= -0.000000002886 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211027961201069 IErMin=11 ErrMin= 3.94D-07 ErrMax= 3.94D-07 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.930D-03 0.206D-02-0.503D-02 0.193D-01-0.432D-01 Coeff-Com: 0.621D-01-0.818D-01 0.182D+00-0.631D+00 0.150D+01 Coeff: 0.291D-03-0.930D-03 0.206D-02-0.503D-02 0.193D-01-0.432D-01 Coeff: 0.621D-01-0.818D-01 0.182D+00-0.631D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=8.11D-06 DE=-2.89D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211027960981880 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211027960981880 IErMin=12 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.440D-03-0.981D-03 0.235D-02-0.903D-02 0.204D-01 Coeff-Com: -0.301D-01 0.392D-01-0.753D-01 0.250D+00-0.768D+00 0.157D+01 Coeff: -0.137D-03 0.440D-03-0.981D-03 0.235D-02-0.903D-02 0.204D-01 Coeff: -0.301D-01 0.392D-01-0.753D-01 0.250D+00-0.768D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.52D-06 DE=-2.19D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211027960964657 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.37D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211027960964657 IErMin=13 ErrMin= 3.37D-08 ErrMax= 3.37D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.405D-04-0.131D-03 0.290D-03-0.699D-03 0.275D-02-0.647D-02 Coeff-Com: 0.101D-01-0.140D-01 0.249D-01-0.814D-01 0.267D+00-0.728D+00 Coeff-Com: 0.153D+01 Coeff: 0.405D-04-0.131D-03 0.290D-03-0.699D-03 0.275D-02-0.647D-02 Coeff: 0.101D-01-0.140D-01 0.249D-01-0.814D-01 0.267D+00-0.728D+00 Coeff: 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=5.54D-07 DE=-1.72D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211027960963421 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.211027960963421 IErMin=14 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.507D-04-0.109D-03 0.234D-03-0.768D-03 0.176D-02 Coeff-Com: -0.293D-02 0.431D-02-0.686D-02 0.217D-01-0.746D-01 0.238D+00 Coeff-Com: -0.758D+00 0.158D+01 Coeff: -0.159D-04 0.507D-04-0.109D-03 0.234D-03-0.768D-03 0.176D-02 Coeff: -0.293D-02 0.431D-02-0.686D-02 0.217D-01-0.746D-01 0.238D+00 Coeff: -0.758D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.26D-07 DE=-1.24D-12 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.211027960963378 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.00D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.211027960963378 IErMin=15 ErrMin= 3.00D-09 ErrMax= 3.00D-09 EMaxC= 1.00D-01 BMatC= 1.11D-15 BMatP= 1.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-06-0.816D-06 0.906D-06 0.433D-05-0.265D-04-0.192D-04 Coeff-Com: 0.246D-03-0.530D-03 0.357D-03-0.761D-03 0.553D-02-0.349D-01 Coeff-Com: 0.201D+00-0.728D+00 0.156D+01 Coeff: 0.235D-06-0.816D-06 0.906D-06 0.433D-05-0.265D-04-0.192D-04 Coeff: 0.246D-03-0.530D-03 0.357D-03-0.761D-03 0.553D-02-0.349D-01 Coeff: 0.201D+00-0.728D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.66D-09 MaxDP=5.21D-08 DE=-4.26D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=7.66D-09 MaxDP=5.21D-08 DE=-4.26D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211027960963 A.U. after 16 cycles Convg = 0.7660D-08 -V/T = 1.0043 KE=-4.946813198854D+01 PE=-1.699152973591D+02 EE= 9.947427287242D+01 Leave Link 502 at Tue Nov 17 21:00:27 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:00:27 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211027960963 ONIOM: gridpoint 2 method: high system: model energy: -230.567568730618 ONIOM: gridpoint 3 method: low system: real energy: 0.900983923227 ONIOM: extrapolated energy = -229.877612768354 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=0.1397) and UGrDif(L=0.2044) is 97.98 degs Angle of Force (L=0.1831) and UGrDif(L=0.2044) is 8.41 degs Angle of Force (L=0.1831) and DerCp (L=0.1397) is 90.58 degs Conical Intersection: SCoef= 0.01965184 EDif= -0.00200867 (' Scaled Projected Gradient of iVec State. ') -0.0001731514 -0.0011613949 0.0043544285 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005601648 -0.0007720483 0.0013816851 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0007979381 0.0023098489 -0.0019908008 0.0020435179 0.0007417567 0.0011653079 0.0037496059 -0.0007111244 0.0030245307 -0.0039843758 0.0011591887 0.0034932280 -0.0006374982 -0.0007859053 0.0000877246 -0.0012122061 -0.0015674427 -0.0024794006 -0.0006864255 -0.0004399061 0.0002493540 -0.0015590742 -0.0008785145 -0.0078719224 0.0005219192 0.0019808919 0.0004827735 0.0016999149 0.0001246501 -0.0018969085 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:00:27 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 0.000173151 0.001161395 -0.004354428 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 0.000560165 0.000772048 -0.001381685 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000797938 -0.002309849 0.001990801 32 6 -0.002043518 -0.000741757 -0.001165308 33 6 -0.003749606 0.000711124 -0.003024531 34 6 0.003984376 -0.001159189 -0.003493228 35 1 0.000637498 0.000785905 -0.000087725 36 6 0.001212206 0.001567443 0.002479401 37 1 0.000686426 0.000439906 -0.000249354 38 6 0.001559074 0.000878514 0.007871922 39 1 -0.000521919 -0.001980892 -0.000482773 40 1 -0.001699915 -0.000124650 0.001896908 ------------------------------------------------------------------- Cartesian Forces: Max 0.007871922 RMS 0.001225588 Leave Link 716 at Tue Nov 17 21:00:28 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003926215 RMS 0.000712872 Search for a local minimum. Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- 0.00134 0.00498 0.00523 0.00542 0.00588 Eigenvalues --- 0.00791 0.00887 0.01095 0.01247 0.01568 Eigenvalues --- 0.01816 0.01981 0.02040 0.02135 0.02454 Eigenvalues --- 0.02645 0.02963 0.03234 0.03505 0.03586 Eigenvalues --- 0.03615 0.03690 0.03823 0.04311 0.04590 Eigenvalues --- 0.04770 0.04850 0.04937 0.04943 0.04988 Eigenvalues --- 0.05049 0.05138 0.05328 0.05589 0.06400 Eigenvalues --- 0.06864 0.07798 0.07881 0.08062 0.08203 Eigenvalues --- 0.08266 0.08302 0.08480 0.08600 0.08659 Eigenvalues --- 0.08710 0.08795 0.09726 0.10250 0.11199 Eigenvalues --- 0.12035 0.12095 0.12250 0.12360 0.12443 Eigenvalues --- 0.12500 0.12849 0.13964 0.15429 0.15992 Eigenvalues --- 0.16007 0.16054 0.16163 0.16482 0.17390 Eigenvalues --- 0.18813 0.20086 0.21418 0.21853 0.21905 Eigenvalues --- 0.21946 0.22089 0.23410 0.23711 0.29224 Eigenvalues --- 0.29926 0.30171 0.30213 0.30436 0.30588 Eigenvalues --- 0.30630 0.30678 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 0.34924 0.36137 Eigenvalues --- 0.36483 0.36490 0.36494 0.37111 0.40077 Eigenvalues --- 0.42306 0.45004 0.93748 1.700101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 80.53 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.04260188 RMS(Int)= 0.00064586 Iteration 2 RMS(Cart)= 0.00118861 RMS(Int)= 0.00014738 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00014738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12384 0.00000 0.00000 -0.00002 -0.00002 2.12382 R2 2.12623 0.00000 0.00000 0.00008 0.00008 2.12631 R3 2.86925 0.00019 0.00000 0.00201 0.00196 2.87121 R4 2.79316 0.00225 0.00000 0.00547 0.00538 2.79854 R5 2.12088 0.00000 0.00000 0.00002 0.00002 2.12090 R6 2.12100 0.00000 0.00000 -0.00002 -0.00002 2.12098 R7 2.87525 -0.00015 0.00000 -0.00121 -0.00121 2.87404 R8 2.12108 0.00000 0.00000 0.00001 0.00001 2.12110 R9 2.11915 0.00000 0.00000 -0.00004 -0.00004 2.11912 R10 2.87316 -0.00018 0.00000 -0.00119 -0.00102 2.87215 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.87574 -0.00019 0.00000 -0.00141 -0.00140 2.87433 R14 2.11938 0.00000 0.00000 0.00001 0.00001 2.11938 R15 2.12013 0.00000 0.00000 0.00002 0.00002 2.12015 R16 2.89266 -0.00025 0.00000 -0.00098 -0.00083 2.89183 R17 2.11911 0.00000 0.00000 -0.00001 -0.00001 2.11910 R18 2.11997 0.00000 0.00000 -0.00002 -0.00002 2.11995 R19 2.88542 -0.00024 0.00000 -0.00124 -0.00125 2.88417 R20 2.12538 0.00000 0.00000 0.00001 0.00001 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.88025 -0.00021 0.00000 -0.00091 -0.00075 2.87950 R23 2.11986 0.00000 0.00000 0.00003 0.00003 2.11988 R24 2.12090 0.00000 0.00000 -0.00001 -0.00001 2.12089 R25 2.88997 -0.00022 0.00000 -0.00095 -0.00097 2.88900 R26 2.12055 0.00000 0.00000 -0.00002 -0.00002 2.12053 R27 2.12133 0.00000 0.00000 0.00001 0.00001 2.12134 R28 2.87713 0.00010 0.00000 0.00162 0.00154 2.87866 R29 2.12486 0.00000 0.00000 -0.00006 -0.00006 2.12480 R30 2.12427 0.00000 0.00000 0.00004 0.00004 2.12431 R31 2.80753 -0.00041 0.00000 -0.00046 -0.00051 2.80702 R32 2.63547 0.00123 0.00000 0.00037 0.00022 2.63569 R33 2.63250 0.00220 0.00000 -0.00274 -0.00275 2.62975 R34 2.77494 -0.00219 0.00000 -0.00926 -0.00935 2.76559 R35 2.02935 0.00003 0.00000 -0.00007 -0.00007 2.02927 R36 2.77816 -0.00393 0.00000 -0.00359 -0.00355 2.77461 R37 2.02917 0.00005 0.00000 -0.00002 -0.00002 2.02915 R38 2.73607 0.00253 0.00000 0.00634 0.00627 2.74234 R39 2.03597 0.00015 0.00000 0.00037 0.00037 2.03633 R40 2.74700 0.00008 0.00000 -0.00957 -0.00948 2.73751 R41 2.03602 -0.00001 0.00000 0.00022 0.00022 2.03624 A1 1.89741 0.00014 0.00000 -0.00382 -0.00390 1.89352 A2 1.88071 -0.00033 0.00000 -0.00443 -0.00420 1.87652 A3 1.93444 -0.00047 0.00000 -0.00304 -0.00305 1.93139 A4 2.05042 -0.00022 0.00000 0.00218 0.00215 2.05258 A5 1.62726 -0.00040 0.00000 0.00083 0.00117 1.62843 A6 2.06057 0.00123 0.00000 0.00815 0.00765 2.06823 A7 1.83592 -0.00008 0.00000 -0.00225 -0.00202 1.83391 A8 1.97644 -0.00032 0.00000 -0.00090 -0.00086 1.97558 A9 1.90609 0.00067 0.00000 0.00670 0.00620 1.91229 A10 1.87950 0.00010 0.00000 -0.00195 -0.00202 1.87748 A11 1.86224 -0.00019 0.00000 -0.00318 -0.00328 1.85896 A12 1.99310 -0.00019 0.00000 0.00087 0.00124 1.99433 A13 1.89436 0.00005 0.00000 0.00197 0.00205 1.89642 A14 1.92390 0.00004 0.00000 -0.00097 -0.00069 1.92322 A15 1.93590 -0.00014 0.00000 -0.00322 -0.00384 1.93205 A16 1.88626 -0.00002 0.00000 0.00091 0.00081 1.88707 A17 1.86710 0.00012 0.00000 0.00176 0.00204 1.86913 A18 1.95384 -0.00004 0.00000 -0.00016 -0.00008 1.95377 A19 1.88839 0.00001 0.00000 -0.00055 -0.00063 1.88776 A20 1.91578 0.00001 0.00000 0.00062 0.00036 1.91614 A21 1.98316 -0.00003 0.00000 -0.00029 0.00026 1.98342 A22 1.85255 0.00000 0.00000 -0.00009 0.00000 1.85255 A23 1.91438 0.00002 0.00000 0.00081 0.00056 1.91494 A24 1.90503 0.00000 0.00000 -0.00048 -0.00057 1.90446 A25 1.86592 0.00013 0.00000 0.00097 0.00111 1.86703 A26 1.94155 0.00006 0.00000 -0.00029 -0.00027 1.94128 A27 1.99597 -0.00032 0.00000 -0.00194 -0.00221 1.99376 A28 1.85589 -0.00005 0.00000 0.00010 0.00006 1.85595 A29 1.89315 0.00009 0.00000 0.00191 0.00190 1.89505 A30 1.90518 0.00011 0.00000 -0.00050 -0.00032 1.90486 A31 1.88281 0.00012 0.00000 0.00128 0.00122 1.88402 A32 1.91962 0.00011 0.00000 -0.00097 -0.00103 1.91858 A33 1.98653 -0.00037 0.00000 -0.00044 -0.00023 1.98630 A34 1.84515 -0.00006 0.00000 -0.00022 -0.00019 1.84496 A35 1.87445 0.00014 0.00000 0.00105 0.00105 1.87550 A36 1.94800 0.00008 0.00000 -0.00055 -0.00067 1.94733 A37 1.90936 -0.00001 0.00000 0.00042 0.00037 1.90972 A38 1.88772 0.00002 0.00000 -0.00029 -0.00026 1.88747 A39 2.00739 -0.00002 0.00000 -0.00090 -0.00087 2.00652 A40 1.86481 0.00000 0.00000 0.00035 0.00035 1.86516 A41 1.89580 -0.00001 0.00000 -0.00050 -0.00050 1.89530 A42 1.89362 0.00002 0.00000 0.00101 0.00100 1.89462 A43 1.93728 0.00006 0.00000 0.00068 0.00076 1.93804 A44 1.87726 0.00012 0.00000 -0.00017 -0.00012 1.87714 A45 1.95052 -0.00030 0.00000 -0.00177 -0.00199 1.94854 A46 1.86958 -0.00005 0.00000 0.00012 0.00009 1.86967 A47 1.92291 0.00011 0.00000 -0.00018 -0.00006 1.92284 A48 1.90363 0.00007 0.00000 0.00143 0.00144 1.90507 A49 1.85875 -0.00010 0.00000 -0.00412 -0.00409 1.85466 A50 1.98690 -0.00006 0.00000 0.00251 0.00273 1.98963 A51 1.92098 0.00028 0.00000 0.00413 0.00365 1.92463 A52 1.87533 0.00004 0.00000 -0.00194 -0.00201 1.87332 A53 1.84566 -0.00003 0.00000 -0.00376 -0.00365 1.84201 A54 1.96671 -0.00014 0.00000 0.00206 0.00221 1.96892 A55 1.95027 -0.00025 0.00000 -0.00058 -0.00056 1.94971 A56 1.90926 -0.00023 0.00000 -0.00235 -0.00207 1.90719 A57 1.80972 0.00086 0.00000 0.00893 0.00835 1.81807 A58 1.88759 0.00013 0.00000 -0.00342 -0.00351 1.88408 A59 2.00151 -0.00024 0.00000 0.00205 0.00231 2.00382 A60 1.90334 -0.00027 0.00000 -0.00459 -0.00451 1.89883 A61 2.15935 -0.00113 0.00000 -0.00105 -0.00120 2.15815 A62 2.14777 -0.00028 0.00000 0.00153 0.00168 2.14945 A63 1.97607 0.00141 0.00000 -0.00050 -0.00054 1.97552 A64 2.02136 -0.00034 0.00000 -0.00233 -0.00227 2.01909 A65 2.16156 -0.00014 0.00000 0.00030 0.00020 2.16176 A66 2.09979 0.00047 0.00000 0.00152 0.00142 2.10121 A67 2.01710 0.00013 0.00000 -0.00128 -0.00134 2.01576 A68 2.16316 -0.00034 0.00000 0.00038 0.00040 2.16356 A69 2.10218 0.00022 0.00000 0.00073 0.00075 2.10293 A70 2.10058 -0.00200 0.00000 0.00353 0.00354 2.10413 A71 2.07988 0.00125 0.00000 -0.00266 -0.00281 2.07707 A72 2.10202 0.00076 0.00000 -0.00175 -0.00189 2.10013 A73 2.10063 -0.00132 0.00000 0.00079 0.00082 2.10145 A74 2.08703 0.00052 0.00000 -0.00162 -0.00178 2.08525 A75 2.09521 0.00081 0.00000 0.00022 0.00006 2.09527 A76 2.18155 -0.00375 0.00000 -0.01904 -0.01962 2.16193 A77 2.13617 -0.00113 0.00000 -0.01327 -0.01351 2.12266 A78 1.46928 0.00347 0.00000 -0.00520 -0.00533 1.46395 D1 2.47454 -0.00017 0.00000 -0.03413 -0.03409 2.44045 D2 0.42661 -0.00007 0.00000 -0.02990 -0.02994 0.39666 D3 -1.81549 -0.00012 0.00000 -0.03589 -0.03607 -1.85157 D4 0.32580 0.00007 0.00000 -0.02692 -0.02695 0.29885 D5 -1.72213 0.00017 0.00000 -0.02269 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0.57961 D24 2.76154 -0.00017 0.00000 -0.01111 -0.01121 2.75033 D25 0.82506 0.00005 0.00000 0.01414 0.01403 0.83908 D26 -1.18927 0.00005 0.00000 0.01422 0.01419 -1.17509 D27 2.95544 0.00006 0.00000 0.01459 0.01447 2.96991 D28 -1.23796 0.00000 0.00000 0.01249 0.01246 -1.22550 D29 3.03089 -0.00001 0.00000 0.01257 0.01262 3.04351 D30 0.89242 0.00001 0.00000 0.01294 0.01290 0.90532 D31 2.98201 -0.00003 0.00000 0.01039 0.01026 2.99227 D32 0.96768 -0.00003 0.00000 0.01047 0.01042 0.97810 D33 -1.17079 -0.00002 0.00000 0.01083 0.01070 -1.16009 D34 1.51055 0.00001 0.00000 0.01146 0.01139 1.52194 D35 -0.50869 -0.00004 0.00000 0.01093 0.01082 -0.49787 D36 -2.67694 0.00002 0.00000 0.01334 0.01319 -2.66375 D37 -2.65673 0.00001 0.00000 0.01114 0.01117 -2.64555 D38 1.60722 -0.00004 0.00000 0.01061 0.01060 1.61783 D39 -0.56103 0.00003 0.00000 0.01303 0.01297 -0.54806 D40 -0.63384 0.00002 0.00000 0.01121 0.01116 -0.62268 D41 -2.65308 -0.00003 0.00000 0.01069 0.01059 -2.64249 D42 1.46186 0.00003 0.00000 0.01310 0.01296 1.47482 D43 -2.50956 -0.00008 0.00000 0.00041 0.00040 -2.50916 D44 -0.50507 -0.00002 0.00000 0.00035 0.00030 -0.50477 D45 1.69552 -0.00011 0.00000 -0.00151 -0.00161 1.69391 D46 -0.42912 -0.00005 0.00000 0.00175 0.00173 -0.42739 D47 1.57536 0.00001 0.00000 0.00169 0.00163 1.57700 D48 -2.50723 -0.00008 0.00000 -0.00017 -0.00028 -2.50751 D49 1.58611 0.00000 0.00000 0.00265 0.00266 1.58877 D50 -2.69259 0.00006 0.00000 0.00258 0.00257 -2.69002 D51 -0.49200 -0.00003 0.00000 0.00072 0.00065 -0.49135 D52 -0.58772 0.00004 0.00000 0.01502 0.01503 -0.57268 D53 1.43737 0.00004 0.00000 0.01550 0.01551 1.45288 D54 -2.72644 0.00007 0.00000 0.01598 0.01603 -2.71041 D55 -2.67058 0.00001 0.00000 0.01297 0.01293 -2.65765 D56 -0.64549 0.00002 0.00000 0.01345 0.01341 -0.63208 D57 1.47389 0.00005 0.00000 0.01394 0.01393 1.48782 D58 1.59785 -0.00004 0.00000 0.01291 0.01290 1.61075 D59 -2.66025 -0.00004 0.00000 0.01339 0.01338 -2.64688 D60 -0.54088 -0.00001 0.00000 0.01388 0.01390 -0.52698 D61 -1.06402 -0.00006 0.00000 0.01378 0.01372 -1.05031 D62 0.97596 -0.00001 0.00000 0.01420 0.01416 0.99012 D63 3.06489 -0.00003 0.00000 0.01479 0.01468 3.07957 D64 3.07318 -0.00003 0.00000 0.01425 0.01424 3.08741 D65 -1.17002 0.00002 0.00000 0.01467 0.01468 -1.15534 D66 0.91891 0.00001 0.00000 0.01526 0.01520 0.93411 D67 1.05215 -0.00003 0.00000 0.01356 0.01355 1.06569 D68 3.09213 0.00002 0.00000 0.01398 0.01400 3.10613 D69 -1.10212 0.00000 0.00000 0.01457 0.01451 -1.08761 D70 0.74144 -0.00002 0.00000 0.01153 0.01151 0.75295 D71 2.80468 -0.00007 0.00000 0.00784 0.00789 2.81257 D72 -1.25131 -0.00007 0.00000 0.01612 0.01620 -1.23511 D73 -1.42094 0.00004 0.00000 0.01203 0.01199 -1.40895 D74 0.64230 -0.00001 0.00000 0.00835 0.00837 0.65067 D75 2.86950 -0.00001 0.00000 0.01662 0.01667 2.88618 D76 2.81478 -0.00001 0.00000 0.01115 0.01107 2.82585 D77 -1.40516 -0.00006 0.00000 0.00746 0.00745 -1.39772 D78 0.82203 -0.00006 0.00000 0.01573 0.01576 0.83779 D79 2.38793 0.00005 0.00000 -0.03610 -0.03627 2.35166 D80 -1.80555 -0.00010 0.00000 -0.04229 -0.04236 -1.84791 D81 0.22301 -0.00008 0.00000 -0.04403 -0.04420 0.17881 D82 0.38684 0.00005 0.00000 -0.03126 -0.03129 0.35555 D83 2.47655 -0.00010 0.00000 -0.03745 -0.03738 2.43917 D84 -1.77807 -0.00007 0.00000 -0.03920 -0.03922 -1.81729 D85 -1.65692 0.00009 0.00000 -0.02770 -0.02780 -1.68472 D86 0.43279 -0.00006 0.00000 -0.03389 -0.03389 0.39890 D87 2.46135 -0.00004 0.00000 -0.03564 -0.03573 2.42562 D88 1.13468 0.00004 0.00000 -0.00610 -0.00634 1.12834 D89 -2.00406 0.00006 0.00000 0.00389 0.00375 -2.00031 D90 -0.99650 -0.00011 0.00000 -0.01277 -0.01286 -1.00935 D91 2.14795 -0.00009 0.00000 -0.00279 -0.00276 2.14518 D92 -3.11578 0.00009 0.00000 -0.00630 -0.00651 -3.12229 D93 0.02867 0.00011 0.00000 0.00368 0.00358 0.03225 D94 3.02038 0.00089 0.00000 0.00875 0.00886 3.02923 D95 -0.15435 0.00072 0.00000 -0.00898 -0.00894 -0.16329 D96 -0.12382 0.00086 0.00000 -0.00036 -0.00033 -0.12415 D97 2.98464 0.00069 0.00000 -0.01809 -0.01813 2.96651 D98 -3.02284 -0.00045 0.00000 -0.01203 -0.01211 -3.03494 D99 0.16021 -0.00043 0.00000 -0.00709 -0.00713 0.15308 D100 0.12133 -0.00042 0.00000 -0.00299 -0.00296 0.11837 D101 -2.97880 -0.00041 0.00000 0.00195 0.00201 -2.97679 D102 -0.71730 0.00153 0.00000 0.00213 0.00197 -0.71533 D103 2.46442 0.00126 0.00000 0.02728 0.02727 2.49169 D104 2.45616 0.00170 0.00000 0.01921 0.01913 2.47530 D105 -0.64530 0.00144 0.00000 0.04436 0.04443 -0.60087 D106 0.71915 -0.00131 0.00000 0.01109 0.01111 0.73025 D107 -2.44954 -0.00089 0.00000 -0.01480 -0.01473 -2.46428 D108 -2.46234 -0.00133 0.00000 0.00633 0.00631 -2.45603 D109 0.65215 -0.00092 0.00000 -0.01956 -0.01952 0.63263 D110 -2.84872 -0.00086 0.00000 -0.02692 -0.02661 -2.87532 D111 1.23752 -0.00073 0.00000 0.00140 0.00148 1.23899 D112 0.25223 -0.00058 0.00000 -0.05241 -0.05226 0.19997 D113 -1.94472 -0.00045 0.00000 -0.02409 -0.02418 -1.96890 D114 2.80553 0.00303 0.00000 0.02690 0.02709 2.83262 D115 -1.24059 0.00048 0.00000 -0.00540 -0.00543 -1.24601 D116 -0.30884 0.00262 0.00000 0.05294 0.05310 -0.25574 D117 1.92823 0.00008 0.00000 0.02065 0.02058 1.94882 Item Value Threshold Converged? Maximum Force 0.003926 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.209013 0.001800 NO RMS Displacement 0.042548 0.001200 NO Predicted change in Energy=-3.813056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:00:29 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 -0.553272 1.965059 1.868214 2 1 0 -1.147412 1.040420 2.103035 3 1 0 -0.979071 2.822541 2.459384 4 6 0 -0.506543 2.106879 0.356191 5 1 0 -0.632463 3.205084 0.161983 6 1 0 -1.345271 1.572424 -0.164021 7 6 0 0.879410 1.734966 -0.147672 8 1 0 1.220961 0.810849 0.390116 9 1 0 0.844007 1.506893 -1.245050 10 6 0 1.879939 2.833464 0.172112 11 1 0 1.752521 3.120120 1.252170 12 1 0 1.639015 3.752151 -0.424944 13 6 0 3.325254 2.436217 -0.086340 14 1 0 3.541134 2.668043 -1.162203 15 1 0 3.470158 1.330140 0.033403 16 6 0 4.344665 3.173074 0.785232 17 1 0 5.259771 3.359039 0.164358 18 1 0 3.951655 4.187668 1.058442 19 6 0 4.780621 2.388957 2.019937 20 1 0 3.922123 1.761954 2.387100 21 1 0 5.594160 1.679759 1.714102 22 6 0 5.289452 3.240888 3.176298 23 1 0 6.184687 3.843196 2.869373 24 1 0 4.477632 3.968279 3.443634 25 6 0 5.622291 2.388388 4.400908 26 1 0 6.166493 1.485377 4.016715 27 1 0 6.297036 2.895863 5.140733 28 6 0 4.344435 1.855210 5.035984 29 1 0 4.431910 0.764267 5.293765 30 1 0 4.138389 2.420170 5.985746 31 6 0 3.284439 2.178946 4.047018 32 6 0 3.227256 1.627903 2.767020 33 6 0 2.253676 3.078133 4.303059 34 6 0 2.031248 1.953643 1.989041 35 1 0 4.013638 1.039031 2.333459 36 6 0 1.220716 3.168087 3.263497 37 1 0 2.209989 3.709413 5.170569 38 6 0 0.723667 1.970125 2.618242 39 1 0 2.127136 2.121493 0.928940 40 1 0 0.798383 4.128369 3.017379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123878 0.000000 3 H 1.125195 1.825180 0.000000 4 C 1.519378 2.144647 2.271316 0.000000 5 H 2.110724 2.952732 2.354682 1.122332 0.000000 6 H 2.216169 2.337033 2.929019 1.122376 1.811064 7 C 2.483811 3.107424 3.381348 1.520875 2.131406 8 H 2.581642 2.931891 3.628900 2.159887 3.036377 9 H 3.443068 3.923395 4.333287 2.178977 2.653971 10 C 3.090534 4.013517 3.661375 2.501420 2.539757 11 H 2.651482 3.668615 3.001252 2.633022 2.623714 12 H 3.641207 4.637708 4.004734 2.814340 2.409020 13 C 4.368665 5.171688 5.015692 3.871300 4.039349 14 H 5.142156 5.940825 5.794136 4.359371 4.411439 15 H 4.467398 5.068458 5.282830 4.064685 4.512588 16 C 5.159645 6.037196 5.591764 4.985486 5.016101 17 H 6.215929 7.084240 6.669192 5.903819 5.894246 18 H 5.088231 6.082502 5.304552 4.969745 4.773180 19 C 5.352861 6.080052 5.792681 5.549929 5.780963 20 H 4.509950 5.128497 5.015154 4.884326 5.270486 21 H 6.155978 6.782980 6.713327 6.264577 6.595948 22 C 6.121784 6.886738 6.323239 6.544657 6.645032 23 H 7.066102 7.886856 7.247706 7.355503 7.362790 24 H 5.639578 6.481565 5.661896 6.151351 6.120847 25 C 6.688148 7.275033 6.894634 7.348577 7.599830 26 H 7.071167 7.573201 7.434539 7.636433 8.002634 27 H 7.648692 8.251671 7.754788 8.354820 8.538238 28 C 5.833898 6.279048 5.992854 6.745056 7.095601 29 H 6.166712 6.433183 6.445845 7.111298 7.611875 30 H 6.258824 6.702152 6.227802 7.305164 7.569235 31 C 4.418253 4.971580 4.594814 5.291402 5.611468 32 C 3.900503 4.463601 4.383490 4.470209 4.916416 33 C 3.878964 4.534289 3.730297 4.913238 5.049200 34 C 2.587368 3.309207 3.168316 3.021599 3.464044 35 H 4.683017 5.166191 5.303198 5.047962 5.567167 36 C 2.557562 3.388461 2.367501 3.544293 3.613174 37 H 4.645851 5.273085 4.278687 5.755510 5.780987 38 C 1.480926 2.151912 1.910802 2.578564 3.065522 39 H 2.844521 3.642786 3.533023 2.695278 3.062316 40 H 2.797760 3.762655 2.275057 3.587641 3.324614 6 7 8 9 10 6 H 0.000000 7 C 2.230671 0.000000 8 H 2.733608 1.122437 0.000000 9 H 2.442511 1.121387 1.816684 0.000000 10 C 3.479251 1.519874 2.138398 2.200294 0.000000 11 H 3.741293 2.154190 2.521592 3.108698 1.124692 12 H 3.704761 2.173227 3.080641 2.519086 1.121832 13 C 4.750366 2.545127 2.701274 2.891857 1.521032 14 H 5.106242 2.997446 3.352919 2.937622 2.137132 15 H 4.825561 2.628431 2.335765 2.926150 2.192720 16 C 5.986530 3.866065 3.936210 4.376392 2.562446 17 H 6.850286 4.682152 4.780819 4.991577 3.420462 18 H 6.032524 4.112074 4.393889 4.706389 2.628965 19 C 6.554613 4.510619 4.221128 5.189904 3.467852 20 H 5.855730 3.960290 3.491249 4.767847 3.197627 21 H 7.189894 5.069331 4.651109 5.599144 4.183803 22 C 7.613216 5.724076 5.497319 6.505154 4.562445 23 H 8.429600 6.457024 6.323007 7.135099 5.179346 24 H 7.256825 5.552691 5.468020 6.422259 4.328819 25 C 8.369665 6.603897 6.160096 7.448884 5.664451 26 H 8.597252 6.734810 6.169725 7.484350 5.913786 27 H 9.396636 7.659346 7.258249 8.511344 6.648446 28 C 7.713156 6.236276 5.694810 7.199007 5.539672 29 H 7.988515 6.570521 5.861581 7.495375 6.084855 30 H 8.283045 6.979202 6.512478 7.998214 6.250579 31 C 6.287681 4.855585 4.416171 5.866289 4.173237 32 C 5.431583 3.744232 3.215971 4.668107 3.162623 33 C 5.930800 4.847856 4.638771 5.936116 4.155028 34 C 4.022672 2.437230 2.125819 3.473970 2.024403 35 H 5.936314 4.057551 3.409940 4.803247 3.527617 36 C 4.569279 3.715696 3.716570 4.819592 3.178554 37 H 6.757548 5.826884 5.677375 6.919333 5.085351 38 C 3.489938 2.780259 2.560424 3.892826 2.840048 39 H 3.681529 1.692725 1.682045 2.598150 1.068081 40 H 4.609709 3.968940 4.252884 5.004250 3.307882 11 12 13 14 15 11 H 0.000000 12 H 1.795844 0.000000 13 C 2.175505 2.165579 0.000000 14 H 3.038537 2.310173 1.121529 0.000000 15 H 2.764001 3.070717 1.121937 1.795688 0.000000 16 C 2.634397 3.020000 1.530292 2.166384 2.174032 17 H 3.679840 3.689402 2.157964 2.278366 2.708559 18 H 2.452220 2.781800 2.184143 2.721957 3.073761 19 C 3.208342 4.207781 2.560611 3.426402 2.604750 20 H 2.799974 4.132923 2.632259 3.682893 2.435287 21 H 4.128706 4.951111 2.993619 3.669435 2.731001 22 C 4.028242 5.153253 3.892348 4.712468 4.103483 23 H 4.773079 5.614618 4.346514 4.962153 4.661206 24 H 3.598350 4.803161 4.016952 4.876616 4.427692 25 C 5.042331 6.404309 5.041236 5.946228 4.982636 26 H 5.458777 6.735329 5.080532 5.925572 4.812598 27 H 5.985301 7.308019 6.030344 6.882869 6.043802 28 C 4.757653 6.382743 5.254950 6.302658 5.105475 29 H 5.391072 7.030742 5.741571 6.789504 5.377414 30 H 5.346872 7.008422 6.126310 7.177139 6.088110 31 C 3.323215 5.018051 4.141558 5.238424 4.106588 32 C 2.587726 4.150129 2.967261 4.076665 2.760494 33 C 3.092061 4.815196 4.563678 5.629814 4.771296 34 C 1.407599 3.035753 2.492897 3.566575 2.506739 35 H 3.257725 4.539674 2.877747 3.885433 2.381254 36 C 2.080998 3.757751 4.023198 5.022071 4.344139 37 H 3.988784 5.624731 5.522675 6.554419 5.799952 38 C 2.060870 3.643413 3.781569 4.766233 3.825466 39 H 1.114482 2.174927 1.601665 2.582824 1.797758 40 H 2.245642 3.563395 4.345287 5.208084 4.885957 16 17 18 19 20 16 C 0.000000 17 H 1.121377 0.000000 18 H 1.121829 1.788066 0.000000 19 C 1.526235 2.147980 2.201594 0.000000 20 H 2.176186 3.046402 2.765916 1.124705 0.000000 21 H 2.157320 2.309438 3.068765 1.121759 1.804271 22 C 2.571851 3.014402 2.677948 1.523767 2.163254 23 H 2.859788 2.899480 2.895611 2.192659 3.111808 24 H 2.777973 3.425868 2.452331 2.147783 2.508530 25 C 3.914227 4.361415 4.147350 2.525358 2.708951 26 H 4.075520 4.378745 4.578129 2.593111 2.787354 27 H 4.781107 5.104385 4.882076 3.506542 3.808997 28 C 4.450355 5.179969 4.627686 3.093813 2.683958 29 H 5.112419 5.807668 5.467017 3.671398 3.115118 30 H 5.258779 6.002294 5.238057 4.017596 3.664733 31 C 3.570941 4.513270 3.662203 2.528185 1.826431 32 C 2.750207 3.728511 3.161706 1.884217 0.803211 33 C 4.093453 5.122925 3.826453 3.474630 2.861283 34 C 2.878900 3.965850 3.089473 2.783793 1.941804 35 H 2.657203 3.411786 3.397562 1.583938 0.730664 36 C 3.987591 5.094614 3.655112 3.850507 3.169050 37 H 4.906698 5.872486 4.491294 4.275305 3.804169 38 C 4.233042 5.341055 4.215493 4.122167 3.213546 39 H 2.458436 3.453911 2.759477 2.881456 2.340401 40 H 4.297812 5.351223 3.712692 4.458549 3.969247 21 22 23 24 25 21 H 0.000000 22 C 2.160553 0.000000 23 H 2.522664 1.121795 0.000000 24 H 3.078188 1.122327 1.805397 0.000000 25 C 2.778826 1.528793 2.185945 2.173171 0.000000 26 H 2.380625 2.134788 2.622220 3.057037 1.122136 27 H 3.703342 2.234563 2.463562 2.709326 1.122565 28 C 3.553519 2.504314 3.468835 2.649222 1.523324 29 H 3.873362 3.369376 4.292983 3.700103 2.202718 30 H 4.573229 3.145079 3.990503 2.995673 2.171333 31 C 3.320617 2.430216 3.545139 2.233717 2.373743 32 C 2.591053 2.649882 3.696537 2.738358 2.997351 33 C 4.451627 3.242224 4.253660 2.544985 3.439896 34 C 3.583985 3.698982 4.647197 3.487032 4.347608 35 H 1.814438 2.680719 3.586642 3.166745 2.946672 36 C 4.872654 4.070321 5.025148 3.358610 4.612537 37 H 5.245882 3.698612 4.594739 2.862083 3.739157 38 C 4.962206 4.772070 5.778771 4.331991 5.229661 39 H 3.582159 4.037809 4.815937 3.906294 4.933751 40 H 5.540190 4.580674 5.395878 3.707317 5.311476 26 27 28 29 30 26 H 0.000000 27 H 1.808294 0.000000 28 C 2.120279 2.215081 0.000000 29 H 2.271483 2.836515 1.124393 0.000000 30 H 2.977269 2.366451 1.124137 1.818518 0.000000 31 C 2.964489 3.284193 1.485412 2.207348 2.132155 32 C 3.197056 4.082374 2.539282 2.929419 3.437738 33 C 4.234265 4.133240 2.530611 3.328690 2.610841 34 C 4.629362 5.386825 3.826798 4.254291 4.542174 35 H 2.769000 4.067250 2.842396 3.002309 3.906700 36 C 5.278216 5.419146 3.824000 4.495788 4.059906 37 H 4.683124 4.167338 2.830555 3.691341 2.458737 38 C 5.640484 6.187276 4.355300 4.729014 4.816943 39 H 5.124003 5.977199 4.674947 5.119154 5.450287 40 H 6.066357 6.021867 4.670814 5.449921 4.783804 31 32 33 34 35 31 C 0.000000 32 C 1.394744 0.000000 33 C 1.391606 2.326035 0.000000 34 C 2.420024 1.463487 2.582369 0.000000 35 H 2.183442 1.073844 3.336874 2.210206 0.000000 36 C 2.418938 2.577763 1.468260 1.938059 3.632942 37 H 2.181546 3.338348 1.073777 3.638241 4.293400 38 C 2.939823 2.531247 2.531248 1.451184 3.431027 39 H 3.326419 2.198280 3.509395 1.077582 2.589071 40 H 3.322782 3.494915 2.207679 2.703121 4.511055 36 37 38 39 40 36 C 0.000000 37 H 2.215541 0.000000 38 C 1.448629 3.427630 0.000000 39 H 2.714243 4.529876 2.201450 0.000000 40 H 1.077534 2.608521 2.196112 3.186646 0.000000 Symmetry turned off by external request. Stoichiometry C16H24 Framework group C1[X(C16H24)] Deg. of freedom 114 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0137700 0.4509020 0.3460937 Leave Link 202 at Tue Nov 17 21:00:30 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 Tue Nov 17 21:00:30 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= 583.057226631 ECS= 7.364713868 EG= 0.838018016 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 591.259958515 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.6998100232 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:00:30 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 Tue Nov 17 21:00:30 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:00:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:00:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.967775767259923 DIIS: error= 5.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.967775767259923 IErMin= 1 ErrMin= 5.46D-03 ErrMax= 5.46D-03 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 2.33D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.46D-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=1.05D-03 MaxDP=1.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.959271341079671 Delta-E= -0.008504426180 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.959271341079671 IErMin= 2 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 3.75D-04 BMatP= 2.33D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.551D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.538D+00 0.154D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.62D-04 MaxDP=8.44D-03 DE=-8.50D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.957140122687520 Delta-E= -0.002131218392 Rises=F Damp=F DIIS: error= 4.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.957140122687520 IErMin= 3 ErrMin= 4.26D-04 ErrMax= 4.26D-04 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 3.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 Coeff-Com: 0.237D+00-0.804D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.236D+00-0.800D+00 0.156D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=4.03D-03 DE=-2.13D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.956972155803101 Delta-E= -0.000167966884 Rises=F Damp=F DIIS: error= 1.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.956972155803101 IErMin= 4 ErrMin= 1.80D-04 ErrMax= 1.80D-04 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 Coeff-Com: -0.172D+00 0.603D+00-0.135D+01 0.192D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.602D+00-0.135D+01 0.192D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=2.70D-03 DE=-1.68D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.956940320095555 Delta-E= -0.000031835708 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.956940320095555 IErMin= 5 ErrMin= 9.09D-05 ErrMax= 9.09D-05 EMaxC= 1.00D-01 BMatC= 5.39D-07 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00-0.354D+00 0.829D+00-0.153D+01 0.196D+01 Coeff: 0.100D+00-0.354D+00 0.829D+00-0.153D+01 0.196D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.38D-05 MaxDP=1.60D-03 DE=-3.18D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.956929721829283 Delta-E= -0.000010598266 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.956929721829283 IErMin= 6 ErrMin= 4.01D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 5.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.376D-01-0.100D+00 0.302D+00-0.991D+00 0.176D+01 Coeff: -0.103D-01 0.376D-01-0.100D+00 0.302D+00-0.991D+00 0.176D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=8.48D-04 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.956925751714266 Delta-E= -0.000003970115 Rises=F Damp=F DIIS: error= 2.95D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.956925751714266 IErMin= 7 ErrMin= 2.95D-05 ErrMax= 2.95D-05 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.203D-01-0.470D-01 0.751D-01 0.344D-01-0.639D+00 Coeff-Com: 0.156D+01 Coeff: -0.570D-02 0.203D-01-0.470D-01 0.751D-01 0.344D-01-0.639D+00 Coeff: 0.156D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=4.81D-04 DE=-3.97D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.956924166942486 Delta-E= -0.000001584772 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.956924166942486 IErMin= 8 ErrMin= 2.54D-05 ErrMax= 2.54D-05 EMaxC= 1.00D-01 BMatC= 3.56D-08 BMatP= 5.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.477D-02-0.169D-01 0.404D-01-0.825D-01 0.153D+00-0.196D+00 Coeff-Com: -0.298D+00 0.140D+01 Coeff: 0.477D-02-0.169D-01 0.404D-01-0.825D-01 0.153D+00-0.196D+00 Coeff: -0.298D+00 0.140D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=3.77D-04 DE=-1.58D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.956923253833793 Delta-E= -0.000000913109 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.956923253833793 IErMin= 9 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 2.59D-08 BMatP= 3.56D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D-02-0.160D-01 0.358D-01-0.636D-01 0.862D-01-0.892D-02 Coeff-Com: -0.276D+00-0.272D+00 0.151D+01 Coeff: 0.462D-02-0.160D-01 0.358D-01-0.636D-01 0.862D-01-0.892D-02 Coeff: -0.276D+00-0.272D+00 0.151D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=4.05D-04 DE=-9.13D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.956922447468173 Delta-E= -0.000000806366 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.956922447468173 IErMin=10 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 2.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-02-0.188D-01 0.422D-01-0.718D-01 0.869D-01-0.487D-01 Coeff-Com: 0.816D-02-0.347D+00-0.790D-01 0.142D+01 Coeff: 0.540D-02-0.188D-01 0.422D-01-0.718D-01 0.869D-01-0.487D-01 Coeff: 0.816D-02-0.347D+00-0.790D-01 0.142D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=4.05D-04 DE=-8.06D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.956921795064773 Delta-E= -0.000000652403 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.956921795064773 IErMin=11 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 2.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-02-0.112D-01 0.234D-01-0.357D-01 0.444D-01-0.426D-01 Coeff-Com: 0.670D-01-0.105D+00-0.406D+00 0.210D-01 0.144D+01 Coeff: 0.328D-02-0.112D-01 0.234D-01-0.357D-01 0.444D-01-0.426D-01 Coeff: 0.670D-01-0.105D+00-0.406D+00 0.210D-01 0.144D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=4.50D-04 DE=-6.52D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.956921242269232 Delta-E= -0.000000552796 Rises=F Damp=F DIIS: error= 9.99D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.956921242269232 IErMin=12 ErrMin= 9.99D-06 ErrMax= 9.99D-06 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.116D-01 0.252D-01-0.386D-01 0.431D-01-0.307D-01 Coeff-Com: 0.693D-02-0.140D-01 0.600D-01-0.509D+00 0.350D+00 0.111D+01 Coeff: 0.339D-02-0.116D-01 0.252D-01-0.386D-01 0.431D-01-0.307D-01 Coeff: 0.693D-02-0.140D-01 0.600D-01-0.509D+00 0.350D+00 0.111D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=2.90D-04 DE=-5.53D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.956920963452603 Delta-E= -0.000000278817 Rises=F Damp=F DIIS: error= 6.86D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.956920963452603 IErMin=13 ErrMin= 6.86D-06 ErrMax= 6.86D-06 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 1.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-02-0.471D-02 0.969D-02-0.116D-01 0.397D-02 0.318D-02 Coeff-Com: 0.175D-01 0.191D-01-0.560D-01-0.908D-01-0.551D+00 0.100D+00 Coeff-Com: 0.156D+01 Coeff: 0.142D-02-0.471D-02 0.969D-02-0.116D-01 0.397D-02 0.318D-02 Coeff: 0.175D-01 0.191D-01-0.560D-01-0.908D-01-0.551D+00 0.100D+00 Coeff: 0.156D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=5.11D-04 DE=-2.79D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.956920689304866 Delta-E= -0.000000274148 Rises=F Damp=F DIIS: error= 5.05D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.956920689304866 IErMin=14 ErrMin= 5.05D-06 ErrMax= 5.05D-06 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-02-0.497D-02 0.101D-01-0.124D-01 0.486D-02 0.187D-03 Coeff-Com: 0.148D-01 0.184D-01-0.740D-02-0.995D-01-0.453D+00-0.361D-01 Coeff-Com: 0.135D+01 0.214D+00 Coeff: 0.150D-02-0.497D-02 0.101D-01-0.124D-01 0.486D-02 0.187D-03 Coeff: 0.148D-01 0.184D-01-0.740D-02-0.995D-01-0.453D+00-0.361D-01 Coeff: 0.135D+01 0.214D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.32D-06 MaxDP=2.74D-05 DE=-2.74D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.956920663365395 Delta-E= -0.000000025939 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.956920663365395 IErMin=15 ErrMin= 2.99D-06 ErrMax= 2.99D-06 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-03 0.289D-02-0.642D-02 0.102D-01-0.113D-01 0.994D-02 Coeff-Com: -0.427D-02-0.107D-01-0.412D-02 0.529D-02 0.127D+00-0.886D-01 Coeff-Com: -0.599D+00 0.575D-01 0.151D+01 Coeff: -0.840D-03 0.289D-02-0.642D-02 0.102D-01-0.113D-01 0.994D-02 Coeff: -0.427D-02-0.107D-01-0.412D-02 0.529D-02 0.127D+00-0.886D-01 Coeff: -0.599D+00 0.575D-01 0.151D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.60D-04 DE=-2.59D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.956920616249704 Delta-E= -0.000000047116 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.956920616249704 IErMin=16 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 8.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-03 0.196D-02-0.433D-02 0.666D-02-0.678D-02 0.531D-02 Coeff-Com: -0.227D-02-0.785D-02 0.466D-03 0.898D-02 0.774D-01-0.524D-01 Coeff-Com: -0.412D+00-0.110D+00 0.112D+01 0.376D+00 Coeff: -0.569D-03 0.196D-02-0.433D-02 0.666D-02-0.678D-02 0.531D-02 Coeff: -0.227D-02-0.785D-02 0.466D-03 0.898D-02 0.774D-01-0.524D-01 Coeff: -0.412D+00-0.110D+00 0.112D+01 0.376D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.34D-05 DE=-4.71D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.956920611740429 Delta-E= -0.000000004509 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.956920611740429 IErMin=17 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 8.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-03-0.135D-02 0.294D-02-0.464D-02 0.475D-02-0.829D-02 Coeff-Com: 0.934D-02 0.902D-02 0.686D-02-0.108D-01-0.473D-01 0.180D-01 Coeff-Com: 0.214D+00 0.387D-01-0.792D+00-0.114D+00 0.167D+01 Coeff: 0.394D-03-0.135D-02 0.294D-02-0.464D-02 0.475D-02-0.829D-02 Coeff: 0.934D-02 0.902D-02 0.686D-02-0.108D-01-0.473D-01 0.180D-01 Coeff: 0.214D+00 0.387D-01-0.792D+00-0.114D+00 0.167D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=5.94D-05 DE=-4.51D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.956920609644385 Delta-E= -0.000000002096 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.956920609644385 IErMin=18 ErrMin= 6.09D-07 ErrMax= 6.09D-07 EMaxC= 1.00D-01 BMatC= 4.97D-11 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.102D-02 0.219D-02-0.337D-02 0.344D-02-0.624D-02 Coeff-Com: 0.763D-02 0.644D-02 0.237D-02-0.564D-02-0.361D-01 0.146D-01 Coeff-Com: 0.171D+00 0.274D-01-0.599D+00-0.128D+00 0.121D+01 0.335D+00 Coeff: 0.300D-03-0.102D-02 0.219D-02-0.337D-02 0.344D-02-0.624D-02 Coeff: 0.763D-02 0.644D-02 0.237D-02-0.564D-02-0.361D-01 0.146D-01 Coeff: 0.171D+00 0.274D-01-0.599D+00-0.128D+00 0.121D+01 0.335D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.26D-06 DE=-2.10D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.956920609472263 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.956920609472263 IErMin=19 ErrMin= 3.46D-07 ErrMax= 3.46D-07 EMaxC= 1.00D-01 BMatC= 4.21D-12 BMatP= 4.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-03 0.612D-03-0.136D-02 0.223D-02-0.243D-02 0.350D-02 Coeff-Com: -0.344D-02-0.292D-02-0.139D-02 0.481D-02 0.166D-01-0.643D-02 Coeff-Com: -0.761D-01-0.151D-01 0.292D+00 0.610D-01-0.761D+00-0.101D+00 Coeff-Com: 0.159D+01 Coeff: -0.178D-03 0.612D-03-0.136D-02 0.223D-02-0.243D-02 0.350D-02 Coeff: -0.344D-02-0.292D-02-0.139D-02 0.481D-02 0.166D-01-0.643D-02 Coeff: -0.761D-01-0.151D-01 0.292D+00 0.610D-01-0.761D+00-0.101D+00 Coeff: 0.159D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=3.57D-06 DE=-1.72D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.956920609424742 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 9.35D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.956920609424742 IErMin=20 ErrMin= 9.35D-08 ErrMax= 9.35D-08 EMaxC= 1.00D-01 BMatC= 4.95D-13 BMatP= 4.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.670D-04-0.230D-03 0.508D-03-0.833D-03 0.867D-03-0.115D-02 Coeff-Com: 0.995D-03 0.771D-03 0.331D-03-0.151D-02-0.616D-02 0.238D-02 Coeff-Com: 0.287D-01 0.464D-02-0.109D+00-0.234D-01 0.300D+00 0.440D-01 Coeff-Com: -0.879D+00 0.164D+01 Coeff: 0.670D-04-0.230D-03 0.508D-03-0.833D-03 0.867D-03-0.115D-02 Coeff: 0.995D-03 0.771D-03 0.331D-03-0.151D-02-0.616D-02 0.238D-02 Coeff: 0.287D-01 0.464D-02-0.109D+00-0.234D-01 0.300D+00 0.440D-01 Coeff: -0.879D+00 0.164D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=1.07D-06 DE=-4.75D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.956920609417693 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.956920609417693 IErMin=20 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 6.21D-14 BMatP= 4.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.789D-07-0.133D-05 0.906D-05-0.238D-04 0.835D-04-0.321D-04 Coeff-Com: 0.118D-03-0.172D-03 0.376D-04 0.261D-03 0.120D-03-0.698D-03 Coeff-Com: 0.266D-03 0.214D-02 0.122D-02-0.114D-01-0.223D-02 0.981D-01 Coeff-Com: -0.548D+00 0.146D+01 Coeff: 0.789D-07-0.133D-05 0.906D-05-0.238D-04 0.835D-04-0.321D-04 Coeff: 0.118D-03-0.172D-03 0.376D-04 0.261D-03 0.120D-03-0.698D-03 Coeff: 0.266D-03 0.214D-02 0.122D-02-0.114D-01-0.223D-02 0.981D-01 Coeff: -0.548D+00 0.146D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=2.21D-07 DE=-7.05D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.956920609416784 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.95D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.956920609416784 IErMin=20 ErrMin= 7.95D-09 ErrMax= 7.95D-09 EMaxC= 1.00D-01 BMatC= 8.55D-15 BMatP= 6.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.29D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.37D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.340D-04-0.237D-04 0.244D-04-0.317D-04-0.575D-04-0.345D-04 Coeff-Com: -0.185D-03 0.872D-03-0.132D-03-0.269D-02-0.342D-03-0.590D-02 Coeff-Com: 0.144D+00-0.706D+00 0.157D+01 Coeff: -0.340D-04-0.237D-04 0.244D-04-0.317D-04-0.575D-04-0.345D-04 Coeff: -0.185D-03 0.872D-03-0.132D-03-0.269D-02-0.342D-03-0.590D-02 Coeff: 0.144D+00-0.706D+00 0.157D+01 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=9.83D-09 MaxDP=1.80D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=9.83D-09 MaxDP=1.80D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.956920609417 A.U. after 23 cycles Convg = 0.9829D-08 -V/T = 1.0066 KE=-1.449852836072D+02 PE=-1.150850399703D+03 EE= 6.180927938964D+02 Leave Link 502 at Tue Nov 17 21:00:31 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 Tue Nov 17 21:00:31 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 Tue Nov 17 21:00:31 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 203.9026645746 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:00:31 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 1.714D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:00:32 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:00:32 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= -230.908494375605 Leave Link 401 at Tue Nov 17 21:00:33 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:00:34 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 -0.000723 CU -0.000790 UV -0.000814 TOTAL -230.567130 ITN= 1 MaxIt= 64 E= -230.5648033460 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5677930573 DE=-2.99D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5682079480 DE=-4.15D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5682947704 DE=-8.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5683320782 DE=-3.73D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5683479589 DE=-1.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5683575870 DE=-9.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5683652040 DE=-7.62D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5683693366 DE=-4.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5683725194 DE=-3.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5683743604 DE=-1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5683756820 DE=-1.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5683766397 DE=-9.58D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5683772506 DE=-6.11D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5683776594 DE=-4.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5683779336 DE=-2.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5683781193 DE=-1.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5683782456 DE=-1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5683783319 DE=-8.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5683783911 DE=-5.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5683784319 DE=-4.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5683784600 DE=-2.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5683784795 DE=-1.95D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5683784930 DE=-1.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5683785024 DE=-9.41D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5708462293 ( 4) 0.6626302 ( 1) 0.5601534 ( 6)-0.1920718 ( 3)-0.1611329 ( 20) 0.1521524 ( 2) 0.1465219 ( 47)-0.1125800 ( 13)-0.1089539 ( 9)-0.1002599 ( 31)-0.0933831 ( 5)-0.0825417 ( 37) 0.0786686 ( 22) 0.0774788 ( 24) 0.0755082 ( 64) 0.0716600 ( 58) 0.0612113 ( 7)-0.0606766 ( 137)-0.0594696 ( 21)-0.0589630 ( 113) 0.0547530 ( 36) 0.0536680 ( 71)-0.0506792 ( 70)-0.0494444 ( 17) 0.0478780 ( 101)-0.0443016 ( 106) 0.0431515 ( 69)-0.0429583 ( 30)-0.0425944 ( 43)-0.0417703 ( 76) 0.0380559 ( 19)-0.0347853 ( 73) 0.0344424 ( 41) 0.0344374 ( 23) 0.0330643 ( 45) 0.0323053 ( 26) 0.0308801 ( 67) 0.0285934 ( 78)-0.0267161 ( 32)-0.0264735 ( 99)-0.0257780 ( 57)-0.0257056 ( 105)-0.0246533 ( 107)-0.0237589 ( 66) 0.0236907 ( 48)-0.0228728 ( 42)-0.0227659 ( 33) 0.0226180 ( 28) 0.0224465 ( 39)-0.0223549 ( 62)-0.0222095 ( ( 2) EIGENVALUE -230.5683785090 ( 1) 0.6461576 ( 4)-0.5716478 ( 3)-0.1893179 ( 2) 0.1772384 ( 6) 0.1581117 ( 13)-0.1347778 ( 20)-0.1340043 ( 9)-0.1179311 ( 31)-0.1106125 ( 47) 0.0968508 ( 64) 0.0830242 ( 37)-0.0683896 ( 5) 0.0660031 ( 36) 0.0653451 ( 24)-0.0650480 ( 22)-0.0643620 ( 17) 0.0584076 ( 58)-0.0531733 ( 7) 0.0528775 ( 30)-0.0524159 ( 137) 0.0513998 ( 101)-0.0511121 ( 69)-0.0498229 ( 21) 0.0492051 ( 43)-0.0484635 ( 113)-0.0471716 ( 71) 0.0438561 ( 70) 0.0426731 ( 41) 0.0419517 ( 73) 0.0394234 ( 23) 0.0393217 ( 106)-0.0369860 ( 67) 0.0335672 ( 76)-0.0327099 ( 78)-0.0313592 ( 57)-0.0310007 ( 105)-0.0287348 ( 19) 0.0286233 ( 48)-0.0283727 ( 42)-0.0281281 ( 45)-0.0270567 ( 26)-0.0260850 ( 62)-0.0257078 ( 33) 0.0256475 ( 84) 0.0230418 ( 38)-0.0229471 ( 32) 0.0221428 ( 99) 0.0220511 ( 60)-0.0216225 ( 107) 0.0205827 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192964D+01 2 -0.379835D-02 0.146648D+01 3 -0.106222D-03 -0.234139D+00 0.177551D+01 4 0.112014D-01 0.100256D+01 0.706303D-01 0.595214D+00 5 -0.492092D-01 0.522280D-01 0.316284D+00 0.147512D+00 0.152330D+00 6 0.904074D-04 0.961223D-01 -0.102979D-01 0.668958D-02 0.245838D-02 6 6 0.808235D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192718D+01 2 0.379827D-02 0.134291D+01 3 0.106238D-03 0.234139D+00 0.179147D+01 4 -0.112014D-01 -0.100256D+01 -0.706303D-01 0.707791D+00 5 0.492091D-01 -0.522281D-01 -0.316284D+00 -0.147512D+00 0.147130D+00 6 -0.903939D-04 -0.961223D-01 0.102979D-01 -0.668958D-02 -0.245833D-02 6 6 0.835212D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192841D+01 2 -0.393533D-07 0.140470D+01 3 0.790041D-08 0.391097D-07 0.178349D+01 4 -0.970484D-08 0.380867D-07 0.117041D-07 0.651502D+00 5 -0.442753D-07 -0.172167D-07 0.176600D-07 0.334200D-07 0.149730D+00 6 0.674215D-08 -0.172476D-07 0.306738D-08 -0.499160D-09 0.204142D-07 6 6 0.821724D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:06:04 2009, MaxMem= 104857600 cpu: 329.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:06:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:06:04 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0024677 Derivative Coupling 0.0006930917 -0.0014458114 0.0011079229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000413627 -0.0000799071 -0.0002236004 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0109720957 -0.0000692692 -0.0055731604 0.0143294455 -0.0059646438 0.0188570119 0.0008209128 -0.0005004996 0.0105902116 -0.0297753189 0.0520065779 0.0036078633 -0.0020732954 -0.0058772002 0.0032933740 0.0219502053 -0.0010015230 -0.0420415455 -0.0008074716 -0.0033112662 0.0029328177 -0.0287150827 -0.0478336339 0.0140361286 0.0023396452 0.0139988271 0.0033099932 0.0103071352 0.0000783494 -0.0098970169 Unscaled Gradient Difference -0.0015715397 0.0032257742 0.0034148535 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009481066 0.0011521987 0.0013058393 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0391393441 0.0638200152 0.0654559926 -0.0445509325 -0.0170133860 -0.0946095417 0.0946525530 -0.0541946567 0.0298463014 0.1147089871 -0.0240946196 0.0270153517 0.0088376799 0.0130063555 -0.0033170874 -0.0630089841 -0.0358582517 -0.1196114748 -0.0120326314 -0.0130102246 0.0083218281 -0.0567590231 0.0521177192 0.0776980175 -0.0063605637 0.0030881715 0.0057343019 0.0061719053 0.0077609042 -0.0012543821 Gradient of iOther State 0.0002173596 -0.0036996448 0.0040331904 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002207857 -0.0016070786 0.0008259268 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0247011803 -0.0243938660 -0.0352632493 0.0304511919 0.0034625652 0.0555680200 -0.0369424763 0.0217258378 -0.0027276036 -0.0733247489 0.0526584783 -0.0045202188 -0.0059047289 -0.0107413622 0.0039061707 0.0435234316 0.0100235156 0.0156589538 0.0039441772 0.0026899742 -0.0011586247 0.0014636942 -0.0576837669 -0.0278703890 0.0054125506 0.0106671062 0.0003346048 0.0066791543 -0.0031017588 -0.0087867811 Gradient of iVec State. -0.0013541801 -0.0004738705 0.0074480439 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0011688923 -0.0004548799 0.0021317662 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0144381638 0.0394261492 0.0301927433 -0.0140997406 -0.0135508209 -0.0390415218 0.0577100767 -0.0324688188 0.0271186978 0.0413842381 0.0285638587 0.0224951329 0.0029329510 0.0022649933 0.0005890833 -0.0194855525 -0.0258347361 -0.1039525210 -0.0080884542 -0.0103202504 0.0071632034 -0.0552953289 -0.0055660477 0.0498276285 -0.0009480131 0.0137552777 0.0060689066 0.0128510596 0.0046591454 -0.0100411632 The angle between DerCp and UGrDif has cos=-0.112 and it is: 1.683 rad or : 96.44 degrees. The length**2 of DerCp is:0.0105 and GrDif is:0.0808 But the length of DerCp is:0.1025 and GrDif is:0.2842 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1025) and UGrDif(L=0.2842) is 96.44 degs Angle of Force (L=0.1760) and UGrDif(L=0.2842) is 27.90 degs Angle of Force (L=0.1760) and DerCp (L=0.1025) is 68.84 degs Projected Gradient of iVec State. -0.0009974520 -0.0011875794 0.0045825751 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005862258 -0.0010588763 0.0015536167 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005243310 0.0024869385 -0.0032934746 0.0002662455 0.0010811167 0.0007214025 0.0021862863 -0.0006535184 0.0013489446 -0.0012986577 0.0009424756 0.0039500045 -0.0005320332 -0.0005745651 -0.0001217249 -0.0005140986 -0.0042478599 -0.0009976835 -0.0004677740 -0.0001306672 -0.0000060173 0.0005689415 0.0024741643 -0.0064359823 0.0008680659 0.0007706501 0.0000979819 0.0010310331 0.0000977213 -0.0013996428 Projected Ivec Gradient: RMS= 0.00110 MAX= 0.00644 Leave Link 1003 at Tue Nov 17 21:07:26 2009, MaxMem= 104857600 cpu: 81.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.103952521 RMS 0.016066533 Leave Link 716 at Tue Nov 17 21:07:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:07:27 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.467109125 ECS= 2.218739718 EG= 0.229097433 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.914946275 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 120.1993681100 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:07:30 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= 0.215290214077442 DIIS: error= 5.46D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215290214077442 IErMin= 1 ErrMin= 5.46D-03 ErrMax= 5.46D-03 EMaxC= 1.00D-01 BMatC= 9.05D-04 BMatP= 9.05D-04 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.46D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.09D-03 MaxDP=1.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211592829319784 Delta-E= -0.003697384758 Rises=F Damp=F DIIS: error= 2.39D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211592829319784 IErMin= 2 ErrMin= 2.39D-03 ErrMax= 2.39D-03 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 9.05D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02 Coeff-Com: -0.636D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.621D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=9.69D-03 DE=-3.70D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210539129819892 Delta-E= -0.001053699500 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210539129819892 IErMin= 3 ErrMin= 3.85D-04 ErrMax= 3.85D-04 EMaxC= 1.00D-01 BMatC= 7.35D-06 BMatP= 1.68D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.284D+00-0.863D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D+00-0.859D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.62D-04 MaxDP=2.89D-03 DE=-1.05D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210478958106350 Delta-E= -0.000060171714 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210478958106350 IErMin= 4 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 4.14D-07 BMatP= 7.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D+00 0.455D+00-0.965D+00 0.165D+01 Coeff: -0.145D+00 0.455D+00-0.965D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=8.24D-04 DE=-6.02D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210474284698378 Delta-E= -0.000004673408 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210474284698378 IErMin= 5 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 7.50D-08 BMatP= 4.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.890D-01-0.279D+00 0.601D+00-0.118D+01 0.177D+01 Coeff: 0.890D-01-0.279D+00 0.601D+00-0.118D+01 0.177D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.21D-05 MaxDP=5.08D-04 DE=-4.67D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210472709455473 Delta-E= -0.000001575243 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210472709455473 IErMin= 6 ErrMin= 2.91D-05 ErrMax= 2.91D-05 EMaxC= 1.00D-01 BMatC= 3.88D-08 BMatP= 7.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-01 0.168D+00-0.371D+00 0.837D+00-0.211D+01 0.253D+01 Coeff: -0.531D-01 0.168D+00-0.371D+00 0.837D+00-0.211D+01 0.253D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=6.77D-04 DE=-1.58D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210471246374951 Delta-E= -0.000001463081 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210471246374951 IErMin= 7 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 3.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-01-0.113D+00 0.243D+00-0.538D+00 0.153D+01-0.272D+01 Coeff-Com: 0.256D+01 Coeff: 0.360D-01-0.113D+00 0.243D+00-0.538D+00 0.153D+01-0.272D+01 Coeff: 0.256D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=6.96D-04 DE=-1.46D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210470363461937 Delta-E= -0.000000882913 Rises=F Damp=F DIIS: error= 8.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210470363461937 IErMin= 8 ErrMin= 8.76D-06 ErrMax= 8.76D-06 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.849D-02 0.149D-01-0.148D-01-0.103D+00 0.638D+00 Coeff-Com: -0.158D+01 0.205D+01 Coeff: 0.303D-02-0.849D-02 0.149D-01-0.148D-01-0.103D+00 0.638D+00 Coeff: -0.158D+01 0.205D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=4.41D-04 DE=-8.83D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210470117478280 Delta-E= -0.000000245984 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210470117478280 IErMin= 9 ErrMin= 4.21D-06 ErrMax= 4.21D-06 EMaxC= 1.00D-01 BMatC= 1.07D-09 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.923D-02 0.196D-01-0.359D-01 0.479D-01-0.126D+00 Coeff-Com: 0.374D+00-0.826D+00 0.155D+01 Coeff: 0.294D-02-0.923D-02 0.196D-01-0.359D-01 0.479D-01-0.126D+00 Coeff: 0.374D+00-0.826D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.21D-04 DE=-2.46D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210470095080211 Delta-E= -0.000000022398 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210470095080211 IErMin=10 ErrMin= 1.42D-06 ErrMax= 1.42D-06 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-03 0.281D-02-0.583D-02 0.994D-02-0.598D-02-0.205D-02 Coeff-Com: -0.322D-01 0.131D+00-0.507D+00 0.141D+01 Coeff: -0.896D-03 0.281D-02-0.583D-02 0.994D-02-0.598D-02-0.205D-02 Coeff: -0.322D-01 0.131D+00-0.507D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=3.12D-05 DE=-2.24D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210470093163337 Delta-E= -0.000000001917 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210470093163337 IErMin=11 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.142D-02 0.281D-02-0.452D-02 0.205D-02 0.751D-02 Coeff-Com: 0.319D-02-0.489D-01 0.162D+00-0.616D+00 0.149D+01 Coeff: 0.461D-03-0.142D-02 0.281D-02-0.452D-02 0.205D-02 0.751D-02 Coeff: 0.319D-02-0.489D-01 0.162D+00-0.616D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=9.13D-06 DE=-1.92D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210470092994370 Delta-E= -0.000000000169 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210470092994370 IErMin=12 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.387D-03-0.767D-03 0.120D-02 0.331D-03-0.561D-02 Coeff-Com: 0.527D-02 0.710D-02-0.413D-01 0.181D+00-0.624D+00 0.148D+01 Coeff: -0.125D-03 0.387D-03-0.767D-03 0.120D-02 0.331D-03-0.561D-02 Coeff: 0.527D-02 0.710D-02-0.413D-01 0.181D+00-0.624D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=2.02D-06 DE=-1.69D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210470092983442 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210470092983442 IErMin=13 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 8.27D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-04-0.673D-04 0.123D-03-0.126D-03-0.760D-03 0.298D-02 Coeff-Com: -0.313D-02-0.818D-03 0.103D-01-0.520D-01 0.204D+00-0.686D+00 Coeff-Com: 0.153D+01 Coeff: 0.220D-04-0.673D-04 0.123D-03-0.126D-03-0.760D-03 0.298D-02 Coeff: -0.313D-02-0.818D-03 0.103D-01-0.520D-01 0.204D+00-0.686D+00 Coeff: 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=4.04D-07 DE=-1.09D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210470092982519 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.08D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210470092982519 IErMin=14 ErrMin= 7.08D-09 ErrMax= 7.08D-09 EMaxC= 1.00D-01 BMatC= 6.49D-15 BMatP= 8.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-05 0.273D-04-0.504D-04 0.503D-04 0.327D-03-0.129D-02 Coeff-Com: 0.138D-02 0.201D-03-0.385D-02 0.208D-01-0.857D-01 0.306D+00 Coeff-Com: -0.859D+00 0.162D+01 Coeff: -0.892D-05 0.273D-04-0.504D-04 0.503D-04 0.327D-03-0.129D-02 Coeff: 0.138D-02 0.201D-03-0.385D-02 0.208D-01-0.857D-01 0.306D+00 Coeff: -0.859D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=8.67D-08 DE=-9.24D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.210470092982504 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.88D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.210470092982504 IErMin=15 ErrMin= 1.88D-09 ErrMax= 1.88D-09 EMaxC= 1.00D-01 BMatC= 4.66D-16 BMatP= 6.49D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.551D-05 0.882D-05 0.552D-05-0.207D-03 0.656D-03 Coeff-Com: -0.699D-03 0.496D-04 0.134D-02-0.823D-02 0.371D-01-0.140D+00 Coeff-Com: 0.417D+00-0.976D+00 0.167D+01 Coeff: 0.182D-05-0.551D-05 0.882D-05 0.552D-05-0.207D-03 0.656D-03 Coeff: -0.699D-03 0.496D-04 0.134D-02-0.823D-02 0.371D-01-0.140D+00 Coeff: 0.417D+00-0.976D+00 0.167D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.68D-09 MaxDP=2.40D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=4.68D-09 MaxDP=2.40D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210470092983 A.U. after 16 cycles Convg = 0.4680D-08 -V/T = 1.0043 KE=-4.946947677724D+01 PE=-1.700547055564D+02 EE= 9.953528431667D+01 Leave Link 502 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210470092983 ONIOM: gridpoint 2 method: high system: model energy: -230.568378508983 ONIOM: gridpoint 3 method: low system: real energy: 0.956920609417 ONIOM: extrapolated energy = -229.821927992549 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=0.1027) and UGrDif(L=0.2849) is 96.48 degs Angle of Force (L=0.1767) and UGrDif(L=0.2849) is 27.88 degs Angle of Force (L=0.1767) and DerCp (L=0.1027) is 68.83 degs Conical Intersection: SCoef= 0.01732575 EDif= -0.00246772 (' Scaled Projected Gradient of iVec State. ') -0.0007419053 -0.0008188403 0.0033538235 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004351841 -0.0007530233 0.0011402570 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0013517988 0.0032161331 -0.0017968716 -0.0004931065 0.0008310253 -0.0008508066 0.0036905385 -0.0015146930 0.0017872343 0.0006316728 0.0003774140 0.0043675742 -0.0003840821 -0.0003469688 -0.0001860297 -0.0015939341 -0.0048153233 -0.0027555587 -0.0006565482 -0.0003262734 0.0001162575 -0.0005176321 0.0031585375 -0.0039685283 0.0007586278 0.0007709903 0.0001777408 0.0010933520 0.0002210219 -0.0013850924 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741905 0.000818840 -0.003353824 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 0.000435184 0.000753023 -0.001140257 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.001351799 -0.003216133 0.001796872 32 6 0.000493106 -0.000831025 0.000850807 33 6 -0.003690538 0.001514693 -0.001787234 34 6 -0.000631673 -0.000377414 -0.004367574 35 1 0.000384082 0.000346969 0.000186030 36 6 0.001593934 0.004815323 0.002755559 37 1 0.000656548 0.000326273 -0.000116258 38 6 0.000517632 -0.003158537 0.003968528 39 1 -0.000758628 -0.000770990 -0.000177741 40 1 -0.001093352 -0.000221022 0.001385092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815323 RMS 0.001060036 Leave Link 716 at Tue Nov 17 21:07:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003806676 RMS 0.000591522 Search for a local minimum. Step number 23 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- 0.00148 0.00496 0.00523 0.00542 0.00580 Eigenvalues --- 0.00788 0.00884 0.01094 0.01253 0.01561 Eigenvalues --- 0.01808 0.01959 0.02008 0.02132 0.02339 Eigenvalues --- 0.02541 0.02925 0.03195 0.03509 0.03584 Eigenvalues --- 0.03618 0.03658 0.03825 0.04293 0.04573 Eigenvalues --- 0.04769 0.04782 0.04937 0.04943 0.04982 Eigenvalues --- 0.05033 0.05137 0.05315 0.05550 0.06380 Eigenvalues --- 0.06849 0.07820 0.07926 0.08034 0.08202 Eigenvalues --- 0.08283 0.08326 0.08439 0.08602 0.08656 Eigenvalues --- 0.08689 0.08786 0.09765 0.10313 0.10656 Eigenvalues --- 0.12039 0.12135 0.12243 0.12366 0.12432 Eigenvalues --- 0.12497 0.12883 0.14029 0.14797 0.15980 Eigenvalues --- 0.15985 0.16050 0.16130 0.16379 0.17379 Eigenvalues --- 0.18472 0.20042 0.21400 0.21852 0.21904 Eigenvalues --- 0.21944 0.22063 0.23424 0.23653 0.29238 Eigenvalues --- 0.29922 0.30170 0.30214 0.30436 0.30589 Eigenvalues --- 0.30630 0.30676 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 0.34897 0.36133 Eigenvalues --- 0.36483 0.36490 0.36494 0.37119 0.40093 Eigenvalues --- 0.42399 0.45004 1.11328 1.714241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 79.40 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.04322839 RMS(Int)= 0.00069781 Iteration 2 RMS(Cart)= 0.00137692 RMS(Int)= 0.00019831 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00019831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12382 0.00000 0.00000 -0.00002 -0.00002 2.12380 R2 2.12631 0.00000 0.00000 0.00007 0.00007 2.12638 R3 2.87121 0.00011 0.00000 0.00218 0.00215 2.87336 R4 2.79854 0.00123 0.00000 0.01079 0.01073 2.80928 R5 2.12090 0.00000 0.00000 0.00002 0.00002 2.12092 R6 2.12098 0.00000 0.00000 -0.00002 -0.00002 2.12097 R7 2.87404 -0.00010 0.00000 -0.00150 -0.00154 2.87250 R8 2.12110 0.00000 0.00000 0.00001 0.00001 2.12111 R9 2.11912 0.00000 0.00000 -0.00003 -0.00003 2.11908 R10 2.87215 -0.00009 0.00000 -0.00108 -0.00089 2.87126 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R13 2.87433 -0.00012 0.00000 -0.00175 -0.00178 2.87255 R14 2.11938 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12015 0.00000 0.00000 0.00002 0.00002 2.12017 R16 2.89183 -0.00014 0.00000 -0.00113 -0.00097 2.89087 R17 2.11910 0.00000 0.00000 -0.00001 -0.00001 2.11909 R18 2.11995 0.00000 0.00000 -0.00002 -0.00002 2.11993 R19 2.88417 -0.00015 0.00000 -0.00168 -0.00174 2.88242 R20 2.12538 0.00000 0.00000 0.00001 0.00001 2.12539 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87950 -0.00012 0.00000 -0.00091 -0.00073 2.87877 R23 2.11988 0.00000 0.00000 0.00002 0.00002 2.11991 R24 2.12089 0.00000 0.00000 -0.00001 -0.00001 2.12088 R25 2.88900 -0.00013 0.00000 -0.00140 -0.00148 2.88752 R26 2.12053 0.00000 0.00000 -0.00001 -0.00001 2.12052 R27 2.12134 0.00000 0.00000 0.00001 0.00001 2.12135 R28 2.87866 0.00006 0.00000 0.00172 0.00163 2.88029 R29 2.12480 0.00000 0.00000 -0.00005 -0.00005 2.12474 R30 2.12431 0.00000 0.00000 0.00003 0.00003 2.12434 R31 2.80702 -0.00043 0.00000 -0.00115 -0.00116 2.80586 R32 2.63569 0.00101 0.00000 0.00123 0.00101 2.63670 R33 2.62975 0.00340 0.00000 -0.00039 -0.00045 2.62930 R34 2.76559 0.00168 0.00000 -0.00668 -0.00671 2.75888 R35 2.02927 0.00002 0.00000 0.00000 0.00000 2.02927 R36 2.77461 -0.00209 0.00000 -0.00486 -0.00480 2.76981 R37 2.02915 0.00007 0.00000 0.00010 0.00010 2.02925 R38 2.74234 0.00045 0.00000 0.00623 0.00618 2.74852 R39 2.03633 -0.00001 0.00000 0.00011 0.00011 2.03644 R40 2.73751 0.00381 0.00000 -0.00642 -0.00625 2.73126 R41 2.03624 -0.00009 0.00000 0.00013 0.00013 2.03637 A1 1.89352 0.00010 0.00000 -0.00449 -0.00458 1.88894 A2 1.87652 -0.00022 0.00000 -0.00471 -0.00447 1.87205 A3 1.93139 -0.00035 0.00000 -0.00417 -0.00428 1.92711 A4 2.05258 -0.00018 0.00000 0.00031 0.00022 2.05280 A5 1.62843 -0.00029 0.00000 0.00014 0.00053 1.62896 A6 2.06823 0.00089 0.00000 0.01235 0.01193 2.08015 A7 1.83391 -0.00007 0.00000 -0.00113 -0.00083 1.83308 A8 1.97558 -0.00025 0.00000 -0.00242 -0.00243 1.97315 A9 1.91229 0.00055 0.00000 0.00806 0.00753 1.91982 A10 1.87748 0.00008 0.00000 -0.00231 -0.00239 1.87509 A11 1.85896 -0.00016 0.00000 -0.00360 -0.00378 1.85518 A12 1.99433 -0.00015 0.00000 0.00075 0.00122 1.99555 A13 1.89642 0.00004 0.00000 0.00286 0.00299 1.89941 A14 1.92322 -0.00002 0.00000 -0.00067 -0.00028 1.92294 A15 1.93205 -0.00002 0.00000 -0.00513 -0.00602 1.92603 A16 1.88707 -0.00001 0.00000 0.00064 0.00050 1.88757 A17 1.86913 0.00006 0.00000 0.00352 0.00394 1.87308 A18 1.95377 -0.00005 0.00000 -0.00083 -0.00074 1.95303 A19 1.88776 0.00004 0.00000 -0.00071 -0.00080 1.88696 A20 1.91614 0.00003 0.00000 -0.00015 -0.00051 1.91563 A21 1.98342 -0.00011 0.00000 0.00122 0.00196 1.98538 A22 1.85255 -0.00002 0.00000 0.00022 0.00033 1.85288 A23 1.91494 0.00006 0.00000 0.00026 -0.00007 1.91487 A24 1.90446 0.00001 0.00000 -0.00089 -0.00100 1.90346 A25 1.86703 0.00003 0.00000 0.00185 0.00206 1.86909 A26 1.94128 -0.00001 0.00000 -0.00025 -0.00022 1.94106 A27 1.99376 -0.00002 0.00000 -0.00374 -0.00415 1.98960 A28 1.85595 0.00000 0.00000 0.00028 0.00022 1.85617 A29 1.89505 0.00000 0.00000 0.00219 0.00217 1.89722 A30 1.90486 0.00001 0.00000 0.00006 0.00032 1.90517 A31 1.88402 0.00003 0.00000 0.00163 0.00154 1.88556 A32 1.91858 0.00009 0.00000 -0.00152 -0.00162 1.91697 A33 1.98630 -0.00020 0.00000 -0.00034 -0.00004 1.98627 A34 1.84496 -0.00003 0.00000 0.00023 0.00028 1.84524 A35 1.87550 0.00008 0.00000 0.00144 0.00144 1.87694 A36 1.94733 0.00004 0.00000 -0.00119 -0.00138 1.94595 A37 1.90972 -0.00001 0.00000 0.00064 0.00059 1.91032 A38 1.88747 0.00000 0.00000 -0.00011 -0.00005 1.88742 A39 2.00652 0.00002 0.00000 -0.00162 -0.00165 2.00487 A40 1.86516 0.00000 0.00000 0.00036 0.00036 1.86552 A41 1.89530 0.00002 0.00000 -0.00049 -0.00047 1.89483 A42 1.89462 -0.00003 0.00000 0.00137 0.00137 1.89599 A43 1.93804 0.00000 0.00000 0.00014 0.00023 1.93827 A44 1.87714 0.00012 0.00000 0.00067 0.00075 1.87789 A45 1.94854 -0.00019 0.00000 -0.00223 -0.00251 1.94603 A46 1.86967 -0.00003 0.00000 0.00014 0.00010 1.86977 A47 1.92284 0.00007 0.00000 -0.00053 -0.00039 1.92246 A48 1.90507 0.00004 0.00000 0.00199 0.00201 1.90708 A49 1.85466 -0.00010 0.00000 -0.00402 -0.00400 1.85066 A50 1.98963 -0.00004 0.00000 0.00179 0.00205 1.99168 A51 1.92463 0.00024 0.00000 0.00574 0.00521 1.92984 A52 1.87332 0.00004 0.00000 -0.00231 -0.00238 1.87094 A53 1.84201 0.00001 0.00000 -0.00320 -0.00306 1.83894 A54 1.96892 -0.00015 0.00000 0.00090 0.00105 1.96997 A55 1.94971 -0.00014 0.00000 -0.00114 -0.00118 1.94853 A56 1.90719 -0.00021 0.00000 -0.00277 -0.00246 1.90473 A57 1.81807 0.00063 0.00000 0.01139 0.01085 1.82893 A58 1.88408 0.00009 0.00000 -0.00405 -0.00413 1.87995 A59 2.00382 -0.00016 0.00000 0.00164 0.00190 2.00572 A60 1.89883 -0.00022 0.00000 -0.00507 -0.00504 1.89378 A61 2.15815 -0.00059 0.00000 -0.00143 -0.00157 2.15658 A62 2.14945 -0.00004 0.00000 0.00281 0.00292 2.15236 A63 1.97552 0.00063 0.00000 -0.00160 -0.00174 1.97378 A64 2.01909 0.00022 0.00000 -0.00238 -0.00227 2.01682 A65 2.16176 -0.00047 0.00000 -0.00167 -0.00184 2.15992 A66 2.10121 0.00025 0.00000 0.00300 0.00283 2.10404 A67 2.01576 0.00027 0.00000 -0.00066 -0.00070 2.01505 A68 2.16356 -0.00049 0.00000 -0.00158 -0.00160 2.16196 A69 2.10293 0.00021 0.00000 0.00173 0.00172 2.10465 A70 2.10413 -0.00155 0.00000 0.00014 0.00015 2.10427 A71 2.07707 0.00144 0.00000 0.00093 0.00074 2.07780 A72 2.10013 0.00013 0.00000 -0.00265 -0.00282 2.09731 A73 2.10145 -0.00130 0.00000 -0.00242 -0.00238 2.09907 A74 2.08525 0.00049 0.00000 -0.00123 -0.00159 2.08366 A75 2.09527 0.00082 0.00000 0.00183 0.00146 2.09673 A76 2.16193 -0.00319 0.00000 -0.03275 -0.03346 2.12847 A77 2.12266 -0.00048 0.00000 -0.01403 -0.01470 2.10796 A78 1.46395 0.00233 0.00000 -0.00680 -0.00712 1.45683 D1 2.44045 -0.00013 0.00000 -0.03354 -0.03352 2.40693 D2 0.39666 -0.00005 0.00000 -0.02880 -0.02887 0.36779 D3 -1.85157 -0.00010 0.00000 -0.03461 -0.03489 -1.88646 D4 0.29885 0.00005 0.00000 -0.02389 -0.02393 0.27491 D5 -1.74494 0.00012 0.00000 -0.01915 -0.01929 -1.76423 D6 2.29001 0.00007 0.00000 -0.02496 -0.02531 2.26471 D7 -1.63793 -0.00010 0.00000 -0.03381 -0.03409 -1.67203 D8 2.60146 -0.00003 0.00000 -0.02907 -0.02945 2.57202 D9 0.35323 -0.00007 0.00000 -0.03488 -0.03546 0.31777 D10 2.05398 -0.00014 0.00000 0.10255 0.10205 2.15603 D11 -2.39289 0.00021 0.00000 0.05366 0.05371 -2.33919 D12 -2.28878 -0.00023 0.00000 0.09686 0.09641 -2.19237 D13 -0.45247 0.00013 0.00000 0.04796 0.04807 -0.40440 D14 -0.12426 -0.00026 0.00000 0.10272 0.10236 -0.02190 D15 1.71205 0.00010 0.00000 0.05382 0.05402 1.76607 D16 0.75292 -0.00005 0.00000 -0.01055 -0.01071 0.74221 D17 2.81749 -0.00004 0.00000 -0.00844 -0.00847 2.80902 D18 -1.29498 -0.00014 0.00000 -0.01359 -0.01382 -1.30880 D19 2.72788 0.00004 0.00000 -0.00988 -0.01006 2.71782 D20 -1.49074 0.00005 0.00000 -0.00777 -0.00782 -1.49856 D21 0.67998 -0.00004 0.00000 -0.01293 -0.01317 0.66681 D22 -1.48495 -0.00005 0.00000 -0.01474 -0.01487 -1.49982 D23 0.57961 -0.00004 0.00000 -0.01263 -0.01262 0.56699 D24 2.75033 -0.00014 0.00000 -0.01779 -0.01797 2.73236 D25 0.83908 0.00007 0.00000 0.01660 0.01646 0.85554 D26 -1.17509 0.00005 0.00000 0.01682 0.01679 -1.15830 D27 2.96991 0.00010 0.00000 0.01723 0.01709 2.98699 D28 -1.22550 0.00000 0.00000 0.01390 0.01386 -1.21164 D29 3.04351 -0.00002 0.00000 0.01412 0.01419 3.05770 D30 0.90532 0.00003 0.00000 0.01452 0.01449 0.91981 D31 2.99227 -0.00001 0.00000 0.01139 0.01120 3.00347 D32 0.97810 -0.00003 0.00000 0.01161 0.01153 0.98963 D33 -1.16009 0.00002 0.00000 0.01201 0.01183 -1.14826 D34 1.52194 -0.00002 0.00000 0.01298 0.01288 1.53482 D35 -0.49787 -0.00003 0.00000 0.01171 0.01154 -0.48633 D36 -2.66375 -0.00002 0.00000 0.01473 0.01449 -2.64926 D37 -2.64555 0.00000 0.00000 0.01309 0.01314 -2.63241 D38 1.61783 -0.00001 0.00000 0.01181 0.01180 1.62962 D39 -0.54806 0.00000 0.00000 0.01484 0.01475 -0.53331 D40 -0.62268 0.00001 0.00000 0.01299 0.01292 -0.60975 D41 -2.64249 0.00001 0.00000 0.01171 0.01158 -2.63090 D42 1.47482 0.00002 0.00000 0.01474 0.01453 1.48935 D43 -2.50916 -0.00004 0.00000 -0.00127 -0.00129 -2.51045 D44 -0.50477 -0.00001 0.00000 -0.00090 -0.00097 -0.50573 D45 1.69391 -0.00004 0.00000 -0.00399 -0.00413 1.68977 D46 -0.42739 -0.00002 0.00000 0.00023 0.00020 -0.42719 D47 1.57700 0.00001 0.00000 0.00060 0.00052 1.57752 D48 -2.50751 -0.00002 0.00000 -0.00248 -0.00265 -2.51016 D49 1.58877 -0.00002 0.00000 0.00180 0.00182 1.59059 D50 -2.69002 0.00001 0.00000 0.00217 0.00214 -2.68788 D51 -0.49135 -0.00002 0.00000 -0.00092 -0.00103 -0.49237 D52 -0.57268 -0.00002 0.00000 0.01857 0.01859 -0.55410 D53 1.45288 -0.00002 0.00000 0.01928 0.01930 1.47218 D54 -2.71041 -0.00005 0.00000 0.01987 0.01993 -2.69048 D55 -2.65765 0.00001 0.00000 0.01575 0.01569 -2.64195 D56 -0.63208 0.00001 0.00000 0.01646 0.01641 -0.61567 D57 1.48782 -0.00002 0.00000 0.01705 0.01704 1.50485 D58 1.61075 -0.00002 0.00000 0.01527 0.01525 1.62600 D59 -2.64688 -0.00002 0.00000 0.01598 0.01597 -2.63091 D60 -0.52698 -0.00005 0.00000 0.01657 0.01660 -0.51038 D61 -1.05031 -0.00002 0.00000 0.01521 0.01513 -1.03518 D62 0.99012 0.00001 0.00000 0.01586 0.01581 1.00594 D63 3.07957 0.00003 0.00000 0.01740 0.01727 3.09684 D64 3.08741 -0.00004 0.00000 0.01590 0.01588 3.10329 D65 -1.15534 -0.00001 0.00000 0.01654 0.01656 -1.13878 D66 0.93411 0.00001 0.00000 0.01809 0.01802 0.95213 D67 1.06569 -0.00004 0.00000 0.01500 0.01497 1.08067 D68 3.10613 0.00000 0.00000 0.01564 0.01566 3.12179 D69 -1.08761 0.00001 0.00000 0.01719 0.01712 -1.07049 D70 0.75295 -0.00006 0.00000 0.00666 0.00663 0.75958 D71 2.81257 -0.00010 0.00000 0.00218 0.00221 2.81478 D72 -1.23511 -0.00013 0.00000 0.00977 0.00985 -1.22526 D73 -1.40895 0.00003 0.00000 0.00844 0.00839 -1.40056 D74 0.65067 -0.00002 0.00000 0.00396 0.00397 0.65465 D75 2.88618 -0.00005 0.00000 0.01155 0.01161 2.89779 D76 2.82585 0.00000 0.00000 0.00740 0.00730 2.83315 D77 -1.39772 -0.00005 0.00000 0.00291 0.00289 -1.39483 D78 0.83779 -0.00008 0.00000 0.01051 0.01052 0.84831 D79 2.35166 0.00004 0.00000 -0.03086 -0.03106 2.32060 D80 -1.84791 -0.00008 0.00000 -0.03842 -0.03853 -1.88644 D81 0.17881 -0.00010 0.00000 -0.03968 -0.03990 0.13891 D82 0.35555 0.00004 0.00000 -0.02718 -0.02721 0.32834 D83 2.43917 -0.00008 0.00000 -0.03475 -0.03468 2.40449 D84 -1.81729 -0.00010 0.00000 -0.03600 -0.03605 -1.85334 D85 -1.68472 0.00007 0.00000 -0.02291 -0.02302 -1.70774 D86 0.39890 -0.00004 0.00000 -0.03048 -0.03049 0.36841 D87 2.42562 -0.00007 0.00000 -0.03173 -0.03185 2.39377 D88 1.12834 0.00005 0.00000 -0.00831 -0.00862 1.11972 D89 -2.00031 0.00018 0.00000 0.01349 0.01331 -1.98700 D90 -1.00935 -0.00012 0.00000 -0.01593 -0.01606 -1.02542 D91 2.14518 0.00001 0.00000 0.00587 0.00587 2.15106 D92 -3.12229 0.00003 0.00000 -0.00803 -0.00827 -3.13056 D93 0.03225 0.00015 0.00000 0.01378 0.01367 0.04591 D94 3.02923 0.00044 0.00000 0.02204 0.02208 3.05132 D95 -0.16329 0.00042 0.00000 -0.00139 -0.00136 -0.16465 D96 -0.12415 0.00032 0.00000 0.00221 0.00219 -0.12196 D97 2.96651 0.00030 0.00000 -0.02122 -0.02125 2.94526 D98 -3.03494 -0.00071 0.00000 -0.02511 -0.02514 -3.06009 D99 0.15308 -0.00055 0.00000 -0.01236 -0.01238 0.14070 D100 0.11837 -0.00058 0.00000 -0.00536 -0.00527 0.11310 D101 -2.97679 -0.00043 0.00000 0.00739 0.00749 -2.96930 D102 -0.71533 0.00079 0.00000 -0.00241 -0.00265 -0.71798 D103 2.49169 0.00054 0.00000 0.02534 0.02541 2.51710 D104 2.47530 0.00083 0.00000 0.02029 0.02013 2.49542 D105 -0.60087 0.00059 0.00000 0.04804 0.04818 -0.55268 D106 0.73025 -0.00110 0.00000 0.01430 0.01435 0.74460 D107 -2.46428 -0.00066 0.00000 -0.02533 -0.02524 -2.48951 D108 -2.45603 -0.00127 0.00000 0.00193 0.00195 -2.45408 D109 0.63263 -0.00083 0.00000 -0.03769 -0.03764 0.59499 D110 -2.87532 -0.00050 0.00000 -0.02661 -0.02603 -2.90136 D111 1.23899 -0.00058 0.00000 0.00665 0.00680 1.24579 D112 0.19997 -0.00020 0.00000 -0.05460 -0.05427 0.14570 D113 -1.96890 -0.00028 0.00000 -0.02133 -0.02144 -1.99033 D114 2.83262 0.00249 0.00000 0.03851 0.03865 2.87127 D115 -1.24601 0.00005 0.00000 -0.01048 -0.01057 -1.25658 D116 -0.25574 0.00206 0.00000 0.07846 0.07863 -0.17711 D117 1.94882 -0.00039 0.00000 0.02947 0.02941 1.97823 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.221266 0.001800 NO RMS Displacement 0.043205 0.001200 NO Predicted change in Energy=-2.578603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:07:32 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 -0.559301 2.011328 1.863506 2 1 0 -1.202785 1.122839 2.107624 3 1 0 -0.957106 2.899745 2.427963 4 6 0 -0.487407 2.113590 0.348138 5 1 0 -0.591573 3.208601 0.125091 6 1 0 -1.330928 1.583399 -0.168658 7 6 0 0.896033 1.709639 -0.135080 8 1 0 1.226928 0.799985 0.433178 9 1 0 0.863916 1.448080 -1.225047 10 6 0 1.899741 2.813198 0.153576 11 1 0 1.777308 3.125200 1.227165 12 1 0 1.656994 3.717669 -0.464091 13 6 0 3.343038 2.410366 -0.101937 14 1 0 3.560307 2.629024 -1.180276 15 1 0 3.485862 1.305553 0.031312 16 6 0 4.359750 3.156109 0.764315 17 1 0 5.277412 3.336047 0.145451 18 1 0 3.964502 4.173157 1.024838 19 6 0 4.788748 2.387290 2.009890 20 1 0 3.934029 1.751334 2.370422 21 1 0 5.616250 1.687375 1.720575 22 6 0 5.268017 3.256203 3.165734 23 1 0 6.148802 3.881021 2.861972 24 1 0 4.435920 3.962629 3.426849 25 6 0 5.617889 2.414078 4.391798 26 1 0 6.194038 1.531247 4.007305 27 1 0 6.273127 2.939011 5.136965 28 6 0 4.356812 1.831279 5.018828 29 1 0 4.474484 0.736374 5.245835 30 1 0 4.148617 2.361106 5.988188 31 6 0 3.270998 2.158302 4.060347 32 6 0 3.211828 1.654523 2.760535 33 6 0 2.228767 3.031703 4.355003 34 6 0 2.008386 1.994899 2.007349 35 1 0 4.011661 1.110153 2.294629 36 6 0 1.193807 3.148151 3.323679 37 1 0 2.185932 3.634531 5.242629 38 6 0 0.702826 1.968675 2.647863 39 1 0 2.088705 2.181311 0.948998 40 1 0 0.741497 4.107754 3.134467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123867 0.000000 3 H 1.125231 1.822188 0.000000 4 C 1.520516 2.142228 2.272516 0.000000 5 H 2.111064 2.941839 2.352068 1.122342 0.000000 6 H 2.215451 2.325939 2.935123 1.122367 1.809480 7 C 2.490655 3.127154 3.379299 1.520060 2.127804 8 H 2.589171 2.968418 3.627418 2.161419 3.033693 9 H 3.447021 3.934936 4.332197 2.178047 2.653443 10 C 3.100604 4.037485 3.652657 2.495152 2.522657 11 H 2.665592 3.696702 2.994957 2.631535 2.614023 12 H 3.638856 4.639526 3.983277 2.798436 2.379567 13 C 4.387533 5.215782 5.013095 3.868198 4.021179 14 H 5.159198 5.980461 5.787892 4.357259 4.390671 15 H 4.496487 5.131068 5.293897 4.066961 4.500652 16 C 5.168733 6.072928 5.576952 4.975438 4.992690 17 H 6.226862 7.123297 6.653528 5.896493 5.870404 18 H 5.083469 6.097352 5.273761 4.951690 4.743176 19 C 5.363245 6.124283 5.783790 5.538424 5.759763 20 H 4.529302 5.181788 5.024476 4.875444 5.257966 21 H 6.185693 6.853301 6.721551 6.270556 6.587622 22 C 6.099438 6.895079 6.278816 6.509172 6.601709 23 H 7.035008 7.888120 7.186460 7.313170 7.305841 24 H 5.586041 6.449787 5.586790 6.093977 6.061835 25 C 6.686714 7.307965 6.879178 7.329129 7.575848 26 H 7.101686 7.647782 7.450233 7.640048 7.995600 27 H 7.632705 8.268291 7.721172 8.325803 8.503861 28 C 5.844368 6.315545 6.007655 6.735095 7.094518 29 H 6.197149 6.498393 6.490204 7.106654 7.615698 30 H 6.268958 6.725295 6.247699 7.305077 7.587065 31 C 4.418020 4.989994 4.592524 5.282812 5.613272 32 C 3.892735 4.494195 4.363621 4.440129 4.881248 33 C 3.875828 4.524381 3.725679 4.927018 5.087019 34 C 2.571765 3.328988 3.128866 2.999342 3.431582 35 H 4.678854 5.217813 5.282902 5.003731 5.504556 36 C 2.549089 3.365164 2.343168 3.570804 3.663631 37 H 4.646457 5.255497 4.282632 5.780661 5.838247 38 C 1.486607 2.153752 1.915886 2.593529 3.094715 39 H 2.806627 3.646461 3.461278 2.646124 2.986308 40 H 2.775324 3.707339 2.200838 3.640128 3.412022 6 7 8 9 10 6 H 0.000000 7 C 2.230789 0.000000 8 H 2.742001 1.122443 0.000000 9 H 2.439592 1.121371 1.817006 0.000000 10 C 3.471809 1.519406 2.141000 2.199336 0.000000 11 H 3.739866 2.153176 2.517927 3.108111 1.124690 12 H 3.683757 2.172440 3.082682 2.521718 1.121832 13 C 4.747029 2.545574 2.712489 2.886766 1.520088 14 H 5.103026 3.006003 3.375392 2.944003 2.137887 15 H 4.828939 2.626440 2.349442 2.910902 2.191740 16 C 5.977263 3.859860 3.933897 4.369872 2.557779 17 H 6.844019 4.681921 4.787569 4.992157 3.417909 18 H 6.014387 4.102417 4.384365 4.701240 2.621416 19 C 6.545437 4.495924 4.206200 5.172160 3.460298 20 H 5.847641 3.938108 3.462134 4.737610 3.190657 21 H 7.200229 5.071922 4.659507 5.596305 4.187530 22 C 7.580404 5.692229 5.461710 6.476447 4.540335 23 H 8.391076 6.425636 6.294178 7.110060 5.150746 24 H 7.200343 5.504007 5.409438 6.381403 4.297408 25 C 8.353074 6.579117 6.128337 7.421749 5.652120 26 H 8.606190 6.727557 6.162898 7.469580 5.910636 27 H 9.370644 7.630133 7.222546 8.482784 6.631478 28 C 7.702067 6.209230 5.646940 7.164714 5.538234 29 H 7.983546 6.535044 5.806233 7.444128 6.072365 30 H 8.278708 6.964059 6.467728 7.978323 6.269333 31 C 6.276362 4.841834 4.379452 5.850969 4.191908 32 C 5.405725 3.708170 3.175950 4.630353 3.140118 33 C 5.935699 4.866710 4.622224 5.958828 4.219952 34 C 4.006914 2.430782 2.125209 3.472349 2.029260 35 H 5.902118 3.996248 3.363917 4.733984 3.456107 36 C 4.584664 3.757791 3.724242 4.867234 3.264979 37 H 6.771814 5.855663 5.664376 6.954072 5.162843 38 C 3.495337 2.801642 2.558388 3.911061 2.892628 39 H 3.646990 1.679334 1.707861 2.600808 1.033289 40 H 4.645207 4.057681 4.298133 5.108250 3.450090 11 12 13 14 15 11 H 0.000000 12 H 1.796063 0.000000 13 C 2.174628 2.164010 0.000000 14 H 3.036617 2.306657 1.121532 0.000000 15 H 2.767731 3.067326 1.121948 1.795847 0.000000 16 C 2.623774 3.021460 1.529780 2.167571 2.173829 17 H 3.669508 3.691152 2.158678 2.281641 2.710274 18 H 2.433714 2.783697 2.182491 2.722177 3.072351 19 C 3.197802 4.206944 2.559379 3.427049 2.604311 20 H 2.801069 4.133500 2.626052 3.676611 2.423016 21 H 4.128955 4.956871 3.001959 3.678117 2.745533 22 C 3.995030 5.140824 3.885699 4.711415 4.099477 23 H 4.727983 5.591576 4.338190 4.960602 4.662287 24 H 3.550791 4.787677 4.007023 4.875531 4.415012 25 C 5.026994 6.400602 5.036727 5.943725 4.978776 26 H 5.456865 6.734879 5.078082 5.920528 4.815981 27 H 5.961006 7.299782 6.025859 6.882079 6.041913 28 C 4.764953 6.396083 5.252172 6.300770 5.090211 29 H 5.397311 7.030621 5.716737 6.761121 5.337845 30 H 5.373480 7.048429 6.143371 7.197553 6.085870 31 C 3.345583 5.050463 4.170531 5.269669 4.123890 32 C 2.563584 4.131863 2.963488 4.074443 2.765056 33 C 3.161634 4.901137 4.635943 5.707404 4.822259 34 C 1.392719 3.033057 2.530414 3.601601 2.561808 35 H 3.192527 4.467005 2.807336 3.819117 2.331791 36 C 2.176321 3.858250 4.110761 5.114237 4.414563 37 H 4.068211 5.731783 5.603735 6.644822 5.854210 38 C 2.123781 3.695089 3.837605 4.822438 3.877030 39 H 1.032120 2.131571 1.652357 2.626760 1.887101 40 H 2.382461 3.733621 4.485917 5.361841 5.001344 16 17 18 19 20 16 C 0.000000 17 H 1.121372 0.000000 18 H 1.121819 1.788242 0.000000 19 C 1.525313 2.148271 2.199780 0.000000 20 H 2.175824 3.044091 2.770695 1.124708 0.000000 21 H 2.156480 2.305199 3.064544 1.121759 1.804511 22 C 2.569393 3.021353 2.668968 1.523380 2.162563 23 H 2.850679 2.904445 2.869072 2.192493 3.111657 24 H 2.783049 3.445038 2.456870 2.148012 2.501552 25 C 3.910519 4.358602 4.143002 2.522237 2.713038 26 H 4.064698 4.360209 4.565701 2.587917 2.799190 27 H 4.777887 5.105320 4.874674 3.505192 3.812573 28 C 4.456013 5.182820 4.646531 3.090214 2.683131 29 H 5.094340 5.780736 5.467026 3.646317 3.096811 30 H 5.288237 6.030113 5.286990 4.029554 3.675065 31 C 3.611761 4.554030 3.708760 2.561322 1.860397 32 C 2.749069 3.732670 3.150028 1.893962 0.826520 33 C 4.177272 5.206457 3.925008 3.531051 2.913044 34 C 2.902147 3.993980 3.088126 2.807916 1.974651 35 H 2.578558 3.343007 3.316110 1.521847 0.650296 36 C 4.071068 5.178057 3.743268 3.902377 3.220033 37 H 5.000966 5.968883 4.609033 4.333689 3.853809 38 C 4.281453 5.390604 4.258225 4.156562 3.250367 39 H 2.478303 3.485249 2.737118 2.908290 2.368659 40 H 4.428882 5.486736 3.852605 4.539263 4.040884 21 22 23 24 25 21 H 0.000000 22 C 2.161243 0.000000 23 H 2.529521 1.121807 0.000000 24 H 3.079176 1.122321 1.805467 0.000000 25 C 2.768308 1.528011 2.184985 2.173980 0.000000 26 H 2.363757 2.131017 2.614436 3.056065 1.122129 27 H 3.697269 2.235309 2.465447 2.710649 1.122570 28 C 3.533463 2.508916 3.473427 2.661448 1.524184 29 H 3.825636 3.362448 4.286602 3.703907 2.202600 30 H 4.562935 3.165517 4.010500 3.034449 2.170260 31 C 3.346118 2.448225 3.561688 2.239188 2.383942 32 C 2.619893 2.637703 3.686923 2.696244 3.004509 33 C 4.496939 3.271361 4.279855 2.568973 3.445136 34 C 3.632285 3.682111 4.629351 3.432181 4.346242 35 H 1.799286 2.634917 3.544991 3.098151 2.945897 36 C 4.925628 4.078702 5.030135 3.344446 4.610016 37 H 5.288039 3.735756 4.629539 2.909837 3.740555 38 C 5.008066 4.771466 5.775948 4.303332 5.234266 39 H 3.644569 4.022107 4.799258 3.849969 4.935808 40 H 5.623214 4.606029 5.418912 3.708815 5.313061 26 27 28 29 30 26 H 0.000000 27 H 1.806707 0.000000 28 C 2.118631 2.216594 0.000000 29 H 2.263327 2.845800 1.124366 0.000000 30 H 2.965858 2.360529 1.124154 1.815774 0.000000 31 C 2.990013 3.283502 1.484797 2.208085 2.127890 32 C 3.234689 4.082753 2.538132 2.934964 3.434323 33 C 4.253897 4.120303 2.531848 3.332471 2.608221 34 C 4.662026 5.373440 3.822418 4.260671 4.534509 35 H 2.805949 4.066673 2.839086 3.010571 3.902054 36 C 5.299438 5.397336 3.822601 4.502688 4.055854 37 H 4.691988 4.147297 2.830994 3.692804 2.455525 38 C 5.673873 6.177818 4.357977 4.742724 4.815107 39 H 5.160386 5.968464 4.672296 5.122753 5.446926 40 H 6.093475 5.997906 4.669438 5.455206 4.775245 31 32 33 34 35 31 C 0.000000 32 C 1.395279 0.000000 33 C 1.391365 2.324943 0.000000 34 C 2.415717 1.459938 2.575851 0.000000 35 H 2.182878 1.073844 3.334097 2.208714 0.000000 36 C 2.416031 2.573026 1.465719 1.930350 3.626662 37 H 2.180462 3.336717 1.073833 3.631384 4.289111 38 C 2.937104 2.531102 2.524450 1.454453 3.436600 39 H 3.328489 2.195582 3.513354 1.077640 2.579896 40 H 3.325055 3.501528 2.204442 2.709162 4.514965 36 37 38 39 40 36 C 0.000000 37 H 2.214327 0.000000 38 C 1.445321 3.421621 0.000000 39 H 2.715645 4.533935 2.202729 0.000000 40 H 1.077601 2.598976 2.194069 3.209740 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): 0.9956580 0.4538502 0.3447314 Leave Link 202 at Tue Nov 17 21:07:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 21:07:33 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= 582.383718816 ECS= 7.394206834 EG= 0.834748832 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 590.612674483 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 678.0525259916 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:07:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:07:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:07:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:07:33 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.993082207480256 DIIS: error= 4.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.993082207480256 IErMin= 1 ErrMin= 4.79D-03 ErrMax= 4.79D-03 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.05D-03 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.984538826885455 Delta-E= -0.008543380595 Rises=F Damp=F DIIS: error= 2.15D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.984538826885455 IErMin= 2 ErrMin= 2.15D-03 ErrMax= 2.15D-03 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02 Coeff-Com: -0.544D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.532D+00 0.153D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.65D-04 MaxDP=7.97D-03 DE=-8.54D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.982377585287964 Delta-E= -0.002161241597 Rises=F Damp=F DIIS: error= 5.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.982377585287964 IErMin= 3 ErrMin= 5.87D-04 ErrMax= 5.87D-04 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.87D-03 Coeff-Com: 0.234D+00-0.801D+00 0.157D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.233D+00-0.797D+00 0.156D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.80D-04 MaxDP=5.58D-03 DE=-2.16D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.982164768005191 Delta-E= -0.000212817283 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.982164768005191 IErMin= 4 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.173D+00 0.618D+00-0.145D+01 0.200D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.616D+00-0.144D+01 0.200D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=4.47D-03 DE=-2.13D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.982102653448351 Delta-E= -0.000062114557 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.982102653448351 IErMin= 5 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 4.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.462D-01-0.171D+00 0.466D+00-0.116D+01 0.182D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.462D-01-0.171D+00 0.466D+00-0.116D+01 0.182D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.89D-03 DE=-6.21D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.982081841032141 Delta-E= -0.000020812416 Rises=F Damp=F DIIS: error= 7.09D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.982081841032141 IErMin= 6 ErrMin= 7.09D-05 ErrMax= 7.09D-05 EMaxC= 1.00D-01 BMatC= 2.82D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-01-0.975D-01 0.203D+00-0.112D+00-0.665D+00 0.164D+01 Coeff: 0.279D-01-0.975D-01 0.203D+00-0.112D+00-0.665D+00 0.164D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.05D-05 MaxDP=1.53D-03 DE=-2.08D-05 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.982076179805517 Delta-E= -0.000005661227 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.982076179805517 IErMin= 7 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 2.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-02 0.262D-01-0.624D-01 0.891D-01 0.423D-01-0.626D+00 Coeff-Com: 0.154D+01 Coeff: -0.727D-02 0.262D-01-0.624D-01 0.891D-01 0.423D-01-0.626D+00 Coeff: 0.154D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=5.38D-04 DE=-5.66D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.982074960517707 Delta-E= -0.000001219288 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.982074960517707 IErMin= 8 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 6.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-02-0.123D-01 0.290D-01-0.472D-01 0.544D-01 0.242D-01 Coeff-Com: -0.545D+00 0.149D+01 Coeff: 0.342D-02-0.123D-01 0.290D-01-0.472D-01 0.544D-01 0.242D-01 Coeff: -0.545D+00 0.149D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=2.24D-04 DE=-1.22D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.982074536913387 Delta-E= -0.000000423604 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.982074536913387 IErMin= 9 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.361D-02 0.830D-02-0.164D-01 0.252D-01-0.594D-02 Coeff-Com: 0.102D-01-0.575D+00 0.156D+01 Coeff: 0.105D-02-0.361D-02 0.830D-02-0.164D-01 0.252D-01-0.594D-02 Coeff: 0.102D-01-0.575D+00 0.156D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.05D-04 DE=-4.24D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.982074269375289 Delta-E= -0.000000267538 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.982074269375289 IErMin=10 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 7.34D-09 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-02-0.695D-02 0.158D-01-0.275D-01 0.290D-01-0.411D-02 Coeff-Com: -0.217D-02-0.105D+00-0.437D+00 0.154D+01 Coeff: 0.201D-02-0.695D-02 0.158D-01-0.275D-01 0.290D-01-0.411D-02 Coeff: -0.217D-02-0.105D+00-0.437D+00 0.154D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.05D-04 DE=-2.68D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.982074057732234 Delta-E= -0.000000211643 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.982074057732234 IErMin=11 ErrMin= 9.07D-06 ErrMax= 9.07D-06 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 7.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.686D-02 0.156D-01-0.247D-01 0.232D-01-0.661D-02 Coeff-Com: -0.453D-02 0.558D-01-0.288D+00-0.353D+00 0.159D+01 Coeff: 0.196D-02-0.686D-02 0.156D-01-0.247D-01 0.232D-01-0.661D-02 Coeff: -0.453D-02 0.558D-01-0.288D+00-0.353D+00 0.159D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.18D-04 DE=-2.12D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.982073878609072 Delta-E= -0.000000179123 Rises=F Damp=F DIIS: error= 6.98D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.982073878609072 IErMin=12 ErrMin= 6.98D-06 ErrMax= 6.98D-06 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 5.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.741D-02 0.166D-01-0.248D-01 0.211D-01-0.234D-02 Coeff-Com: -0.229D-01 0.617D-01 0.291D-01-0.506D+00-0.223D-01 0.146D+01 Coeff: 0.214D-02-0.741D-02 0.166D-01-0.248D-01 0.211D-01-0.234D-02 Coeff: -0.229D-01 0.617D-01 0.291D-01-0.506D+00-0.223D-01 0.146D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=2.10D-04 DE=-1.79D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.982073744461673 Delta-E= -0.000000134147 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.982073744461673 IErMin=13 ErrMin= 4.74D-06 ErrMax= 4.74D-06 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 4.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.508D-02 0.109D-01-0.153D-01 0.115D-01 0.366D-03 Coeff-Com: -0.176D-01 0.264D-01 0.547D-01-0.819D-01-0.481D+00 0.841D-01 Coeff-Com: 0.141D+01 Coeff: 0.148D-02-0.508D-02 0.109D-01-0.153D-01 0.115D-01 0.366D-03 Coeff: -0.176D-01 0.264D-01 0.547D-01-0.819D-01-0.481D+00 0.841D-01 Coeff: 0.141D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=2.10D-04 DE=-1.34D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.982073650855796 Delta-E= -0.000000093606 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.982073650855796 IErMin=14 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.390D-02 0.843D-02-0.119D-01 0.917D-02 0.129D-02 Coeff-Com: -0.180D-01 0.590D-02 0.802D-01-0.582D-01-0.146D-01-0.490D+00 Coeff-Com: 0.331D+00 0.116D+01 Coeff: 0.114D-02-0.390D-02 0.843D-02-0.119D-01 0.917D-02 0.129D-02 Coeff: -0.180D-01 0.590D-02 0.802D-01-0.582D-01-0.146D-01-0.490D+00 Coeff: 0.331D+00 0.116D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.26D-06 MaxDP=1.39D-04 DE=-9.36D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.982073608503470 Delta-E= -0.000000042352 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.982073608503470 IErMin=15 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 7.36D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-03-0.182D-02 0.360D-02-0.410D-02 0.155D-02 0.254D-02 Coeff-Com: -0.813D-02 0.655D-02 0.911D-02 0.190D-01-0.447D-01 0.100D-01 Coeff-Com: -0.475D+00 0.102D+00 0.138D+01 Coeff: 0.549D-03-0.182D-02 0.360D-02-0.410D-02 0.155D-02 0.254D-02 Coeff: -0.813D-02 0.655D-02 0.911D-02 0.190D-01-0.447D-01 0.100D-01 Coeff: -0.475D+00 0.102D+00 0.138D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=9.26D-06 MaxDP=1.56D-04 DE=-4.24D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.982073586020420 Delta-E= -0.000000022483 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.982073586020420 IErMin=16 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 5.96D-10 BMatP= 7.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.198D-02 0.390D-02-0.482D-02 0.318D-02 0.855D-04 Coeff-Com: -0.799D-02 0.475D-02 0.127D-01 0.334D-01 0.819D-02-0.440D-01 Coeff-Com: -0.210D+00-0.195D+00 0.744D+00 0.653D+00 Coeff: 0.599D-03-0.198D-02 0.390D-02-0.482D-02 0.318D-02 0.855D-04 Coeff: -0.799D-02 0.475D-02 0.127D-01 0.334D-01 0.819D-02-0.440D-01 Coeff: -0.210D+00-0.195D+00 0.744D+00 0.653D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.47D-05 DE=-2.25D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.982073582659723 Delta-E= -0.000000003361 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.982073582659723 IErMin=17 ErrMin= 5.39D-07 ErrMax= 5.39D-07 EMaxC= 1.00D-01 BMatC= 5.15D-11 BMatP= 5.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.402D-03-0.810D-03 0.917D-03-0.311D-03 0.809D-04 Coeff-Com: 0.157D-02-0.585D-02-0.869D-02-0.679D-02 0.559D-02 0.128D-01 Coeff-Com: 0.444D-01-0.284D-02-0.282D+00-0.802D-01 0.132D+01 Coeff: -0.119D-03 0.402D-03-0.810D-03 0.917D-03-0.311D-03 0.809D-04 Coeff: 0.157D-02-0.585D-02-0.869D-02-0.679D-02 0.559D-02 0.128D-01 Coeff: 0.444D-01-0.284D-02-0.282D+00-0.802D-01 0.132D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=4.08D-05 DE=-3.36D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.982073581435657 Delta-E= -0.000000001224 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.982073581435657 IErMin=18 ErrMin= 3.16D-07 ErrMax= 3.16D-07 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 5.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04 0.103D-03-0.157D-03 0.670D-04 0.108D-03 0.433D-03 Coeff-Com: -0.518D-03-0.309D-02-0.395D-02 0.358D-02 0.522D-02 0.581D-02 Coeff-Com: 0.126D-01-0.762D-02-0.147D+00-0.120D+00 0.697D+00 0.558D+00 Coeff: -0.324D-04 0.103D-03-0.157D-03 0.670D-04 0.108D-03 0.433D-03 Coeff: -0.518D-03-0.309D-02-0.395D-02 0.358D-02 0.522D-02 0.581D-02 Coeff: 0.126D-01-0.762D-02-0.147D+00-0.120D+00 0.697D+00 0.558D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=3.50D-06 DE=-1.22D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.982073581301279 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.982073581301279 IErMin=19 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-04-0.112D-03 0.214D-03-0.263D-03 0.173D-03-0.255D-03 Coeff-Com: -0.739D-04 0.683D-03 0.145D-02 0.222D-02 0.104D-03-0.243D-02 Coeff-Com: -0.493D-02-0.343D-02 0.571D-01 0.431D-01-0.385D+00-0.150D+00 Coeff-Com: 0.144D+01 Coeff: 0.338D-04-0.112D-03 0.214D-03-0.263D-03 0.173D-03-0.255D-03 Coeff: -0.739D-04 0.683D-03 0.145D-02 0.222D-02 0.104D-03-0.243D-02 Coeff: -0.493D-02-0.343D-02 0.571D-01 0.431D-01-0.385D+00-0.150D+00 Coeff: 0.144D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=3.01D-06 DE=-1.34D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.982073581274904 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.982073581274904 IErMin=20 ErrMin= 6.25D-08 ErrMax= 6.25D-08 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-05 0.127D-04-0.246D-04 0.263D-04 0.305D-04-0.697D-04 Coeff-Com: 0.125D-03-0.136D-03-0.207D-03-0.145D-02 0.179D-02 0.879D-03 Coeff-Com: 0.261D-03-0.173D-03-0.134D-01-0.118D-01 0.984D-01 0.417D-01 Coeff-Com: -0.608D+00 0.149D+01 Coeff: -0.384D-05 0.127D-04-0.246D-04 0.263D-04 0.305D-04-0.697D-04 Coeff: 0.125D-03-0.136D-03-0.207D-03-0.145D-02 0.179D-02 0.879D-03 Coeff: 0.261D-03-0.173D-03-0.134D-01-0.118D-01 0.984D-01 0.417D-01 Coeff: -0.608D+00 0.149D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=4.88D-07 DE=-2.64D-11 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.982073581272175 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.982073581272175 IErMin=20 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 6.00D-14 BMatP= 3.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-06-0.128D-05 0.115D-04-0.468D-04 0.123D-03-0.154D-03 Coeff-Com: 0.162D-03-0.241D-03 0.559D-03-0.512D-03-0.412D-03 0.475D-03 Coeff-Com: 0.131D-03-0.138D-03 0.124D-02-0.411D-02-0.855D-03 0.558D-01 Coeff-Com: -0.541D+00 0.149D+01 Coeff: 0.184D-06-0.128D-05 0.115D-04-0.468D-04 0.123D-03-0.154D-03 Coeff: 0.162D-03-0.241D-03 0.559D-03-0.512D-03-0.412D-03 0.475D-03 Coeff: 0.131D-03-0.138D-03 0.124D-02-0.411D-02-0.855D-03 0.558D-01 Coeff: -0.541D+00 0.149D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.52D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.982073581269674 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.22D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.982073581269674 IErMin=20 ErrMin= 1.22D-08 ErrMax= 1.22D-08 EMaxC= 1.00D-01 BMatC= 9.35D-15 BMatP= 6.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.94D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.94D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.95D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.98D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.03D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.599D-04 0.111D-03-0.265D-03 0.134D-03 0.290D-03-0.103D-03 Coeff-Com: -0.190D-03-0.291D-03-0.618D-03 0.366D-02 0.128D-02-0.210D-01 Coeff-Com: 0.237D+00-0.974D+00 0.175D+01 Coeff: -0.599D-04 0.111D-03-0.265D-03 0.134D-03 0.290D-03-0.103D-03 Coeff: -0.190D-03-0.291D-03-0.618D-03 0.366D-02 0.128D-02-0.210D-01 Coeff: 0.237D+00-0.974D+00 0.175D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=1.15D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=8.78D-09 MaxDP=1.15D-07 DE=-2.50D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.982073581270 A.U. after 23 cycles Convg = 0.8782D-08 -V/T = 1.0068 KE=-1.450609131936D+02 PE=-1.149432767336D+03 EE= 6.174232281190D+02 Leave Link 502 at Tue Nov 17 21:07:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:07:34 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:07:34 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.0966952126 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:07:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.707D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:07:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:07:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.910014922774 Leave Link 401 at Tue Nov 17 21:07:36 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:07:37 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 -0.000607 CU -0.000736 UV -0.000682 TOTAL -230.567027 ITN= 1 MaxIt= 64 E= -230.5650023396 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5675484127 DE=-2.55D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5679046614 DE=-3.56D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5679914903 DE=-8.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5680325523 DE=-4.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5680458424 DE=-1.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5680535563 DE=-7.71D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5680585027 DE=-4.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5680619153 DE=-3.41D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5680642890 DE=-2.37D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5680659466 DE=-1.66D-06 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5680671006 DE=-1.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5680679031 DE=-8.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5680684597 DE=-5.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5680688456 DE=-3.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5680691130 DE=-2.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5680692983 DE=-1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5680694267 DE=-1.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5680695158 DE=-8.91D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5680695776 DE=-6.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5680696206 DE=-4.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.5680696505 DE=-2.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.5680696713 DE=-2.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.5680696858 DE=-1.45D-08 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.5680696959 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.5680697030 DE=-7.08D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5726501525 ( 1) 0.6550685 ( 4) 0.5692727 ( 3)-0.1870594 ( 2) 0.1696664 ( 6)-0.1634896 ( 20) 0.1292211 ( 13)-0.1221290 ( 9)-0.1136693 ( 31)-0.1065949 ( 47)-0.0969973 ( 64) 0.0825460 ( 5)-0.0727514 ( 24) 0.0677879 ( 22) 0.0653475 ( 37) 0.0647005 ( 36) 0.0627347 ( 17) 0.0545598 ( 58) 0.0524818 ( 21)-0.0520851 ( 101)-0.0506996 ( 69)-0.0506817 ( 7)-0.0506288 ( 30)-0.0503997 ( 137)-0.0500142 ( 43)-0.0487669 ( 113) 0.0470999 ( 71)-0.0432334 ( 70)-0.0423178 ( 73) 0.0402996 ( 41) 0.0399265 ( 23) 0.0371454 ( 106) 0.0366746 ( 76) 0.0336335 ( 67) 0.0322424 ( 19)-0.0310401 ( 57)-0.0299027 ( 78)-0.0296538 ( 45) 0.0286630 ( 105)-0.0282609 ( 26) 0.0269089 ( 33) 0.0263536 ( 42)-0.0261088 ( 48)-0.0256571 ( 62)-0.0254097 ( 38)-0.0235249 ( 99)-0.0228523 ( 60)-0.0225623 ( 32)-0.0216302 ( 84) 0.0216301 ( 107)-0.0206392 ( ( 2) EIGENVALUE -230.5680697080 ( 4) 0.6676423 ( 1)-0.5541620 ( 6)-0.1837877 ( 3) 0.1634790 ( 20) 0.1522095 ( 2)-0.1521483 ( 13) 0.1155943 ( 47)-0.1114811 ( 9) 0.1014586 ( 31) 0.0937017 ( 24) 0.0781274 ( 37) 0.0768659 ( 5)-0.0753883 ( 22) 0.0735792 ( 64)-0.0705440 ( 58) 0.0613090 ( 137)-0.0587022 ( 36)-0.0583132 ( 7)-0.0580537 ( 21)-0.0575738 ( 113) 0.0553203 ( 17)-0.0513148 ( 71)-0.0512088 ( 70)-0.0498680 ( 30) 0.0472161 ( 69) 0.0435227 ( 101) 0.0428037 ( 106) 0.0427244 ( 43) 0.0417206 ( 76) 0.0394019 ( 41)-0.0369605 ( 19)-0.0348284 ( 73)-0.0336181 ( 23)-0.0335220 ( 45) 0.0318680 ( 26) 0.0301027 ( 67)-0.0279175 ( 57) 0.0268843 ( 99)-0.0265366 ( 78) 0.0258077 ( 42) 0.0249813 ( 105) 0.0244943 ( 32)-0.0242107 ( 107)-0.0240701 ( 28) 0.0238579 ( 48) 0.0236406 ( 33)-0.0223010 ( 39)-0.0223000 ( 66) 0.0218368 ( 62) 0.0216742 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192723D+01 2 -0.612904D-02 0.133733D+01 3 -0.192388D-03 -0.234512D+00 0.179145D+01 4 -0.794703D-02 0.100935D+01 -0.592174D-01 0.713923D+00 5 -0.473058D-01 -0.538784D-01 0.316510D+00 0.146220D+00 0.146224D+00 6 0.369441D-03 0.972362D-01 0.874702D-02 -0.353261D-02 0.244898D-02 6 6 0.838520D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193084D+01 2 0.612900D-02 0.147776D+01 3 0.192402D-03 0.234512D+00 0.178279D+01 4 0.794701D-02 -0.100935D+01 0.592175D-01 0.584923D+00 5 0.473057D-01 0.538783D-01 -0.316510D+00 -0.146220D+00 0.143413D+00 6 -0.369429D-03 -0.972363D-01 -0.874702D-02 0.353261D-02 -0.244896D-02 6 6 0.802804D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192903D+01 2 -0.209177D-07 0.140754D+01 3 0.677765D-08 0.264527D-07 0.178712D+01 4 -0.687216D-08 0.325906D-07 0.966101D-08 0.649423D+00 5 -0.309868D-07 -0.145790D-07 0.696529D-08 0.213543D-07 0.144819D+00 6 0.604245D-08 -0.116004D-07 0.212193D-08 0.210911D-10 0.114841D-07 6 6 0.820662D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:13:10 2009, MaxMem= 104857600 cpu: 333.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:13:11 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 Tue Nov 17 21:13:11 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= -0.0045804 Derivative Coupling -0.0004971345 0.0004497231 -0.0011887478 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001750643 -0.0000968922 0.0000283122 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0046760636 -0.0087443697 -0.0047371711 -0.0076257069 0.0077548069 -0.0044977841 -0.0149821405 0.0088566629 -0.0141013250 0.0129861400 -0.0466908718 -0.0092717668 0.0006339946 0.0038561254 -0.0024169895 -0.0121992799 0.0043883721 0.0589084224 0.0024414434 0.0051554931 -0.0038322924 0.0351169848 0.0401314720 -0.0243054540 -0.0010165580 -0.0133040914 -0.0042056633 -0.0103567436 -0.0017564305 0.0096204594 Unscaled Gradient Difference -0.0022844326 0.0040003027 0.0032944158 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009418544 0.0010175536 0.0014950490 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0449098805 0.0592385645 0.0694789527 -0.0529908272 -0.0093016608 -0.1032000602 0.0920586455 -0.0518044631 0.0207165664 0.1306561253 -0.0513177979 0.0202468728 0.0090641569 0.0160133521 -0.0042971894 -0.0756150050 -0.0345190290 -0.0909678809 -0.0108256978 -0.0107519780 0.0059323660 -0.0374399264 0.0760815108 0.0698776515 -0.0075467500 -0.0060903563 0.0032839215 0.0007754461 0.0074340014 0.0041393349 Gradient of iOther State -0.0006173130 -0.0031493622 0.0008144450 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001622700 -0.0011330577 0.0000708070 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0266686260 -0.0225387244 -0.0360316298 0.0329322424 -0.0008505893 0.0590347708 -0.0370642462 0.0196679874 0.0002922608 -0.0798146971 0.0676770893 0.0000825926 -0.0056470626 -0.0120194130 0.0041407309 0.0515246782 0.0093649590 -0.0011853582 0.0035666370 0.0015581564 -0.0000962713 -0.0060685514 -0.0704022239 -0.0177326551 0.0058337175 0.0142533931 0.0014731493 0.0085236992 -0.0024282148 -0.0108628419 Gradient of iVec State. -0.0029017457 0.0008509404 0.0041088608 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0007795844 -0.0001155041 0.0015658560 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0182412545 0.0366998401 0.0334473229 -0.0200585848 -0.0101522501 -0.0441652894 0.0549943993 -0.0321364757 0.0210088271 0.0508414283 0.0163592914 0.0203294653 0.0034170944 0.0039939391 -0.0001564585 -0.0240903268 -0.0251540700 -0.0921532391 -0.0072590608 -0.0091938216 0.0058360947 -0.0435084778 0.0056792869 0.0521449964 -0.0017130325 0.0081630369 0.0047570708 0.0092991453 0.0050057866 -0.0067235071 The angle between DerCp and UGrDif has cos=-0.085 and it is: 1.656 rad or : 94.88 degrees. The length**2 of DerCp is:0.0107 and GrDif is:0.0837 But the length of DerCp is:0.1036 and GrDif is:0.2893 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1036) and UGrDif(L=0.2893) is 94.88 degs Angle of Force (L=0.1669) and UGrDif(L=0.2893) is 30.68 degs Angle of Force (L=0.1669) and DerCp (L=0.1036) is 125.33 degs Projected Gradient of iVec State. -0.0022329794 -0.0006650142 0.0015826800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001924146 -0.0006742714 0.0008847520 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0009166828 0.0016267808 -0.0031659170 -0.0013444389 0.0005849343 0.0007654585 -0.0006519525 -0.0004735396 -0.0003069509 -0.0000672677 0.0022704934 0.0031928894 -0.0003333899 -0.0003896500 -0.0001128623 0.0015337546 -0.0052960401 -0.0010221501 -0.0001583363 0.0000963997 -0.0000992499 0.0029083632 0.0027265056 -0.0006927210 0.0010090931 0.0001291528 -0.0002365972 0.0004462511 0.0000642488 -0.0007893315 Projected Ivec Gradient: RMS= 0.00087 MAX= 0.00530 Leave Link 1003 at Tue Nov 17 21:14:32 2009, MaxMem= 104857600 cpu: 80.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.092153239 RMS 0.015232971 Leave Link 716 at Tue Nov 17 21:14:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:14:33 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.529488426 ECS= 2.222492268 EG= 0.229528966 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.981509660 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 120.2659314950 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:14:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:14:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:14:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:14:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.215009714658791 DIIS: error= 4.79D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.215009714658791 IErMin= 1 ErrMin= 4.79D-03 ErrMax= 4.79D-03 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 7.88D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.93D-03 MaxDP=9.70D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211838446209413 Delta-E= -0.003171268449 Rises=F Damp=F DIIS: error= 2.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211838446209413 IErMin= 2 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 7.88D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: -0.623D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.161D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=8.34D-03 DE=-3.17D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.210956749899992 Delta-E= -0.000881696309 Rises=F Damp=F DIIS: error= 3.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210956749899992 IErMin= 3 ErrMin= 3.60D-04 ErrMax= 3.60D-04 EMaxC= 1.00D-01 BMatC= 6.16D-06 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.279D+00-0.856D+00 0.158D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.853D+00 0.157D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=2.46D-03 DE=-8.82D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.210907054273392 Delta-E= -0.000049695627 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.210907054273392 IErMin= 4 ErrMin= 5.78D-05 ErrMax= 5.78D-05 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 6.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D+00 0.462D+00-0.986D+00 0.167D+01 Coeff: -0.146D+00 0.462D+00-0.986D+00 0.167D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=7.05D-04 DE=-4.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.210903982617836 Delta-E= -0.000003071656 Rises=F Damp=F DIIS: error= 2.74D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.210903982617836 IErMin= 5 ErrMin= 2.74D-05 ErrMax= 2.74D-05 EMaxC= 1.00D-01 BMatC= 3.19D-08 BMatP= 3.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-01-0.200D+00 0.438D+00-0.873D+00 0.157D+01 Coeff: 0.629D-01-0.200D+00 0.438D+00-0.873D+00 0.157D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=2.66D-04 DE=-3.07D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.210903477585390 Delta-E= -0.000000505032 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.210903477585390 IErMin= 6 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 3.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-01 0.901D-01-0.204D+00 0.465D+00-0.139D+01 0.207D+01 Coeff: -0.282D-01 0.901D-01-0.204D+00 0.465D+00-0.139D+01 0.207D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=2.83D-04 DE=-5.05D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.210903126301105 Delta-E= -0.000000351284 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.210903126301105 IErMin= 7 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01-0.798D-01 0.179D+00-0.406D+00 0.135D+01-0.275D+01 Coeff-Com: 0.269D+01 Coeff: 0.250D-01-0.798D-01 0.179D+00-0.406D+00 0.135D+01-0.275D+01 Coeff: 0.269D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=3.30D-04 DE=-3.51D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.210902858918161 Delta-E= -0.000000267383 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.210902858918161 IErMin= 8 ErrMin= 5.75D-06 ErrMax= 5.75D-06 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-02-0.878D-02 0.177D-01-0.176D-01-0.165D+00 0.944D+00 Coeff-Com: -0.216D+01 0.239D+01 Coeff: 0.285D-02-0.878D-02 0.177D-01-0.176D-01-0.165D+00 0.944D+00 Coeff: -0.216D+01 0.239D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.87D-05 MaxDP=2.97D-04 DE=-2.67D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.210902731220841 Delta-E= -0.000000127697 Rises=F Damp=F DIIS: error= 2.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.210902731220841 IErMin= 9 ErrMin= 2.73D-06 ErrMax= 2.73D-06 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.533D-02 0.107D-01-0.194D-01 0.504D-01-0.235D+00 Coeff-Com: 0.656D+00-0.118D+01 0.172D+01 Coeff: 0.175D-02-0.533D-02 0.107D-01-0.194D-01 0.504D-01-0.235D+00 Coeff: 0.656D+00-0.118D+01 0.172D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=1.16D-04 DE=-1.28D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.210902711705487 Delta-E= -0.000000019515 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.210902711705487 IErMin=10 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 6.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-03 0.994D-03-0.200D-02 0.414D-02-0.126D-01 0.753D-01 Coeff-Com: -0.217D+00 0.347D+00-0.749D+00 0.155D+01 Coeff: -0.339D-03 0.994D-03-0.200D-02 0.414D-02-0.126D-01 0.753D-01 Coeff: -0.217D+00 0.347D+00-0.749D+00 0.155D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=4.05D-05 DE=-1.95D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.210902709477026 Delta-E= -0.000000002228 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.210902709477026 IErMin=11 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.586D-03-0.133D-02 0.228D-02-0.315D-02-0.140D-01 Coeff-Com: 0.648D-01-0.108D+00 0.192D+00-0.556D+00 0.142D+01 Coeff: -0.175D-03 0.586D-03-0.133D-02 0.228D-02-0.315D-02-0.140D-01 Coeff: 0.648D-01-0.108D+00 0.192D+00-0.556D+00 0.142D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=7.92D-06 DE=-2.23D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.210902709353249 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.210902709353249 IErMin=12 ErrMin= 7.96D-08 ErrMax= 7.96D-08 EMaxC= 1.00D-01 BMatC= 8.07D-13 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-04-0.316D-03 0.651D-03-0.963D-03 0.147D-02 0.225D-02 Coeff-Com: -0.149D-01 0.291D-01-0.580D-01 0.164D+00-0.566D+00 0.144D+01 Coeff: 0.986D-04-0.316D-03 0.651D-03-0.963D-03 0.147D-02 0.225D-02 Coeff: -0.149D-01 0.291D-01-0.580D-01 0.164D+00-0.566D+00 0.144D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=1.28D-06 DE=-1.24D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.210902709345646 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.210902709345646 IErMin=13 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 7.64D-14 BMatP= 8.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-04 0.135D-03-0.278D-03 0.440D-03-0.966D-03 0.491D-03 Coeff-Com: 0.315D-02-0.845D-02 0.181D-01-0.543D-01 0.202D+00-0.705D+00 Coeff-Com: 0.154D+01 Coeff: -0.423D-04 0.135D-03-0.278D-03 0.440D-03-0.966D-03 0.491D-03 Coeff: 0.315D-02-0.845D-02 0.181D-01-0.543D-01 0.202D+00-0.705D+00 Coeff: 0.154D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=4.76D-07 DE=-7.60D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.210902709344651 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.76D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.210902709344651 IErMin=14 ErrMin= 7.76D-09 ErrMax= 7.76D-09 EMaxC= 1.00D-01 BMatC= 7.45D-15 BMatP= 7.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-04-0.487D-04 0.986D-04-0.146D-03 0.385D-03-0.413D-03 Coeff-Com: -0.740D-03 0.316D-02-0.776D-02 0.243D-01-0.931D-01 0.339D+00 Coeff-Com: -0.955D+00 0.169D+01 Coeff: 0.153D-04-0.487D-04 0.986D-04-0.146D-03 0.385D-03-0.413D-03 Coeff: -0.740D-03 0.316D-02-0.776D-02 0.243D-01-0.931D-01 0.339D+00 Coeff: -0.955D+00 0.169D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.10D-07 DE=-9.95D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.210902709344651 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= 0.210902709344651 IErMin=15 ErrMin= 2.05D-09 ErrMax= 2.05D-09 EMaxC= 1.00D-01 BMatC= 5.79D-16 BMatP= 7.45D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-05 0.217D-04-0.442D-04 0.717D-04-0.210D-03 0.336D-03 Coeff-Com: -0.381D-04-0.897D-03 0.254D-02-0.857D-02 0.355D-01-0.133D+00 Coeff-Com: 0.407D+00-0.930D+00 0.163D+01 Coeff: -0.681D-05 0.217D-04-0.442D-04 0.717D-04-0.210D-03 0.336D-03 Coeff: -0.381D-04-0.897D-03 0.254D-02-0.857D-02 0.355D-01-0.133D+00 Coeff: 0.407D+00-0.930D+00 0.163D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=3.27D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 16 Pass 2 IDiag 1: RMSDP=5.75D-09 MaxDP=3.27D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.210902709345 A.U. after 16 cycles Convg = 0.5752D-08 -V/T = 1.0043 KE=-4.946641907955D+01 PE=-1.701761976942D+02 EE= 9.958758798804D+01 Leave Link 502 at Tue Nov 17 21:14:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:14:35 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.210902709345 ONIOM: gridpoint 2 method: high system: model energy: -230.568069707958 ONIOM: gridpoint 3 method: low system: real energy: 0.982073581270 ONIOM: extrapolated energy = -229.796898836033 ONIOM: Conical intersection vectors. ONIOM: Do not include low level method. ONIOM: Include high level method. ONIOM: calculating first derivatives. ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1037) and UGrDif(L=0.2901) is 94.89 degs Angle of Force (L=0.1675) and UGrDif(L=0.2901) is 30.69 degs Angle of Force (L=0.1675) and DerCp (L=0.1037) is 125.38 degs Conical Intersection: SCoef= 0.03158199 EDif= -0.00458044 (' Scaled Projected Gradient of iVec State. ') -0.0016691990 -0.0003900347 0.0012169947 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001600895 -0.0004653881 0.0006742519 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0023933308 0.0032646606 -0.0007603344 -0.0030220680 0.0003220646 -0.0024657474 0.0021643865 -0.0020569074 0.0002895297 0.0040489382 0.0005091957 0.0037915235 -0.0000487594 0.0001227085 -0.0002551587 -0.0008647110 -0.0063563503 -0.0036518063 -0.0004871631 -0.0002206956 0.0000722726 0.0012271720 0.0050878323 0.0018642817 0.0007704131 -0.0001068618 -0.0001488945 0.0004344110 0.0002897762 -0.0006269130 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:14:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001669199 0.000390035 -0.001216995 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 0.000160089 0.000465388 -0.000674252 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.002393331 -0.003264661 0.000760334 32 6 0.003022068 -0.000322065 0.002465747 33 6 -0.002164387 0.002056907 -0.000289530 34 6 -0.004048938 -0.000509196 -0.003791523 35 1 0.000048759 -0.000122709 0.000255159 36 6 0.000864711 0.006356350 0.003651806 37 1 0.000487163 0.000220696 -0.000072273 38 6 -0.001227172 -0.005087832 -0.001864282 39 1 -0.000770413 0.000106862 0.000148894 40 1 -0.000434411 -0.000289776 0.000626913 ------------------------------------------------------------------- Cartesian Forces: Max 0.006356350 RMS 0.001170633 Leave Link 716 at Tue Nov 17 21:14:36 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006373117 RMS 0.000633246 Search for a local minimum. Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- 0.00182 0.00495 0.00523 0.00542 0.00559 Eigenvalues --- 0.00783 0.00876 0.01082 0.01243 0.01541 Eigenvalues --- 0.01788 0.01841 0.02007 0.02135 0.02225 Eigenvalues --- 0.02550 0.02895 0.03171 0.03514 0.03569 Eigenvalues --- 0.03604 0.03662 0.03836 0.04274 0.04521 Eigenvalues --- 0.04627 0.04773 0.04937 0.04942 0.04972 Eigenvalues --- 0.05017 0.05132 0.05297 0.05520 0.06349 Eigenvalues --- 0.06838 0.07816 0.07971 0.07995 0.08177 Eigenvalues --- 0.08236 0.08365 0.08426 0.08620 0.08640 Eigenvalues --- 0.08662 0.08770 0.09795 0.10250 0.10411 Eigenvalues --- 0.12024 0.12178 0.12245 0.12374 0.12421 Eigenvalues --- 0.12492 0.12926 0.14100 0.14403 0.15936 Eigenvalues --- 0.15959 0.16034 0.16114 0.16393 0.17428 Eigenvalues --- 0.18213 0.19977 0.21422 0.21844 0.21902 Eigenvalues --- 0.21941 0.22039 0.23422 0.23627 0.29252 Eigenvalues --- 0.29917 0.30157 0.30221 0.30435 0.30591 Eigenvalues --- 0.30631 0.30675 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 0.34879 0.36126 Eigenvalues --- 0.36483 0.36490 0.36494 0.37124 0.40038 Eigenvalues --- 0.42479 0.45004 1.25907 1.670201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 78.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01217376 RMS(Int)= 0.00006196 Iteration 2 RMS(Cart)= 0.00010481 RMS(Int)= 0.00002681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 R2 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 R3 2.87336 0.00004 0.00000 0.00067 0.00069 2.87405 R4 2.80928 -0.00070 0.00000 0.00072 0.00074 2.81002 R5 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 R6 2.12097 0.00000 0.00000 0.00000 0.00000 2.12097 R7 2.87250 -0.00005 0.00000 -0.00060 -0.00062 2.87188 R8 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 R9 2.11908 0.00000 0.00000 0.00000 0.00000 2.11909 R10 2.87126 -0.00001 0.00000 -0.00019 -0.00019 2.87107 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11995 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87255 -0.00006 0.00000 -0.00073 -0.00075 2.87180 R14 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 R16 2.89087 -0.00005 0.00000 -0.00051 -0.00052 2.89034 R17 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 R18 2.11993 0.00000 0.00000 0.00000 0.00000 2.11993 R19 2.88242 -0.00005 0.00000 -0.00087 -0.00089 2.88153 R20 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87877 -0.00005 0.00000 -0.00030 -0.00031 2.87846 R23 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 R25 2.88752 -0.00005 0.00000 -0.00083 -0.00085 2.88667 R26 2.12052 0.00000 0.00000 0.00000 0.00000 2.12052 R27 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 R28 2.88029 0.00002 0.00000 0.00047 0.00047 2.88076 R29 2.12474 0.00000 0.00000 0.00000 0.00000 2.12475 R30 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 R31 2.80586 -0.00035 0.00000 -0.00092 -0.00089 2.80497 R32 2.63670 0.00043 0.00000 -0.00020 -0.00022 2.63648 R33 2.62930 0.00364 0.00000 0.00086 0.00083 2.63013 R34 2.75888 0.00446 0.00000 0.00158 0.00161 2.76049 R35 2.02927 -0.00001 0.00000 0.00003 0.00003 2.02930 R36 2.76981 0.00005 0.00000 -0.00091 -0.00090 2.76891 R37 2.02925 0.00004 0.00000 0.00005 0.00005 2.02930 R38 2.74852 -0.00100 0.00000 0.00387 0.00390 2.75242 R39 2.03644 -0.00018 0.00000 -0.00048 -0.00048 2.03597 R40 2.73126 0.00637 0.00000 0.00257 0.00260 2.73386 R41 2.03637 -0.00019 0.00000 -0.00031 -0.00031 2.03606 A1 1.88894 0.00006 0.00000 -0.00160 -0.00160 1.88734 A2 1.87205 -0.00011 0.00000 -0.00139 -0.00141 1.87064 A3 1.92711 -0.00019 0.00000 -0.00216 -0.00221 1.92490 A4 2.05280 -0.00011 0.00000 -0.00233 -0.00235 2.05045 A5 1.62896 -0.00015 0.00000 -0.00117 -0.00117 1.62779 A6 2.08015 0.00048 0.00000 0.00803 0.00809 2.08824 A7 1.83308 -0.00005 0.00000 0.00117 0.00119 1.83427 A8 1.97315 -0.00016 0.00000 -0.00252 -0.00254 1.97062 A9 1.91982 0.00034 0.00000 0.00362 0.00362 1.92343 A10 1.87509 0.00005 0.00000 -0.00080 -0.00080 1.87429 A11 1.85518 -0.00010 0.00000 -0.00099 -0.00102 1.85417 A12 1.99555 -0.00009 0.00000 -0.00041 -0.00039 1.99516 A13 1.89941 0.00001 0.00000 0.00159 0.00160 1.90101 A14 1.92294 -0.00004 0.00000 -0.00004 -0.00002 1.92292 A15 1.92603 0.00006 0.00000 -0.00268 -0.00274 1.92329 A16 1.88757 0.00001 0.00000 -0.00017 -0.00018 1.88739 A17 1.87308 0.00002 0.00000 0.00274 0.00277 1.87585 A18 1.95303 -0.00005 0.00000 -0.00122 -0.00123 1.95180 A19 1.88696 0.00006 0.00000 -0.00013 -0.00012 1.88684 A20 1.91563 0.00003 0.00000 -0.00091 -0.00092 1.91471 A21 1.98538 -0.00015 0.00000 0.00163 0.00165 1.98703 A22 1.85288 -0.00002 0.00000 0.00036 0.00036 1.85324 A23 1.91487 0.00007 0.00000 -0.00039 -0.00041 1.91446 A24 1.90346 0.00002 0.00000 -0.00063 -0.00063 1.90283 A25 1.86909 -0.00004 0.00000 0.00132 0.00135 1.87044 A26 1.94106 -0.00007 0.00000 -0.00002 -0.00002 1.94104 A27 1.98960 0.00018 0.00000 -0.00265 -0.00270 1.98691 A28 1.85617 0.00003 0.00000 0.00028 0.00027 1.85645 A29 1.89722 -0.00007 0.00000 0.00064 0.00064 1.89786 A30 1.90517 -0.00004 0.00000 0.00065 0.00068 1.90585 A31 1.88556 -0.00004 0.00000 0.00078 0.00078 1.88634 A32 1.91697 0.00006 0.00000 -0.00093 -0.00092 1.91604 A33 1.98627 -0.00003 0.00000 -0.00005 -0.00006 1.98620 A34 1.84524 -0.00001 0.00000 0.00056 0.00055 1.84579 A35 1.87694 0.00002 0.00000 0.00080 0.00081 1.87776 A36 1.94595 -0.00001 0.00000 -0.00099 -0.00100 1.94495 A37 1.91032 -0.00001 0.00000 0.00037 0.00036 1.91068 A38 1.88742 0.00001 0.00000 0.00028 0.00029 1.88771 A39 2.00487 0.00000 0.00000 -0.00130 -0.00131 2.00357 A40 1.86552 0.00000 0.00000 0.00009 0.00009 1.86560 A41 1.89483 0.00005 0.00000 -0.00008 -0.00007 1.89476 A42 1.89599 -0.00005 0.00000 0.00073 0.00073 1.89672 A43 1.93827 -0.00006 0.00000 -0.00063 -0.00063 1.93763 A44 1.87789 0.00009 0.00000 0.00106 0.00108 1.87897 A45 1.94603 -0.00004 0.00000 -0.00081 -0.00084 1.94518 A46 1.86977 -0.00001 0.00000 0.00007 0.00006 1.86983 A47 1.92246 0.00002 0.00000 -0.00051 -0.00049 1.92196 A48 1.90708 0.00000 0.00000 0.00093 0.00093 1.90801 A49 1.85066 -0.00007 0.00000 -0.00050 -0.00051 1.85015 A50 1.99168 -0.00002 0.00000 -0.00074 -0.00072 1.99096 A51 1.92984 0.00017 0.00000 0.00318 0.00317 1.93301 A52 1.87094 0.00002 0.00000 -0.00077 -0.00078 1.87016 A53 1.83894 0.00004 0.00000 0.00012 0.00013 1.83907 A54 1.96997 -0.00013 0.00000 -0.00135 -0.00136 1.96861 A55 1.94853 -0.00003 0.00000 -0.00089 -0.00091 1.94763 A56 1.90473 -0.00016 0.00000 -0.00118 -0.00119 1.90353 A57 1.82893 0.00034 0.00000 0.00537 0.00541 1.83434 A58 1.87995 0.00005 0.00000 -0.00139 -0.00139 1.87856 A59 2.00572 -0.00008 0.00000 -0.00044 -0.00045 2.00527 A60 1.89378 -0.00012 0.00000 -0.00147 -0.00150 1.89229 A61 2.15658 -0.00021 0.00000 -0.00090 -0.00087 2.15571 A62 2.15236 -0.00003 0.00000 0.00107 0.00103 2.15339 A63 1.97378 0.00024 0.00000 -0.00054 -0.00060 1.97318 A64 2.01682 0.00053 0.00000 -0.00017 -0.00015 2.01667 A65 2.15992 -0.00050 0.00000 -0.00147 -0.00148 2.15844 A66 2.10404 -0.00002 0.00000 0.00149 0.00148 2.10552 A67 2.01505 0.00024 0.00000 0.00089 0.00092 2.01597 A68 2.16196 -0.00039 0.00000 -0.00180 -0.00182 2.16014 A69 2.10465 0.00014 0.00000 0.00065 0.00063 2.10528 A70 2.10427 -0.00061 0.00000 0.00036 0.00039 2.10466 A71 2.07780 0.00112 0.00000 0.00147 0.00145 2.07925 A72 2.09731 -0.00048 0.00000 -0.00243 -0.00245 2.09486 A73 2.09907 -0.00084 0.00000 0.00110 0.00114 2.10021 A74 2.08366 0.00040 0.00000 -0.00111 -0.00116 2.08250 A75 2.09673 0.00049 0.00000 -0.00086 -0.00091 2.09582 A76 2.12847 -0.00182 0.00000 -0.01857 -0.01867 2.10981 A77 2.10796 0.00001 0.00000 -0.00770 -0.00790 2.10006 A78 1.45683 0.00113 0.00000 -0.00154 -0.00165 1.45518 D1 2.40693 -0.00007 0.00000 -0.00512 -0.00513 2.40180 D2 0.36779 -0.00003 0.00000 -0.00357 -0.00358 0.36421 D3 -1.88646 -0.00006 0.00000 -0.00401 -0.00403 -1.89049 D4 0.27491 0.00002 0.00000 -0.00025 -0.00025 0.27467 D5 -1.76423 0.00007 0.00000 0.00130 0.00130 -1.76293 D6 2.26471 0.00003 0.00000 0.00086 0.00085 2.26556 D7 -1.67203 -0.00006 0.00000 -0.00303 -0.00306 -1.67508 D8 2.57202 -0.00002 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0.00614 0.00613 -1.15217 D27 2.98699 0.00009 0.00000 0.00650 0.00648 2.99348 D28 -1.21164 -0.00001 0.00000 0.00397 0.00397 -1.20768 D29 3.05770 -0.00003 0.00000 0.00410 0.00410 3.06180 D30 0.91981 0.00003 0.00000 0.00446 0.00445 0.92426 D31 3.00347 0.00000 0.00000 0.00316 0.00315 3.00662 D32 0.98963 -0.00002 0.00000 0.00329 0.00328 0.99291 D33 -1.14826 0.00004 0.00000 0.00365 0.00363 -1.14463 D34 1.53482 -0.00005 0.00000 0.00298 0.00297 1.53779 D35 -0.48633 -0.00002 0.00000 0.00189 0.00187 -0.48446 D36 -2.64926 -0.00005 0.00000 0.00306 0.00305 -2.64621 D37 -2.63241 -0.00002 0.00000 0.00365 0.00365 -2.62877 D38 1.62962 0.00001 0.00000 0.00255 0.00255 1.63217 D39 -0.53331 -0.00003 0.00000 0.00373 0.00373 -0.52958 D40 -0.60975 0.00000 0.00000 0.00349 0.00349 -0.60626 D41 -2.63090 0.00003 0.00000 0.00240 0.00239 -2.62851 D42 1.48935 0.00000 0.00000 0.00358 0.00357 1.49293 D43 -2.51045 -0.00002 0.00000 -0.00288 -0.00289 -2.51334 D44 -0.50573 -0.00002 0.00000 -0.00228 -0.00230 -0.50803 D45 1.68977 0.00000 0.00000 -0.00439 -0.00442 1.68536 D46 -0.42719 0.00000 0.00000 -0.00245 -0.00246 -0.42965 D47 1.57752 0.00000 0.00000 -0.00185 -0.00186 1.57566 D48 -2.51016 0.00002 0.00000 -0.00396 -0.00398 -2.51414 D49 1.59059 -0.00003 0.00000 -0.00141 -0.00141 1.58918 D50 -2.68788 -0.00003 0.00000 -0.00082 -0.00081 -2.68870 D51 -0.49237 -0.00001 0.00000 -0.00292 -0.00293 -0.49531 D52 -0.55410 -0.00006 0.00000 0.00748 0.00748 -0.54662 D53 1.47218 -0.00006 0.00000 0.00794 0.00794 1.48012 D54 -2.69048 -0.00012 0.00000 0.00822 0.00822 -2.68226 D55 -2.64195 0.00000 0.00000 0.00599 0.00598 -2.63597 D56 -0.61567 0.00000 0.00000 0.00644 0.00644 -0.60923 D57 1.50485 -0.00007 0.00000 0.00672 0.00672 1.51157 D58 1.62600 0.00000 0.00000 0.00538 0.00538 1.63138 D59 -2.63091 0.00000 0.00000 0.00584 0.00584 -2.62507 D60 -0.51038 -0.00007 0.00000 0.00612 0.00612 -0.50427 D61 -1.03518 0.00000 0.00000 0.00379 0.00377 -1.03141 D62 1.00594 0.00001 0.00000 0.00414 0.00414 1.01007 D63 3.09684 0.00004 0.00000 0.00549 0.00547 3.10231 D64 3.10329 -0.00003 0.00000 0.00427 0.00426 3.10755 D65 -1.13878 -0.00002 0.00000 0.00463 0.00463 -1.13415 D66 0.95213 0.00001 0.00000 0.00597 0.00596 0.95809 D67 1.08067 -0.00003 0.00000 0.00381 0.00381 1.08447 D68 3.12179 -0.00002 0.00000 0.00417 0.00417 3.12596 D69 -1.07049 0.00001 0.00000 0.00551 0.00550 -1.06499 D70 0.75958 -0.00008 0.00000 -0.00458 -0.00459 0.75498 D71 2.81478 -0.00010 0.00000 -0.00627 -0.00628 2.80850 D72 -1.22526 -0.00016 0.00000 -0.00598 -0.00599 -1.23125 D73 -1.40056 0.00001 0.00000 -0.00283 -0.00283 -1.40339 D74 0.65465 -0.00002 0.00000 -0.00452 -0.00452 0.65012 D75 2.89779 -0.00008 0.00000 -0.00423 -0.00423 2.89355 D76 2.83315 0.00001 0.00000 -0.00317 -0.00318 2.82998 D77 -1.39483 -0.00002 0.00000 -0.00486 -0.00486 -1.39969 D78 0.84831 -0.00008 0.00000 -0.00457 -0.00458 0.84374 D79 2.32060 0.00004 0.00000 0.00189 0.00189 2.32249 D80 -1.88644 -0.00003 0.00000 -0.00114 -0.00115 -1.88759 D81 0.13891 -0.00007 0.00000 -0.00062 -0.00064 0.13827 D82 0.32834 0.00002 0.00000 0.00092 0.00092 0.32926 D83 2.40449 -0.00004 0.00000 -0.00212 -0.00212 2.40237 D84 -1.85334 -0.00008 0.00000 -0.00160 -0.00161 -1.85496 D85 -1.70774 0.00004 0.00000 0.00248 0.00248 -1.70526 D86 0.36841 -0.00002 0.00000 -0.00056 -0.00056 0.36785 D87 2.39377 -0.00007 0.00000 -0.00004 -0.00006 2.39371 D88 1.11972 0.00009 0.00000 -0.00177 -0.00178 1.11794 D89 -1.98700 0.00021 0.00000 0.01214 0.01215 -1.97485 D90 -1.02542 -0.00007 0.00000 -0.00427 -0.00428 -1.02970 D91 2.15106 0.00006 0.00000 0.00965 0.00964 2.16070 D92 -3.13056 0.00001 0.00000 -0.00110 -0.00110 -3.13166 D93 0.04591 0.00014 0.00000 0.01282 0.01282 0.05874 D94 3.05132 -0.00012 0.00000 0.01020 0.01018 3.06150 D95 -0.16465 0.00010 0.00000 0.00797 0.00796 -0.15670 D96 -0.12196 -0.00024 0.00000 -0.00241 -0.00242 -0.12438 D97 2.94526 -0.00002 0.00000 -0.00464 -0.00465 2.94061 D98 -3.06009 -0.00064 0.00000 -0.00912 -0.00911 -3.06920 D99 0.14070 -0.00052 0.00000 -0.00416 -0.00415 0.13654 D100 0.11310 -0.00052 0.00000 0.00349 0.00352 0.11662 D101 -2.96930 -0.00040 0.00000 0.00845 0.00847 -2.96083 D102 -0.71798 0.00024 0.00000 0.00027 0.00023 -0.71775 D103 2.51710 -0.00010 0.00000 0.00765 0.00766 2.52477 D104 2.49542 0.00006 0.00000 0.00255 0.00251 2.49794 D105 -0.55268 -0.00028 0.00000 0.00994 0.00995 -0.54273 D106 0.74460 -0.00108 0.00000 -0.00207 -0.00203 0.74257 D107 -2.48951 -0.00038 0.00000 -0.01298 -0.01297 -2.50248 D108 -2.45408 -0.00120 0.00000 -0.00694 -0.00691 -2.46099 D109 0.59499 -0.00051 0.00000 -0.01785 -0.01785 0.57714 D110 -2.90136 -0.00044 0.00000 -0.01526 -0.01520 -2.91655 D111 1.24579 -0.00074 0.00000 -0.00012 -0.00010 1.24569 D112 0.14570 -0.00001 0.00000 -0.02252 -0.02249 0.12321 D113 -1.99033 -0.00031 0.00000 -0.00738 -0.00739 -1.99773 D114 2.87127 0.00170 0.00000 0.02606 0.02604 2.89730 D115 -1.25658 0.00026 0.00000 0.00097 0.00094 -1.25564 D116 -0.17711 0.00101 0.00000 0.03707 0.03707 -0.14004 D117 1.97823 -0.00044 0.00000 0.01197 0.01197 1.99020 Item Value Threshold Converged? Maximum Force 0.006373 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.044155 0.001800 NO RMS Displacement 0.012203 0.001200 NO Predicted change in Energy=-8.939969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:14:37 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 -0.561767 2.017418 1.863072 2 1 0 -1.219505 1.136894 2.097871 3 1 0 -0.955461 2.908660 2.425954 4 6 0 -0.478627 2.124744 0.348264 5 1 0 -0.571282 3.221232 0.127391 6 1 0 -1.325300 1.604725 -0.173684 7 6 0 0.902071 1.709678 -0.132342 8 1 0 1.228483 0.800698 0.439570 9 1 0 0.868797 1.443740 -1.221215 10 6 0 1.908900 2.812020 0.149483 11 1 0 1.790858 3.127256 1.222619 12 1 0 1.664791 3.714734 -0.470216 13 6 0 3.350811 2.408230 -0.109946 14 1 0 3.566808 2.626623 -1.188595 15 1 0 3.493317 1.303413 0.023610 16 6 0 4.367163 3.154686 0.755623 17 1 0 5.285737 3.333477 0.137779 18 1 0 3.971186 4.171955 1.014171 19 6 0 4.793073 2.388742 2.003448 20 1 0 3.939673 1.748870 2.360154 21 1 0 5.625663 1.692777 1.719248 22 6 0 5.260908 3.262046 3.160452 23 1 0 6.137310 3.894001 2.858785 24 1 0 4.422447 3.961634 3.419609 25 6 0 5.615690 2.422375 4.386225 26 1 0 6.196968 1.543115 4.001268 27 1 0 6.269264 2.951307 5.130023 28 6 0 4.360417 1.831600 5.018025 29 1 0 4.487736 0.738144 5.246813 30 1 0 4.153763 2.360679 5.988124 31 6 0 3.264161 2.147764 4.068561 32 6 0 3.200831 1.643126 2.769404 33 6 0 2.223289 3.022996 4.364660 34 6 0 1.993647 1.982263 2.020006 35 1 0 4.001122 1.101003 2.301627 36 6 0 1.183510 3.136915 3.338590 37 1 0 2.188467 3.631662 5.248679 38 6 0 0.688409 1.955730 2.665831 39 1 0 2.067206 2.161342 0.960155 40 1 0 0.723299 4.094203 3.157833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123865 0.000000 3 H 1.125230 1.821129 0.000000 4 C 1.520879 2.141465 2.271275 0.000000 5 H 2.112308 2.940654 2.351315 1.122344 0.000000 6 H 2.213972 2.321642 2.931748 1.122366 1.808946 7 C 2.493833 3.130977 3.381251 1.519733 2.126740 8 H 2.590707 2.975842 3.627511 2.162328 3.032424 9 H 3.447963 3.933382 4.333099 2.177747 2.655569 10 C 3.109980 4.048355 3.660085 2.492418 2.513810 11 H 2.678949 3.713474 3.006338 2.630606 2.605390 12 H 3.644541 4.643220 3.987891 2.791454 2.366580 13 C 4.399296 5.232451 5.022470 3.867159 4.012495 14 H 5.170003 5.994075 5.796156 4.356531 4.382826 15 H 4.509671 5.151793 5.304687 4.068946 4.495527 16 C 5.178240 6.089661 5.583982 4.970754 4.978688 17 H 6.237143 7.140386 6.660989 5.893491 5.858103 18 H 5.090219 6.109769 5.278343 4.943211 4.724856 19 C 5.369534 6.142241 5.787440 5.531740 5.743599 20 H 4.536758 5.201963 5.031081 4.869328 5.244215 21 H 6.197610 6.878130 6.729710 6.271247 6.578169 22 C 6.093919 6.902254 6.269579 6.491851 6.573855 23 H 7.027848 7.893248 7.173956 7.294081 7.274499 24 H 5.571820 6.446532 5.569381 6.068596 6.026958 25 C 6.685154 7.321811 6.874531 7.316722 7.553440 26 H 7.104741 7.667594 7.450072 7.631926 7.976979 27 H 7.629425 8.280562 7.714303 8.311586 8.478930 28 C 5.849458 6.336043 6.011444 6.731192 7.083151 29 H 6.211581 6.530501 6.503598 7.112187 7.613663 30 H 6.274561 6.745645 6.252480 7.302241 7.577255 31 C 4.418020 5.000874 4.591551 5.277272 5.603193 32 C 3.888274 4.499621 4.358244 4.430833 4.868211 33 C 3.876296 4.533050 3.725065 4.923276 5.079701 34 C 2.560470 3.323411 3.117730 2.987835 3.419926 35 H 4.674624 5.224725 5.277385 4.993178 5.489039 36 C 2.544881 3.363621 2.336707 3.567806 3.660355 37 H 4.651012 5.269320 4.286583 5.779123 5.832003 38 C 1.487000 2.152489 1.915183 2.600319 3.103545 39 H 2.783428 3.625791 3.441448 2.618590 2.962850 40 H 2.764207 3.693735 2.181604 3.635529 3.409046 6 7 8 9 10 6 H 0.000000 7 C 2.230226 0.000000 8 H 2.746698 1.122442 0.000000 9 H 2.436658 1.121372 1.816889 0.000000 10 C 3.467283 1.519305 2.143020 2.198367 0.000000 11 H 3.738744 2.152996 2.518393 3.107531 1.124690 12 H 3.671610 2.171670 3.083777 2.520916 1.121832 13 C 4.745072 2.546528 2.718530 2.885403 1.519690 14 H 5.099710 3.009532 3.384182 2.946105 2.138570 15 H 4.832058 2.627533 2.356951 2.908158 2.191373 16 C 5.972448 3.857900 3.936047 4.367355 2.554972 17 H 6.840425 4.682544 4.792428 4.992728 3.416882 18 H 6.004535 4.098386 4.383829 4.697331 2.617276 19 C 6.541336 4.490281 4.204034 5.166374 3.454679 20 H 5.844746 3.929517 3.455174 4.727535 3.184556 21 H 7.204640 5.073558 4.665680 5.597867 4.187027 22 C 7.565800 5.679068 5.451779 6.464974 4.528181 23 H 8.374200 6.412944 6.286312 7.099818 5.137164 24 H 7.176586 5.484589 5.391990 6.364391 4.281736 25 C 8.344979 6.568379 6.119927 7.411755 5.642881 26 H 8.603403 6.719406 6.158142 7.461475 5.902025 27 H 9.360556 7.618458 7.213525 8.472074 6.621025 28 C 7.702772 6.204942 5.642164 7.160305 5.538399 29 H 7.995258 6.537292 5.808289 7.445131 6.077346 30 H 8.280065 6.961136 6.463532 7.975359 6.271591 31 C 6.273332 4.839316 4.373574 5.849372 4.199660 32 C 5.398991 3.702547 3.166696 4.626356 3.146329 33 C 5.933005 4.867592 4.618937 5.960763 4.232147 34 C 3.996276 2.428671 2.116448 3.472867 2.048057 35 H 5.895055 3.987331 3.353351 4.726451 3.454953 36 C 4.580153 3.763454 3.723473 4.874188 3.286663 37 H 6.771785 5.856982 5.662461 6.956153 5.172212 38 C 3.498725 2.817085 2.565544 3.924768 2.924866 39 H 3.620016 1.659847 1.681017 2.590273 1.051491 40 H 4.636084 4.067330 4.300156 5.120760 3.478479 11 12 13 14 15 11 H 0.000000 12 H 1.796305 0.000000 13 C 2.173978 2.163194 0.000000 14 H 3.036212 2.306018 1.121531 0.000000 15 H 2.768103 3.066242 1.121948 1.796031 0.000000 16 C 2.618431 3.019792 1.529503 2.167811 2.174090 17 H 3.665185 3.691377 2.159025 2.283337 2.710529 18 H 2.426660 2.780632 2.181566 2.720983 3.072150 19 C 3.188791 4.202786 2.558698 3.427747 2.605200 20 H 2.794877 4.129250 2.623530 3.674657 2.420146 21 H 4.124330 4.956870 3.005457 3.683273 2.752035 22 C 3.976759 5.130179 3.882394 4.710409 4.098830 23 H 4.707078 5.578334 4.334220 4.959336 4.662625 24 H 3.528203 4.774554 4.002403 4.873389 4.411603 25 C 5.013442 6.392560 5.034425 5.942917 4.978852 26 H 5.444649 6.726866 5.074556 5.918312 4.815491 27 H 5.945998 7.290177 6.022424 6.879944 6.041267 28 C 4.763031 6.397920 5.258127 6.307457 5.096570 29 H 5.401402 7.036585 5.725090 6.769707 5.346985 30 H 5.374105 7.052560 6.150891 7.205591 6.093393 31 C 3.351032 5.061015 4.187514 5.287588 4.138487 32 C 2.565776 4.140786 2.983041 4.094748 2.782147 33 C 3.173372 4.915938 4.655249 5.727198 4.838869 34 C 1.409949 3.051361 2.561257 3.631137 2.587556 35 H 3.186726 4.469132 2.819119 3.833770 2.342691 36 C 2.201431 3.882333 4.137702 5.141586 4.436895 37 H 4.076970 5.743423 5.618069 6.659462 5.867259 38 C 2.161187 3.725883 3.872735 4.857147 3.908242 39 H 1.038386 2.149634 1.689294 2.661282 1.909699 40 H 2.412410 3.767379 4.519370 5.397293 5.028406 16 17 18 19 20 16 C 0.000000 17 H 1.121373 0.000000 18 H 1.121819 1.788617 0.000000 19 C 1.524840 2.148479 2.198639 0.000000 20 H 2.175681 3.043324 2.772004 1.124708 0.000000 21 H 2.156287 2.304016 3.062801 1.121759 1.804569 22 C 2.567783 3.023619 2.664178 1.523217 2.162370 23 H 2.846629 2.905725 2.858663 2.191890 3.111243 24 H 2.784069 3.451124 2.456421 2.148689 2.500368 25 C 3.908500 4.357553 4.139586 2.521004 2.714334 26 H 4.059503 4.354571 4.559348 2.584046 2.798387 27 H 4.774383 5.102537 4.869434 3.503012 3.813794 28 C 4.463034 5.189282 4.653988 3.096009 2.692238 29 H 5.101471 5.785740 5.474773 3.652002 3.107208 30 H 5.296702 6.037734 5.296628 4.035734 3.685418 31 C 3.634014 4.576432 3.731827 2.580762 1.879916 32 C 2.774970 3.758932 3.173210 1.917776 0.851208 33 C 4.199843 5.228910 3.949813 3.547025 2.930428 34 C 2.933737 4.025719 3.117229 2.828831 1.989269 35 H 2.596484 3.363987 3.330042 1.540898 0.653401 36 C 4.099717 5.206928 3.774304 3.920626 3.237351 37 H 5.016151 5.983585 4.626129 4.342850 3.867196 38 C 4.315045 5.424450 4.291417 4.180252 3.272146 39 H 2.513636 3.522662 2.769589 2.927545 2.374081 40 H 4.464420 5.524063 3.892314 4.561168 4.059795 21 22 23 24 25 21 H 0.000000 22 C 2.161648 0.000000 23 H 2.530952 1.121807 0.000000 24 H 3.080044 1.122320 1.805506 0.000000 25 C 2.764992 1.527559 2.184226 2.174280 0.000000 26 H 2.357203 2.130236 2.614478 3.055567 1.122130 27 H 3.692087 2.234402 2.462643 2.712381 1.122570 28 C 3.535823 2.511501 3.474646 2.663799 1.524433 29 H 3.827521 3.364637 4.287565 3.705918 2.202164 30 H 4.564634 3.167643 4.009776 3.038506 2.169589 31 C 3.361989 2.460343 3.573218 2.247864 2.388726 32 C 2.642934 2.649102 3.700992 2.700110 3.008802 33 C 4.510414 3.276338 4.283208 2.571081 3.445228 34 C 3.655926 3.689642 4.639853 3.431598 4.348780 35 H 1.824416 2.644759 3.560135 3.100098 2.949306 36 C 4.943736 4.083206 5.034236 3.343268 4.610025 37 H 5.294381 3.733256 4.623178 2.906036 3.735246 38 C 5.034047 4.781094 5.786592 4.305214 5.239810 39 H 3.668568 4.031450 4.813798 3.851899 4.939416 40 H 5.645311 4.613284 5.425958 3.710767 5.314080 26 27 28 29 30 26 H 0.000000 27 H 1.806189 0.000000 28 C 2.118947 2.215848 0.000000 29 H 2.262926 2.843514 1.124367 0.000000 30 H 2.964911 2.358077 1.124154 1.814855 0.000000 31 C 2.995243 3.286796 1.484324 2.207361 2.126369 32 C 3.241038 4.086459 2.537018 2.934736 3.432655 33 C 4.255846 4.118354 2.532514 3.335636 2.607878 34 C 4.667564 5.375143 3.822619 4.263871 4.533791 35 H 2.811758 4.070371 2.835786 3.007089 3.898762 36 C 5.302274 5.395237 3.823231 4.507032 4.055241 37 H 4.688939 4.138825 2.830334 3.695821 2.454499 38 C 5.683121 6.181372 4.362553 4.751723 4.817706 39 H 5.165801 5.972365 4.672671 5.124441 5.447378 40 H 6.097580 5.996122 4.669937 5.458750 4.773231 31 32 33 34 35 31 C 0.000000 32 C 1.395163 0.000000 33 C 1.391805 2.324751 0.000000 34 C 2.416231 1.460789 2.575512 0.000000 35 H 2.181943 1.073862 3.333294 2.210404 0.000000 36 C 2.416690 2.573900 1.465244 1.930857 3.627557 37 H 2.179852 3.335560 1.073861 3.630813 4.286615 38 C 2.939222 2.533912 2.526051 1.456516 3.440533 39 H 3.330926 2.197051 3.515318 1.077387 2.581452 40 H 3.327766 3.506681 2.203153 2.714539 4.520669 36 37 38 39 40 36 C 0.000000 37 H 2.214307 0.000000 38 C 1.446696 3.424913 0.000000 39 H 2.718384 4.535194 2.202881 0.000000 40 H 1.077434 2.594667 2.194618 3.220532 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): 0.9866514 0.4547261 0.3441512 Leave Link 202 at Tue Nov 17 21:14:38 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 21:14:38 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= 581.761128257 ECS= 7.342301220 EG= 0.831961323 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 589.935390800 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 677.3752423090 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:14:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:14:38 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:14:38 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 Tue Nov 17 21:14:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.936980677237443 DIIS: error= 1.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.936980677237443 IErMin= 1 ErrMin= 1.49D-03 ErrMax= 1.49D-03 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-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=3.06D-04 MaxDP=3.36D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.936246274552900 Delta-E= -0.000734402685 Rises=F Damp=F DIIS: error= 5.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.936246274552900 IErMin= 2 ErrMin= 5.96D-04 ErrMax= 5.96D-04 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.96D-03 Coeff-Com: -0.472D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.469D+00 0.147D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.05D-04 MaxDP=2.16D-03 DE=-7.34D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.936079377898295 Delta-E= -0.000166896655 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.936079377898295 IErMin= 3 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: 0.198D+00-0.762D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.198D+00-0.761D+00 0.156D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=1.01D-03 DE=-1.67D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.936059652165227 Delta-E= -0.000019725733 Rises=F Damp=F DIIS: error= 6.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.936059652165227 IErMin= 4 ErrMin= 6.70D-05 ErrMax= 6.70D-05 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-01 0.343D+00-0.964D+00 0.170D+01 Coeff: -0.826D-01 0.343D+00-0.964D+00 0.170D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=6.72D-04 DE=-1.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.936055382321115 Delta-E= -0.000004269844 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.936055382321115 IErMin= 5 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 6.40D-08 BMatP= 3.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.582D-01-0.293D-01-0.609D+00 0.160D+01 Coeff: -0.172D-01 0.582D-01-0.293D-01-0.609D+00 0.160D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=4.56D-04 DE=-4.27D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.936054446610001 Delta-E= -0.000000935711 Rises=F Damp=F DIIS: error= 8.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.936054446610001 IErMin= 6 ErrMin= 8.04D-06 ErrMax= 8.04D-06 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 6.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01-0.549D-01 0.111D+00 0.880D-02-0.492D+00 0.141D+01 Coeff: 0.143D-01-0.549D-01 0.111D+00 0.880D-02-0.492D+00 0.141D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.06D-06 MaxDP=1.64D-04 DE=-9.36D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.936054355582769 Delta-E= -0.000000091027 Rises=F Damp=F DIIS: error= 4.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.936054355582769 IErMin= 7 ErrMin= 4.44D-06 ErrMax= 4.44D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 7.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-02 0.132D-01-0.298D-01 0.189D-01 0.889D-01-0.607D+00 Coeff-Com: 0.152D+01 Coeff: -0.334D-02 0.132D-01-0.298D-01 0.189D-01 0.889D-01-0.607D+00 Coeff: 0.152D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=9.10D-05 DE=-9.10D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.936054328307591 Delta-E= -0.000000027275 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.936054328307591 IErMin= 8 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.132D-02 0.293D-02-0.141D-02-0.134D-01 0.166D+00 Coeff-Com: -0.992D+00 0.184D+01 Coeff: 0.363D-03-0.132D-02 0.293D-02-0.141D-02-0.134D-01 0.166D+00 Coeff: -0.992D+00 0.184D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=7.40D-05 DE=-2.73D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.936054311755584 Delta-E= -0.000000016552 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.936054311755584 IErMin= 9 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 7.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-03 0.256D-02-0.600D-02 0.739D-02-0.270D-02-0.739D-02 Coeff-Com: 0.192D+00-0.985D+00 0.180D+01 Coeff: -0.649D-03 0.256D-02-0.600D-02 0.739D-02-0.270D-02-0.739D-02 Coeff: 0.192D+00-0.985D+00 0.180D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=5.44D-05 DE=-1.66D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.936054301823333 Delta-E= -0.000000009932 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.936054301823333 IErMin=10 ErrMin= 1.75D-06 ErrMax= 1.75D-06 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-03 0.237D-02-0.477D-02 0.270D-02 0.626D-02-0.232D-01 Coeff-Com: 0.821D-01-0.184D+00-0.308D+00 0.143D+01 Coeff: -0.625D-03 0.237D-02-0.477D-02 0.270D-02 0.626D-02-0.232D-01 Coeff: 0.821D-01-0.184D+00-0.308D+00 0.143D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=3.35D-05 DE=-9.93D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.936054296305315 Delta-E= -0.000000005518 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.936054296305315 IErMin=11 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-03 0.145D-02-0.371D-02 0.532D-02-0.169D-02-0.138D-01 Coeff-Com: 0.481D-01-0.117D-01-0.271D+00-0.227D+00 0.147D+01 Coeff: -0.357D-03 0.145D-02-0.371D-02 0.532D-02-0.169D-02-0.138D-01 Coeff: 0.481D-01-0.117D-01-0.271D+00-0.227D+00 0.147D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=3.31D-05 DE=-5.52D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.936054292146309 Delta-E= -0.000000004159 Rises=F Damp=F DIIS: error= 1.10D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.936054292146309 IErMin=12 ErrMin= 1.10D-06 ErrMax= 1.10D-06 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-03 0.169D-02-0.412D-02 0.592D-02-0.299D-02-0.109D-01 Coeff-Com: 0.387D-01-0.368D-01 0.624D-01-0.375D+00-0.183D-01 0.134D+01 Coeff: -0.424D-03 0.169D-02-0.412D-02 0.592D-02-0.299D-02-0.109D-01 Coeff: 0.387D-01-0.368D-01 0.624D-01-0.375D+00-0.183D-01 0.134D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.61D-05 DE=-4.16D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.936054289598360 Delta-E= -0.000000002548 Rises=F Damp=F DIIS: error= 8.18D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.936054289598360 IErMin=13 ErrMin= 8.18D-07 ErrMax= 8.18D-07 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 8.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.171D-02-0.406D-02 0.532D-02-0.137D-02-0.155D-01 Coeff-Com: 0.413D-01-0.615D-01 0.140D+00-0.137D+00-0.359D+00-0.107D+00 Coeff-Com: 0.150D+01 Coeff: -0.431D-03 0.171D-02-0.406D-02 0.532D-02-0.137D-02-0.155D-01 Coeff: 0.413D-01-0.615D-01 0.140D+00-0.137D+00-0.359D+00-0.107D+00 Coeff: 0.150D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.78D-05 DE=-2.55D-09 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.936054287640559 Delta-E= -0.000000001958 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.936054287640559 IErMin=14 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 3.88D-11 BMatP= 5.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03 0.165D-02-0.406D-02 0.662D-02-0.500D-02-0.824D-02 Coeff-Com: 0.291D-01-0.523D-01 0.982D-01-0.436D-01-0.222D-01-0.414D+00 Coeff-Com: 0.185D+00 0.123D+01 Coeff: -0.416D-03 0.165D-02-0.406D-02 0.662D-02-0.500D-02-0.824D-02 Coeff: 0.291D-01-0.523D-01 0.982D-01-0.436D-01-0.222D-01-0.414D+00 Coeff: 0.185D+00 0.123D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.78D-05 DE=-1.96D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.936054286716399 Delta-E= -0.000000000924 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.936054286716399 IErMin=15 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 1.73D-11 BMatP= 3.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-03 0.905D-03-0.205D-02 0.268D-02-0.552D-03-0.674D-02 Coeff-Com: 0.113D-01-0.781D-02 0.471D-02 0.197D-01-0.227D-01-0.550D-01 Coeff-Com: -0.330D+00-0.140D-01 0.140D+01 Coeff: -0.238D-03 0.905D-03-0.205D-02 0.268D-02-0.552D-03-0.674D-02 Coeff: 0.113D-01-0.781D-02 0.471D-02 0.197D-01-0.227D-01-0.550D-01 Coeff: -0.330D+00-0.140D-01 0.140D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=1.99D-05 DE=-9.24D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.936054286122726 Delta-E= -0.000000000594 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.936054286122726 IErMin=16 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-03 0.970D-03-0.226D-02 0.295D-02-0.574D-03-0.786D-02 Coeff-Com: 0.183D-01-0.225D-01 0.109D-01 0.702D-02 0.401D-01-0.892D-01 Coeff-Com: 0.144D-01-0.358D+00 0.497D+00 0.889D+00 Coeff: -0.250D-03 0.970D-03-0.226D-02 0.295D-02-0.574D-03-0.786D-02 Coeff: 0.183D-01-0.225D-01 0.109D-01 0.702D-02 0.401D-01-0.892D-01 Coeff: 0.144D-01-0.358D+00 0.497D+00 0.889D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=6.05D-06 DE=-5.94D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.936054285983573 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 1.42D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.936054285983573 IErMin=17 ErrMin= 1.42D-07 ErrMax= 1.42D-07 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 1.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-05-0.373D-04 0.695D-04 0.918D-04-0.691D-03 0.260D-02 Coeff-Com: -0.568D-02 0.153D-02 0.107D-01-0.686D-02-0.111D-01 0.346D-01 Coeff-Com: -0.428D-01 0.424D-01-0.367D+00-0.820D-01 0.142D+01 Coeff: 0.806D-05-0.373D-04 0.695D-04 0.918D-04-0.691D-03 0.260D-02 Coeff: -0.568D-02 0.153D-02 0.107D-01-0.686D-02-0.111D-01 0.346D-01 Coeff: -0.428D-01 0.424D-01-0.367D+00-0.820D-01 0.142D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=9.04D-06 DE=-1.39D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.936054285898763 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.936054285898763 IErMin=18 ErrMin= 8.14D-08 ErrMax= 8.14D-08 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 2.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.507D-04-0.109D-03 0.172D-03-0.191D-03 0.318D-03 Coeff-Com: 0.660D-03-0.526D-02 0.685D-02-0.244D-02 0.641D-02 0.995D-02 Coeff-Com: -0.389D-02-0.901D-02-0.154D+00-0.200D+00 0.677D+00 0.673D+00 Coeff: -0.150D-04 0.507D-04-0.109D-03 0.172D-03-0.191D-03 0.318D-03 Coeff: 0.660D-03-0.526D-02 0.685D-02-0.244D-02 0.641D-02 0.995D-02 Coeff: -0.389D-02-0.901D-02-0.154D+00-0.200D+00 0.677D+00 0.673D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=1.29D-06 DE=-8.48D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.936054285892169 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.936054285892169 IErMin=19 ErrMin= 5.11D-08 ErrMax= 5.11D-08 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-04 0.551D-04-0.125D-03 0.701D-04 0.247D-03-0.116D-02 Coeff-Com: 0.262D-02-0.353D-02 0.210D-04 0.882D-03 0.811D-02-0.860D-02 Coeff-Com: 0.109D-01-0.117D-01 0.550D-01 0.604D-01-0.460D+00-0.115D+00 Coeff-Com: 0.146D+01 Coeff: -0.137D-04 0.551D-04-0.125D-03 0.701D-04 0.247D-03-0.116D-02 Coeff: 0.262D-02-0.353D-02 0.210D-04 0.882D-03 0.811D-02-0.860D-02 Coeff: 0.109D-01-0.117D-01 0.550D-01 0.604D-01-0.460D+00-0.115D+00 Coeff: 0.146D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.74D-06 DE=-6.59D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.936054285885120 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.936054285885120 IErMin=20 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 6.45D-14 BMatP= 2.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-05 0.363D-04-0.840D-04 0.606D-04 0.149D-03-0.661D-03 Coeff-Com: 0.111D-02-0.605D-03-0.206D-02 0.128D-02 0.479D-02-0.669D-03 Coeff-Com: 0.263D-02-0.961D-02 0.239D-01 0.179D-01-0.147D+00-0.884D-01 Coeff-Com: 0.333D+00 0.864D+00 Coeff: -0.909D-05 0.363D-04-0.840D-04 0.606D-04 0.149D-03-0.661D-03 Coeff: 0.111D-02-0.605D-03-0.206D-02 0.128D-02 0.479D-02-0.669D-03 Coeff: 0.263D-02-0.961D-02 0.239D-01 0.179D-01-0.147D+00-0.884D-01 Coeff: 0.333D+00 0.864D+00 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.48D-07 DE=-7.05D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.936054285885348 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.936054285885120 IErMin=20 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.02D-14 BMatP= 6.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-05 0.779D-05-0.148D-04-0.234D-05 0.133D-03-0.193D-03 Coeff-Com: 0.104D-04 0.236D-03-0.156D-04-0.715D-03 0.586D-03 0.289D-03 Coeff-Com: 0.130D-02-0.953D-02-0.994D-02 0.721D-01 0.459D-01-0.346D+00 Coeff-Com: -0.243D+00 0.149D+01 Coeff: -0.128D-05 0.779D-05-0.148D-04-0.234D-05 0.133D-03-0.193D-03 Coeff: 0.104D-04 0.236D-03-0.156D-04-0.715D-03 0.586D-03 0.289D-03 Coeff: 0.130D-02-0.953D-02-0.994D-02 0.721D-01 0.459D-01-0.346D+00 Coeff: -0.243D+00 0.149D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.32D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 3: E= 0.936054285885007 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.06D-09 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.936054285885007 IErMin=20 ErrMin= 4.06D-09 ErrMax= 4.06D-09 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 1.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-7.14D-16 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.15D-16 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.15D-16 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.16D-16 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.18D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.411D-04-0.105D-03-0.311D-03 0.615D-03-0.589D-04-0.396D-03 Coeff-Com: -0.385D-03 0.187D-02 0.124D-02-0.987D-02-0.807D-02 0.642D-01 Coeff-Com: 0.477D-01-0.508D+00 0.141D+01 Coeff: 0.411D-04-0.105D-03-0.311D-03 0.615D-03-0.589D-04-0.396D-03 Coeff: -0.385D-03 0.187D-02 0.124D-02-0.987D-02-0.807D-02 0.642D-01 Coeff: 0.477D-01-0.508D+00 0.141D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=5.21D-08 DE=-3.41D-13 OVMax= 0.00D+00 Cycle 23 Pass 2 IDiag 1: RMSDP=2.56D-09 MaxDP=5.21D-08 DE=-3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.936054285885 A.U. after 23 cycles Convg = 0.2556D-08 -V/T = 1.0065 KE=-1.450164541111D+02 PE=-1.148227669530D+03 EE= 6.168049356183D+02 Leave Link 502 at Tue Nov 17 21:14:39 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:14:39 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:14:39 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.0357094983 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:14:39 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 1.713D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:14:40 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:14:40 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.910173102670 Leave Link 401 at Tue Nov 17 21:14:41 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:14:42 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 -0.000019 CU -0.000030 UV -0.000022 TOTAL -230.568682 ITN= 1 MaxIt= 64 E= -230.5686118255 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5686804559 DE=-6.86D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5686822466 DE=-1.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5686784600 DE= 3.79D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5686755101 DE= 2.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5686735973 DE= 1.91D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5686725558 DE= 1.04D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5686719687 DE= 5.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5686716721 DE= 2.97D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5686715199 DE= 1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5686714511 DE= 6.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5686714221 DE= 2.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5686714140 DE= 8.17D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5731159016 ( 1) 0.7127634 ( 4) 0.4919817 ( 3)-0.2040957 ( 2) 0.1850883 ( 6)-0.1402075 ( 13)-0.1340210 ( 9)-0.1238325 ( 31)-0.1164954 ( 20) 0.1118449 ( 64) 0.0898541 ( 47)-0.0840379 ( 36) 0.0693815 ( 5)-0.0637187 ( 17) 0.0603299 ( 24) 0.0595987 ( 22) 0.0562615 ( 30)-0.0557833 ( 37) 0.0552837 ( 69)-0.0552301 ( 101)-0.0549356 ( 43)-0.0529379 ( 21)-0.0453693 ( 58) 0.0453574 ( 41) 0.0440784 ( 7)-0.0438343 ( 73) 0.0435908 ( 137)-0.0430266 ( 113) 0.0406620 ( 23) 0.0405193 ( 71)-0.0372914 ( 70)-0.0365845 ( 67) 0.0350627 ( 57)-0.0326515 ( 78)-0.0321083 ( 106) 0.0316795 ( 105)-0.0307831 ( 76) 0.0292134 ( 42)-0.0288660 ( 33) 0.0283687 ( 48)-0.0279959 ( 62)-0.0277186 ( 19)-0.0271607 ( 38)-0.0255314 ( 45) 0.0251432 ( 60)-0.0246114 ( 84) 0.0239570 ( 26) 0.0233608 ( 50)-0.0217714 ( 14)-0.0212000 ( 85) 0.0206167 ( ( 2) EIGENVALUE -230.5686714146 ( 4) 0.7268492 ( 1)-0.4788629 ( 6)-0.2007621 ( 20) 0.1647272 ( 3) 0.1415129 ( 2)-0.1307077 ( 47)-0.1214673 ( 13) 0.0999545 ( 9) 0.0879489 ( 24) 0.0862146 ( 5)-0.0840283 ( 37) 0.0827262 ( 31) 0.0810335 ( 22) 0.0804500 ( 58) 0.0666046 ( 137)-0.0635903 ( 21)-0.0635054 ( 7)-0.0628794 ( 64)-0.0610639 ( 113) 0.0602032 ( 71)-0.0556780 ( 70)-0.0543304 ( 36)-0.0508713 ( 106) 0.0466353 ( 17)-0.0448380 ( 76) 0.0431478 ( 30) 0.0410463 ( 19)-0.0388287 ( 69) 0.0377004 ( 101) 0.0368192 ( 43) 0.0359525 ( 45) 0.0351604 ( 26) 0.0329881 ( 41)-0.0321145 ( 99)-0.0292027 ( 23)-0.0290777 ( 73)-0.0288680 ( 107)-0.0262004 ( 28) 0.0260420 ( 32)-0.0258802 ( 39)-0.0245421 ( 67)-0.0240705 ( 66) 0.0236139 ( 57) 0.0231494 ( 78) 0.0221645 ( 42) 0.0217670 ( 154)-0.0213017 ( 105) 0.0212351 ( 166)-0.0208090 ( 48) 0.0202340 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192516D+01 2 -0.643541D-02 0.124585D+01 3 0.239572D-03 -0.220107D+00 0.180216D+01 4 -0.232536D-01 0.951357D+00 -0.151105D+00 0.796630D+00 5 -0.447019D-01 -0.129526D+00 0.301687D+00 0.138110D+00 0.144009D+00 6 0.465045D-03 0.922347D-01 0.235123D-01 -0.111760D-01 0.237237D-02 6 6 0.861823D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193284D+01 2 0.643570D-02 0.157023D+01 3 -0.238768D-03 0.220107D+00 0.177383D+01 4 0.232528D-01 -0.951356D+00 0.151109D+00 0.500542D+00 5 0.447017D-01 0.129527D+00 -0.301688D+00 -0.138110D+00 0.144531D+00 6 -0.464240D-03 -0.922345D-01 -0.235116D-01 0.111762D-01 -0.237272D-02 6 6 0.780304D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192900D+01 2 0.146163D-06 0.140804D+01 3 0.401950D-06 -0.163261D-07 0.178799D+01 4 -0.394250D-06 0.461386D-06 0.218040D-05 0.648586D+00 5 -0.814550D-07 0.199338D-06 -0.357552D-06 -0.164035D-06 0.144270D+00 6 0.402568D-06 0.100074D-06 0.342633D-06 0.105354D-06 -0.178357D-06 6 6 0.821063D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:19:42 2009, MaxMem= 104857600 cpu: 299.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:19:42 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:19:43 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0044445 Derivative Coupling -0.0002357298 -0.0002684847 -0.0014030724 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002725786 -0.0002272074 -0.0001384287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005296145 -0.0150729916 -0.0125639885 -0.0014632661 0.0084194489 0.0070840696 -0.0253678447 0.0144385724 -0.0160878960 -0.0020766259 -0.0399778916 -0.0111632246 -0.0003795464 0.0019564685 -0.0018388286 -0.0029944075 0.0086051051 0.0677089040 0.0035508055 0.0061120941 -0.0044087239 0.0382675010 0.0306893306 -0.0317977464 -0.0000909976 -0.0120986272 -0.0043459122 -0.0100120816 -0.0025758171 0.0089548476 Unscaled Gradient Difference -0.0026726112 0.0040246079 0.0030861917 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0008230567 0.0009785276 0.0014783526 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0458624063 0.0544476434 0.0660516664 -0.0559441659 -0.0058622105 -0.1027854953 0.0835734887 -0.0465787943 0.0143092799 0.1341415604 -0.0704310031 0.0143654338 0.0089867042 0.0171890169 -0.0052183489 -0.0804980095 -0.0328032290 -0.0621560057 -0.0093457688 -0.0081034350 0.0041935310 -0.0202764986 0.0926691473 0.0572111107 -0.0078269655 -0.0120346173 0.0013253395 -0.0034522708 0.0065043463 0.0081389442 Gradient of iOther State 0.0002776567 -0.0026375565 -0.0001784743 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001812054 -0.0008819972 -0.0002643369 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0272042422 -0.0210087420 -0.0337018394 0.0350451117 -0.0025587874 0.0593040728 -0.0329184197 0.0172460430 0.0031742476 -0.0813631881 0.0780920121 0.0016643845 -0.0054591518 -0.0125326833 0.0047074253 0.0544315128 0.0093273847 -0.0158090744 0.0030312271 0.0003435856 0.0007801618 -0.0164519920 -0.0802853128 -0.0095093000 0.0057330629 0.0169622571 0.0024284617 0.0102887328 -0.0020662034 -0.0125957286 Gradient of iVec State. -0.0023949545 0.0013870514 0.0029077174 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0006418513 0.0000965304 0.0012140157 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0186581640 0.0334389014 0.0323498269 -0.0208990542 -0.0084209980 -0.0434814224 0.0506550690 -0.0293327513 0.0174835275 0.0527783722 0.0076610090 0.0160298184 0.0035275524 0.0046563336 -0.0005109236 -0.0260664968 -0.0234758443 -0.0779650800 -0.0063145417 -0.0077598495 0.0049736928 -0.0367284906 0.0123838345 0.0477018107 -0.0020939026 0.0049276398 0.0037538011 0.0068364620 0.0044381429 -0.0044567844 The angle between DerCp and UGrDif has cos=-0.222 and it is: 1.795 rad or :102.83 degrees. The length**2 of DerCp is:0.0119 and GrDif is:0.0803 But the length of DerCp is:0.1089 and GrDif is:0.2834 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1089) and UGrDif(L=0.2834) is 102.83 degs Angle of Force (L=0.1521) and UGrDif(L=0.2834) is 34.16 degs Angle of Force (L=0.1521) and DerCp (L=0.1089) is 136.82 degs Projected Gradient of iVec State. -0.0015796040 -0.0003403774 0.0006236973 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001141491 -0.0004532327 0.0005475828 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0010006069 0.0009009577 -0.0025378125 -0.0010502056 0.0005287458 0.0008178679 -0.0010769717 -0.0002599829 -0.0007854207 0.0007095460 0.0020894810 0.0016861835 -0.0001534216 -0.0002347428 -0.0000236452 0.0017816562 -0.0042540316 -0.0003505709 0.0000426602 0.0001830394 -0.0001350145 0.0015564389 0.0021557693 0.0007229952 0.0007742177 -0.0002455655 -0.0002268268 0.0001104400 -0.0000700604 -0.0003390361 Projected Ivec Gradient: RMS= 0.00067 MAX= 0.00425 Leave Link 1003 at Tue Nov 17 21:21:04 2009, MaxMem= 104857600 cpu: 81.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.077965080 RMS 0.013885709 Leave Link 716 at Tue Nov 17 21:21:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:21:05 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.513644636 ECS= 2.220104645 EG= 0.229740704 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.963489986 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 120.2479118206 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:21:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:21:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:21:07 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:21:07 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= 0.211314372330790 DIIS: error= 6.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.211314372330790 IErMin= 1 ErrMin= 6.81D-04 ErrMax= 6.81D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.29D-04 MaxDP=1.83D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.211226168212448 Delta-E= -0.000088204118 Rises=F Damp=F DIIS: error= 3.01D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.211226168212448 IErMin= 2 ErrMin= 3.01D-04 ErrMax= 3.01D-04 EMaxC= 1.00D-01 BMatC= 3.84D-06 BMatP= 2.15D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 Coeff-Com: -0.605D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.604D+00 0.160D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.52D-04 MaxDP=1.40D-03 DE=-8.82D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211202264726182 Delta-E= -0.000023903486 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211202264726182 IErMin= 3 ErrMin= 5.17D-05 ErrMax= 5.17D-05 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 3.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D+00-0.793D+00 0.154D+01 Coeff: 0.255D+00-0.793D+00 0.154D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.00D-05 MaxDP=3.47D-04 DE=-2.39D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211200850747574 Delta-E= -0.000001413979 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211200850747574 IErMin= 4 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.909D-01 0.300D+00-0.746D+00 0.154D+01 Coeff: -0.909D-01 0.300D+00-0.746D+00 0.154D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.17D-04 DE=-1.41D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211200683686144 Delta-E= -0.000000167061 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211200683686144 IErMin= 5 ErrMin= 7.31D-06 ErrMax= 7.31D-06 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.455D-01 0.166D+00-0.724D+00 0.159D+01 Coeff: 0.124D-01-0.455D-01 0.166D+00-0.724D+00 0.159D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=9.66D-05 DE=-1.67D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211200613707504 Delta-E= -0.000000069979 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211200613707504 IErMin= 6 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.43D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.151D-01-0.118D+00 0.829D+00-0.264D+01 0.291D+01 Coeff: -0.252D-02 0.151D-01-0.118D+00 0.829D+00-0.264D+01 0.291D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=1.58D-04 DE=-7.00D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211200543817867 Delta-E= -0.000000069890 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211200543817867 IErMin= 7 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-01 0.343D-01-0.257D-01-0.345D+00 0.167D+01-0.283D+01 Coeff-Com: 0.251D+01 Coeff: -0.119D-01 0.343D-01-0.257D-01-0.345D+00 0.167D+01-0.283D+01 Coeff: 0.251D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=1.53D-04 DE=-6.99D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211200505994952 Delta-E= -0.000000037823 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211200505994952 IErMin= 8 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 7.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.625D-02-0.151D-01 0.415D-01-0.131D+00 0.500D+00 Coeff-Com: -0.131D+01 0.191D+01 Coeff: -0.208D-02 0.625D-02-0.151D-01 0.415D-01-0.131D+00 0.500D+00 Coeff: -0.131D+01 0.191D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=8.52D-05 DE=-3.78D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211200497379508 Delta-E= -0.000000008615 Rises=F Damp=F DIIS: error= 4.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211200497379508 IErMin= 9 ErrMin= 4.60D-07 ErrMax= 4.60D-07 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 2.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-02 0.680D-02-0.161D-01 0.358D-01-0.422D-01-0.563D-01 Coeff-Com: 0.225D+00-0.540D+00 0.139D+01 Coeff: -0.213D-02 0.680D-02-0.161D-01 0.358D-01-0.422D-01-0.563D-01 Coeff: 0.225D+00-0.540D+00 0.139D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=2.19D-05 DE=-8.62D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211200496757101 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211200496757101 IErMin=10 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-03-0.460D-03 0.361D-03 0.365D-02-0.182D-01 0.393D-01 Coeff-Com: -0.447D-01 0.697D-01-0.431D+00 0.138D+01 Coeff: 0.169D-03-0.460D-03 0.361D-03 0.365D-02-0.182D-01 0.393D-01 Coeff: -0.447D-01 0.697D-01-0.431D+00 0.138D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.90D-07 MaxDP=4.33D-06 DE=-6.22D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211200496720011 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 4.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211200496720011 IErMin=11 ErrMin= 4.92D-08 ErrMax= 4.92D-08 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.443D-03-0.887D-03 0.896D-03 0.249D-02-0.109D-01 Coeff-Com: 0.172D-01-0.260D-01 0.142D+00-0.606D+00 0.148D+01 Coeff: -0.144D-03 0.443D-03-0.887D-03 0.896D-03 0.249D-02-0.109D-01 Coeff: 0.172D-01-0.260D-01 0.142D+00-0.606D+00 0.148D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=6.53D-07 DE=-3.71D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211200496717837 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211200496717837 IErMin=12 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D-04-0.155D-03 0.318D-03-0.359D-03-0.885D-03 0.416D-02 Coeff-Com: -0.589D-02 0.788D-02-0.556D-01 0.249D+00-0.793D+00 0.159D+01 Coeff: 0.499D-04-0.155D-03 0.318D-03-0.359D-03-0.885D-03 0.416D-02 Coeff: -0.589D-02 0.788D-02-0.556D-01 0.249D+00-0.793D+00 0.159D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=2.44D-07 DE=-2.17D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211200496717851 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.24D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.211200496717837 IErMin=13 ErrMin= 4.24D-09 ErrMax= 4.24D-09 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 2.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-04 0.631D-04-0.124D-03 0.755D-04 0.633D-03-0.229D-02 Coeff-Com: 0.314D-02-0.433D-02 0.284D-01-0.125D+00 0.411D+00-0.993D+00 Coeff-Com: 0.168D+01 Coeff: -0.206D-04 0.631D-04-0.124D-03 0.755D-04 0.633D-03-0.229D-02 Coeff: 0.314D-02-0.433D-02 0.284D-01-0.125D+00 0.411D+00-0.993D+00 Coeff: 0.168D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=6.78D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=9.17D-09 MaxDP=6.78D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211200496718 A.U. after 14 cycles Convg = 0.9169D-08 -V/T = 1.0043 KE=-4.946130784706D+01 PE=-1.701454555631D+02 EE= 9.957005208628D+01 Leave Link 502 at Tue Nov 17 21:21:07 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:21:07 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: 0.211200496718 ONIOM: gridpoint 2 method: high system: model energy: -230.568671414648 ONIOM: gridpoint 3 method: low system: real energy: 0.936054285885 ONIOM: extrapolated energy = -229.843817625481 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=0.1090) and UGrDif(L=0.2841) is 102.91 degs Angle of Force (L=0.1526) and UGrDif(L=0.2841) is 34.14 degs Angle of Force (L=0.1526) and DerCp (L=0.1090) is 136.89 degs Conical Intersection: SCoef= 0.03128436 EDif= -0.00444449 (' Scaled Projected Gradient of iVec State. ') -0.0012043712 -0.0001556311 0.0005192193 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001008532 -0.0003062733 0.0004296653 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0024733302 0.0024557688 -0.0003337055 -0.0028042894 0.0003634030 -0.0023838420 0.0014840681 -0.0016867050 -0.0003722173 0.0049034174 -0.0002009537 0.0021117501 0.0001270256 0.0003074500 -0.0001909284 -0.0007442078 -0.0052621707 -0.0021501050 -0.0002421954 -0.0000574179 -0.0000132605 0.0005448522 0.0050628438 0.0026431494 0.0005290545 -0.0006482785 -0.0001947058 -0.0000191704 0.0001279646 -0.0000650197 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:21:07 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 0.001204371 0.000155631 -0.000519219 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 0.000100853 0.000306273 -0.000429665 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.002473330 -0.002455769 0.000333706 32 6 0.002804289 -0.000363403 0.002383842 33 6 -0.001484068 0.001686705 0.000372217 34 6 -0.004903417 0.000200954 -0.002111750 35 1 -0.000127026 -0.000307450 0.000190928 36 6 0.000744208 0.005262171 0.002150105 37 1 0.000242195 0.000057418 0.000013260 38 6 -0.000544852 -0.005062844 -0.002643149 39 1 -0.000529054 0.000648278 0.000194706 40 1 0.000019170 -0.000127965 0.000065020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005262171 RMS 0.001034616 Leave Link 716 at Tue Nov 17 21:21:08 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005308619 RMS 0.000534748 Search for a local minimum. Step number 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- 0.00210 0.00496 0.00503 0.00524 0.00543 Eigenvalues --- 0.00782 0.00865 0.01060 0.01249 0.01504 Eigenvalues --- 0.01675 0.01838 0.02017 0.02158 0.02168 Eigenvalues --- 0.02549 0.02866 0.03118 0.03518 0.03560 Eigenvalues --- 0.03601 0.03673 0.03835 0.04264 0.04430 Eigenvalues --- 0.04581 0.04770 0.04937 0.04942 0.04968 Eigenvalues --- 0.05012 0.05129 0.05292 0.05504 0.06317 Eigenvalues --- 0.06834 0.07722 0.07961 0.08005 0.08116 Eigenvalues --- 0.08208 0.08340 0.08455 0.08618 0.08634 Eigenvalues --- 0.08655 0.08758 0.09791 0.09986 0.10475 Eigenvalues --- 0.12014 0.12186 0.12256 0.12371 0.12418 Eigenvalues --- 0.12487 0.12928 0.13959 0.14113 0.15915 Eigenvalues --- 0.15967 0.16035 0.16165 0.16405 0.17605 Eigenvalues --- 0.18053 0.19944 0.21538 0.21835 0.21901 Eigenvalues --- 0.21940 0.22080 0.23404 0.23620 0.29261 Eigenvalues --- 0.29915 0.30149 0.30221 0.30435 0.30591 Eigenvalues --- 0.30632 0.30674 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 0.34877 0.36234 Eigenvalues --- 0.36482 0.36489 0.36494 0.37235 0.39957 Eigenvalues --- 0.42459 0.45014 1.14937 1.524021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 80.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01772878 RMS(Int)= 0.00012068 Iteration 2 RMS(Cart)= 0.00025788 RMS(Int)= 0.00003241 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 R2 2.12638 0.00000 0.00000 -0.00003 -0.00003 2.12635 R3 2.87405 0.00000 0.00000 0.00036 0.00037 2.87442 R4 2.81002 -0.00071 0.00000 0.00257 0.00261 2.81263 R5 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 R6 2.12097 0.00000 0.00000 0.00001 0.00001 2.12097 R7 2.87188 -0.00002 0.00000 -0.00054 -0.00055 2.87133 R8 2.12111 0.00000 0.00000 -0.00001 -0.00001 2.12110 R9 2.11909 0.00000 0.00000 0.00002 0.00002 2.11910 R10 2.87107 0.00001 0.00000 -0.00010 -0.00014 2.87093 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87180 -0.00002 0.00000 -0.00068 -0.00070 2.87110 R14 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12017 0.00000 0.00000 -0.00001 -0.00001 2.12016 R16 2.89034 0.00000 0.00000 -0.00068 -0.00072 2.88962 R17 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 R18 2.11993 0.00000 0.00000 0.00001 0.00001 2.11994 R19 2.88153 -0.00001 0.00000 -0.00091 -0.00093 2.88060 R20 2.12539 0.00000 0.00000 0.00000 0.00000 2.12539 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87846 -0.00001 0.00000 -0.00037 -0.00041 2.87805 R23 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11990 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12088 R25 2.88667 0.00000 0.00000 -0.00094 -0.00095 2.88572 R26 2.12052 0.00000 0.00000 0.00001 0.00001 2.12052 R27 2.12135 0.00000 0.00000 -0.00001 -0.00001 2.12134 R28 2.88076 0.00001 0.00000 0.00022 0.00025 2.88101 R29 2.12475 0.00000 0.00000 0.00003 0.00003 2.12477 R30 2.12434 0.00000 0.00000 -0.00001 -0.00001 2.12433 R31 2.80497 -0.00025 0.00000 -0.00109 -0.00106 2.80391 R32 2.63648 0.00008 0.00000 -0.00017 -0.00016 2.63632 R33 2.63013 0.00293 0.00000 0.00374 0.00372 2.63385 R34 2.76049 0.00419 0.00000 0.00492 0.00496 2.76545 R35 2.02930 -0.00002 0.00000 0.00003 0.00003 2.02934 R36 2.76891 0.00074 0.00000 -0.00086 -0.00086 2.76805 R37 2.02930 0.00003 0.00000 0.00011 0.00011 2.02941 R38 2.75242 -0.00210 0.00000 -0.00310 -0.00305 2.74936 R39 2.03597 -0.00012 0.00000 -0.00042 -0.00042 2.03555 R40 2.73386 0.00531 0.00000 0.00684 0.00685 2.74071 R41 2.03606 -0.00014 0.00000 -0.00041 -0.00041 2.03565 A1 1.88734 0.00003 0.00000 -0.00100 -0.00100 1.88634 A2 1.87064 -0.00005 0.00000 -0.00082 -0.00087 1.86977 A3 1.92490 -0.00009 0.00000 -0.00223 -0.00223 1.92267 A4 2.05045 -0.00006 0.00000 -0.00433 -0.00432 2.04613 A5 1.62779 -0.00008 0.00000 -0.00246 -0.00252 1.62527 A6 2.08824 0.00023 0.00000 0.00995 0.01003 2.09827 A7 1.83427 -0.00003 0.00000 0.00236 0.00233 1.83661 A8 1.97062 -0.00008 0.00000 -0.00356 -0.00355 1.96707 A9 1.92343 0.00019 0.00000 0.00366 0.00369 1.92712 A10 1.87429 0.00003 0.00000 -0.00047 -0.00046 1.87383 A11 1.85417 -0.00005 0.00000 -0.00022 -0.00020 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0.00359 3.10590 D64 3.10755 -0.00003 0.00000 0.00147 0.00147 3.10902 D65 -1.13415 -0.00003 0.00000 0.00188 0.00188 -1.13227 D66 0.95809 0.00001 0.00000 0.00401 0.00399 0.96208 D67 1.08447 -0.00003 0.00000 0.00105 0.00105 1.08552 D68 3.12596 -0.00003 0.00000 0.00146 0.00146 3.12742 D69 -1.06499 0.00001 0.00000 0.00358 0.00357 -1.06142 D70 0.75498 -0.00007 0.00000 -0.01268 -0.01268 0.74230 D71 2.80850 -0.00009 0.00000 -0.01402 -0.01402 2.79448 D72 -1.23125 -0.00015 0.00000 -0.01691 -0.01693 -1.24819 D73 -1.40339 0.00001 0.00000 -0.00986 -0.00986 -1.41326 D74 0.65012 -0.00002 0.00000 -0.01120 -0.01120 0.63892 D75 2.89355 -0.00007 0.00000 -0.01409 -0.01411 2.87944 D76 2.82998 0.00001 0.00000 -0.01006 -0.01006 2.81992 D77 -1.39969 -0.00001 0.00000 -0.01139 -0.01139 -1.41109 D78 0.84374 -0.00007 0.00000 -0.01429 -0.01431 0.82943 D79 2.32249 0.00003 0.00000 0.01721 0.01724 2.33973 D80 -1.88759 -0.00001 0.00000 0.01450 0.01451 -1.87308 D81 0.13827 -0.00005 0.00000 0.01601 0.01602 0.15429 D82 0.32926 0.00001 0.00000 0.01353 0.01354 0.34280 D83 2.40237 -0.00003 0.00000 0.01082 0.01082 2.41318 D84 -1.85496 -0.00007 0.00000 0.01233 0.01232 -1.84264 D85 -1.70526 0.00002 0.00000 0.01470 0.01471 -1.69055 D86 0.36785 -0.00001 0.00000 0.01199 0.01199 0.37984 D87 2.39371 -0.00006 0.00000 0.01350 0.01349 2.40720 D88 1.11794 0.00005 0.00000 0.00174 0.00178 1.11972 D89 -1.97485 0.00021 0.00000 0.01778 0.01783 -1.95702 D90 -1.02970 -0.00007 0.00000 -0.00012 -0.00012 -1.02981 D91 2.16070 0.00009 0.00000 0.01592 0.01593 2.17663 D92 -3.13166 -0.00002 0.00000 0.00271 0.00273 -3.12893 D93 0.05874 0.00014 0.00000 0.01875 0.01878 0.07752 D94 3.06150 -0.00022 0.00000 0.01654 0.01652 3.07802 D95 -0.15670 -0.00008 0.00000 0.01520 0.01519 -0.14151 D96 -0.12438 -0.00036 0.00000 0.00203 0.00202 -0.12236 D97 2.94061 -0.00022 0.00000 0.00070 0.00069 2.94129 D98 -3.06920 -0.00058 0.00000 -0.01241 -0.01241 -3.08161 D99 0.13654 -0.00041 0.00000 -0.00491 -0.00490 0.13164 D100 0.11662 -0.00045 0.00000 0.00213 0.00213 0.11875 D101 -2.96083 -0.00027 0.00000 0.00962 0.00964 -2.95119 D102 -0.71775 -0.00030 0.00000 -0.00715 -0.00717 -0.72492 D103 2.52477 -0.00043 0.00000 -0.00139 -0.00139 2.52337 D104 2.49794 -0.00043 0.00000 -0.00573 -0.00575 2.49219 D105 -0.54273 -0.00056 0.00000 0.00003 0.00002 -0.54271 D106 0.74257 -0.00054 0.00000 -0.00635 -0.00629 0.73628 D107 -2.50248 -0.00007 0.00000 -0.01325 -0.01323 -2.51571 D108 -2.46099 -0.00072 0.00000 -0.01371 -0.01368 -2.47467 D109 0.57714 -0.00025 0.00000 -0.02062 -0.02062 0.55653 D110 -2.91655 -0.00012 0.00000 -0.00751 -0.00753 -2.92408 D111 1.24569 -0.00021 0.00000 0.00427 0.00426 1.24995 D112 0.12321 0.00009 0.00000 -0.01301 -0.01301 0.11020 D113 -1.99773 0.00000 0.00000 -0.00123 -0.00123 -1.99896 D114 2.89730 0.00087 0.00000 0.02661 0.02658 2.92389 D115 -1.25564 -0.00012 0.00000 0.00171 0.00169 -1.25395 D116 -0.14004 0.00040 0.00000 0.03353 0.03354 -0.10649 D117 1.99020 -0.00058 0.00000 0.00864 0.00865 1.99885 Item Value Threshold Converged? Maximum Force 0.005309 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.096590 0.001800 NO RMS Displacement 0.017737 0.001200 NO Predicted change in Energy=-9.011456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:21:09 2009, MaxMem= 104857600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563752 2.010038 1.863489 2 1 0 -1.224989 1.127463 2.080057 3 1 0 -0.964735 2.894558 2.431769 4 6 0 -0.469811 2.138965 0.350799 5 1 0 -0.552430 3.238793 0.142942 6 1 0 -1.319033 1.632940 -0.180684 7 6 0 0.907796 1.717882 -0.132510 8 1 0 1.231478 0.805393 0.435343 9 1 0 0.871880 1.455807 -1.222244 10 6 0 1.917435 2.817807 0.148300 11 1 0 1.804945 3.129526 1.223060 12 1 0 1.670569 3.722356 -0.467622 13 6 0 3.357991 2.415811 -0.119150 14 1 0 3.571219 2.639434 -1.197277 15 1 0 3.501627 1.310548 0.009362 16 6 0 4.373860 3.160364 0.747948 17 1 0 5.293075 3.340689 0.131500 18 1 0 3.976603 4.176563 1.008746 19 6 0 4.797144 2.392441 1.994851 20 1 0 3.944778 1.748453 2.346581 21 1 0 5.633627 1.700369 1.712579 22 6 0 5.256011 3.265767 3.155139 23 1 0 6.130152 3.902274 2.856518 24 1 0 4.413927 3.960975 3.414344 25 6 0 5.613726 2.424892 4.378604 26 1 0 6.190500 1.543595 3.991524 27 1 0 6.273557 2.953245 5.117267 28 6 0 4.362377 1.840067 5.023897 29 1 0 4.494963 0.750620 5.268360 30 1 0 4.160619 2.382295 5.987738 31 6 0 3.256080 2.135850 4.080406 32 6 0 3.183230 1.609057 2.790667 33 6 0 2.222314 3.026618 4.364067 34 6 0 1.975252 1.948745 2.037691 35 1 0 3.977379 1.051191 2.330963 36 6 0 1.178233 3.130310 3.341940 37 1 0 2.201988 3.656703 5.233481 38 6 0 0.673602 1.938432 2.687567 39 1 0 2.043779 2.110229 0.974906 40 1 0 0.716866 4.085414 3.154015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123865 0.000000 3 H 1.125214 1.820455 0.000000 4 C 1.521078 2.140972 2.268548 0.000000 5 H 2.114296 2.943206 2.351005 1.122343 0.000000 6 H 2.211627 2.318469 2.922690 1.122370 1.808640 7 C 2.496962 3.129347 3.386217 1.519440 2.126336 8 H 2.591066 2.973725 3.629557 2.163318 3.031380 9 H 3.448181 3.925539 4.335316 2.177453 2.659216 10 C 3.122604 4.057557 3.677911 2.490136 2.505492 11 H 2.697059 3.731380 3.031059 2.629936 2.595344 12 H 3.654901 4.648483 4.004566 2.785349 2.355493 13 C 4.413115 5.244049 5.042058 3.866467 4.004670 14 H 5.182896 6.002548 5.814632 4.356252 4.377202 15 H 4.522652 5.163544 5.322174 4.071262 4.491253 16 C 5.191117 6.103630 5.604151 4.966098 4.963922 17 H 6.250827 7.154047 6.682100 5.890932 5.846404 18 H 5.102866 6.123829 5.299562 4.935109 4.705440 19 C 5.376123 6.154146 5.800196 5.523402 5.723969 20 H 4.541877 5.213746 5.042235 4.860477 5.225133 21 H 6.206946 6.892305 6.744012 6.268872 6.564892 22 C 6.092197 6.908799 6.273655 6.474492 6.543091 23 H 7.026736 7.899403 7.178672 7.276496 7.242969 24 H 5.566740 6.450309 5.570701 6.046150 5.990686 25 C 6.682750 7.330393 6.876548 7.301670 7.524942 26 H 7.096903 7.669181 7.446833 7.613743 7.946847 27 H 7.630564 8.293751 7.720636 8.297908 8.451009 28 C 5.855239 6.355522 6.017409 6.728836 7.066505 29 H 6.226546 6.559354 6.515444 7.124527 7.611641 30 H 6.282331 6.771214 6.259120 7.298984 7.556987 31 C 4.418333 5.009812 4.594445 5.271835 5.587921 32 C 3.880763 4.491024 4.357400 4.424756 4.860210 33 C 3.879238 4.550537 3.729410 4.913429 5.055899 34 C 2.545711 3.304215 3.113420 2.976595 3.412253 35 H 4.664739 5.208973 5.275666 4.988166 5.485636 36 C 2.544669 3.373310 2.340151 3.556085 3.638757 37 H 4.660222 5.299557 4.296346 5.769109 5.803021 38 C 1.488381 2.152066 1.914095 2.609232 3.109536 39 H 2.756599 3.587761 3.433480 2.590072 2.950614 40 H 2.759099 3.697791 2.183474 3.613154 3.375565 6 7 8 9 10 6 H 0.000000 7 C 2.228969 0.000000 8 H 2.751260 1.122436 0.000000 9 H 2.432349 1.121380 1.816574 0.000000 10 C 3.462205 1.519231 2.145400 2.196957 0.000000 11 H 3.737580 2.152948 2.520110 3.106679 1.124692 12 H 3.658650 2.170723 3.084934 2.518850 1.121833 13 C 4.742492 2.547693 2.724512 2.884298 1.519320 14 H 5.095200 3.012775 3.391687 2.947547 2.139485 15 H 4.835165 2.629450 2.364364 2.907494 2.191073 16 C 5.966944 3.856107 3.939311 4.364750 2.551656 17 H 6.836215 4.683362 4.797563 4.993232 3.415938 18 H 5.994041 4.094528 4.385122 4.692455 2.612807 19 C 6.535856 4.484164 4.202947 5.160880 3.447233 20 H 5.840215 3.920470 3.450245 4.718565 3.175859 21 H 7.206141 5.073277 4.670249 5.598859 4.183984 22 C 7.551493 5.666706 5.444961 6.454304 4.515290 23 H 8.358519 6.401474 6.280905 7.090199 5.124207 24 H 7.156173 5.468510 5.381462 6.349796 4.266890 25 C 8.335313 6.557118 6.113607 7.402279 5.631379 26 H 8.591181 6.704103 6.146809 7.448409 5.886686 27 H 9.351947 7.607738 7.208068 8.462259 6.609446 28 C 7.707723 6.207866 5.650479 7.165578 5.541225 29 H 8.017051 6.555361 5.831928 7.466723 6.093597 30 H 8.284778 6.962739 6.472679 7.978597 6.270612 31 C 6.272278 4.841260 4.376713 5.853628 4.209334 32 C 5.394430 3.705996 3.162715 4.633495 3.169451 33 C 5.927751 4.864150 4.620657 5.958018 4.231931 34 C 3.984122 2.429513 2.104275 3.476721 2.080483 35 H 5.890567 3.991932 3.345708 4.736361 3.482574 36 C 4.570267 3.760305 3.722416 4.871302 3.292934 37 H 6.768041 5.850454 5.665155 6.949065 5.161761 38 C 3.505822 2.838367 2.582154 3.944472 2.961131 39 H 3.587715 1.634247 1.628974 2.574700 1.095403 40 H 4.612996 4.054986 4.291217 5.107886 3.475991 11 12 13 14 15 11 H 0.000000 12 H 1.796638 0.000000 13 C 2.173216 2.162379 0.000000 14 H 3.036107 2.305989 1.121531 0.000000 15 H 2.767756 3.065469 1.121941 1.796318 0.000000 16 C 2.612663 3.016824 1.529120 2.167834 2.174424 17 H 3.661030 3.691498 2.159346 2.285212 2.710291 18 H 2.420396 2.775564 2.180614 2.719125 3.072200 19 C 3.176824 4.196178 2.557481 3.428349 2.605959 20 H 2.783621 4.121657 2.620976 3.673189 2.418829 21 H 4.115935 4.954546 3.007591 3.688174 2.756507 22 C 3.957442 5.117447 3.878901 4.708964 4.098373 23 H 4.687509 5.565084 4.330018 4.957435 4.661812 24 H 3.507110 4.759476 3.998514 4.870696 4.410324 25 C 4.996077 6.381050 5.031721 5.942080 4.979257 26 H 5.423344 6.712731 5.067693 5.914825 4.810610 27 H 5.929959 7.278050 6.017427 6.875651 6.039267 28 C 4.759152 6.398877 5.271737 6.322020 5.115354 29 H 5.409236 7.050525 5.752463 6.798925 5.381198 30 H 5.367467 7.047537 6.159498 7.213734 6.109328 31 C 3.355236 5.071036 4.210111 5.311012 4.161108 32 C 2.582419 4.167808 3.024637 4.137138 2.815340 33 C 3.170285 4.912605 4.664985 5.735678 4.852318 34 C 1.444601 3.084659 2.604243 3.672762 2.617486 35 H 3.204121 4.504284 2.872087 3.890496 2.383997 36 C 2.209620 3.886602 4.152228 5.154787 4.451490 37 H 4.064361 5.726193 5.614874 6.653140 5.872386 38 C 2.200777 3.759195 3.912991 4.896897 3.945218 39 H 1.075913 2.195251 1.737093 2.707676 1.922780 40 H 2.413757 3.762661 4.525122 5.401105 5.034244 16 17 18 19 20 16 C 0.000000 17 H 1.121375 0.000000 18 H 1.121824 1.789230 0.000000 19 C 1.524349 2.148767 2.197449 0.000000 20 H 2.175598 3.042976 2.772460 1.124706 0.000000 21 H 2.156179 2.303571 3.061478 1.121760 1.804572 22 C 2.565904 3.024794 2.659593 1.522999 2.162254 23 H 2.842720 2.905478 2.850837 2.190657 3.110441 24 H 2.784286 3.454667 2.454513 2.149911 2.501095 25 C 3.906385 4.356535 4.135755 2.519948 2.715157 26 H 4.053998 4.351403 4.553112 2.578504 2.791249 27 H 4.768930 5.096012 4.863379 3.499111 3.814635 28 C 4.475160 5.201310 4.661489 3.109544 2.711237 29 H 5.124027 5.807992 5.490911 3.674609 3.136107 30 H 5.301533 6.041234 5.295623 4.043317 3.702212 31 C 3.661193 4.603786 3.757494 2.605812 1.905395 32 C 2.827870 3.810665 3.224403 1.962583 0.892524 33 C 4.209911 5.238591 3.957030 3.555997 2.944629 34 C 2.980734 4.071735 3.166593 2.856883 2.003638 35 H 2.666785 3.436641 3.393555 1.607464 0.698198 36 C 4.116033 5.223323 3.790688 3.931363 3.248698 37 H 5.008331 5.973683 4.611713 4.338423 3.874652 38 C 4.352832 5.462539 4.328682 4.205898 3.294382 39 H 2.565847 3.575372 2.829610 2.949737 2.371955 40 H 4.474202 5.534609 3.903380 4.567109 4.066049 21 22 23 24 25 21 H 0.000000 22 C 2.161954 0.000000 23 H 2.530518 1.121801 0.000000 24 H 3.081236 1.122322 1.805560 0.000000 25 C 2.762792 1.527055 2.183139 2.174595 0.000000 26 H 2.351229 2.130419 2.618252 3.055008 1.122133 27 H 3.683899 2.232267 2.456055 2.715454 1.122567 28 C 3.549708 2.514650 3.474948 2.663000 1.524566 29 H 3.852552 3.372071 4.292289 3.708142 2.201474 30 H 4.572938 3.162914 3.999242 3.029645 2.168559 31 C 3.383634 2.476400 3.588655 2.261709 2.393943 32 C 2.678629 2.678423 3.734639 2.726739 3.015699 33 C 4.519555 3.274449 4.279098 2.564793 3.444410 34 C 3.681182 3.707643 4.663684 3.448388 4.352596 35 H 1.883345 2.686729 3.610999 3.135464 2.959311 36 C 4.954804 4.084301 5.035182 3.341401 4.609326 37 H 5.291516 3.714754 4.597905 2.880020 3.726678 38 C 5.060545 4.793632 5.801651 4.313805 5.244147 39 H 3.687703 4.050570 4.842555 3.872173 4.942539 40 H 5.651612 4.612555 5.424547 3.708304 5.313774 26 27 28 29 30 26 H 0.000000 27 H 1.805909 0.000000 28 C 2.120312 2.213706 0.000000 29 H 2.265826 2.835099 1.124382 0.000000 30 H 2.967947 2.355464 1.124147 1.814292 0.000000 31 C 2.994910 3.293688 1.483764 2.205658 2.125286 32 C 3.238829 4.095123 2.535956 2.931982 3.431392 33 C 4.252605 4.121318 2.534394 3.341084 2.609307 34 C 4.663682 5.382215 3.824606 4.268685 4.535049 35 H 2.810308 4.080899 2.832392 2.997755 3.895820 36 C 5.297399 5.398654 3.825243 4.513835 4.056402 37 H 4.681443 4.133526 2.830437 3.701927 2.455454 38 C 5.682637 6.188116 4.367514 4.761742 4.821558 39 H 5.159104 5.980038 4.673673 5.127434 5.448258 40 H 6.092859 6.001082 4.672023 5.464917 4.773890 31 32 33 34 35 31 C 0.000000 32 C 1.395079 0.000000 33 C 1.393773 2.325602 0.000000 34 C 2.418308 1.463411 2.575825 0.000000 35 H 2.181125 1.073878 3.334077 2.213623 0.000000 36 C 2.419035 2.576456 1.464786 1.931942 3.630430 37 H 2.180295 3.335120 1.073918 3.630647 4.285477 38 C 2.940776 2.533249 2.528499 1.454901 3.439375 39 H 3.333836 2.201479 3.515403 1.077165 2.588293 40 H 3.332658 3.513875 2.202645 2.719387 4.529334 36 37 38 39 40 36 C 0.000000 37 H 2.214292 0.000000 38 C 1.450320 3.430757 0.000000 39 H 2.718931 4.533439 2.200025 0.000000 40 H 1.077218 2.591053 2.197493 3.226542 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): 0.9768128 0.4551442 0.3436621 Leave Link 202 at Tue Nov 17 21:21:10 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 21:21:10 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= 580.849127375 ECS= 7.235842467 EG= 0.827664635 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.912634477 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.3524859857 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:21:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:21:10 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:21:10 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:21:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.844546366760028 DIIS: error= 2.57D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.844546366760028 IErMin= 1 ErrMin= 2.57D-03 ErrMax= 2.57D-03 EMaxC= 1.00D-01 BMatC= 6.01D-04 BMatP= 6.01D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.27D-04 MaxDP=5.41D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.842424644474818 Delta-E= -0.002121722285 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.842424644474818 IErMin= 2 ErrMin= 1.12D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 9.36D-05 BMatP= 6.01D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: -0.497D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.491D+00 0.149D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=3.78D-04 MaxDP=4.68D-03 DE=-2.12D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.841873813200891 Delta-E= -0.000550831274 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.841873813200891 IErMin= 3 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 7.92D-06 BMatP= 9.36D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: 0.240D+00-0.897D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.239D+00-0.893D+00 0.165D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=2.55D-03 DE=-5.51D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.841798743570848 Delta-E= -0.000075069630 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.841798743570848 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 7.92D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.101D+00 0.402D+00-0.973D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.101D+00 0.401D+00-0.971D+00 0.167D+01 Gap= 0.221 Goal= None Shift= 0.000 RMSDP=7.65D-05 MaxDP=1.14D-03 DE=-7.51D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.841785807632391 Delta-E= -0.000012935938 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.841785807632391 IErMin= 5 ErrMin= 6.17D-05 ErrMax= 6.17D-05 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.779D-01-0.633D-01-0.525D+00 0.153D+01 Coeff: -0.231D-01 0.779D-01-0.633D-01-0.525D+00 0.153D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=5.87D-04 DE=-1.29D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.841782311209499 Delta-E= -0.000003496423 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.841782311209499 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.578D-01 0.879D-01 0.158D+00-0.910D+00 0.171D+01 Coeff: 0.157D-01-0.578D-01 0.879D-01 0.158D+00-0.910D+00 0.171D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=3.83D-04 DE=-3.50D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.841781134447047 Delta-E= -0.000001176762 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.841781134447047 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 2.73D-08 BMatP= 5.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.411D-01-0.881D-01 0.994D-01 0.893D-01-0.823D+00 Coeff-Com: 0.169D+01 Coeff: -0.107D-01 0.411D-01-0.881D-01 0.994D-01 0.893D-01-0.823D+00 Coeff: 0.169D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=3.43D-04 DE=-1.18D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.841780414810614 Delta-E= -0.000000719636 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.841780414810614 IErMin= 8 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 2.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.405D-02 0.156D-01-0.339D-01 0.486D-01-0.137D-01-0.824D-01 Coeff-Com: -0.531D+00 0.160D+01 Coeff: -0.405D-02 0.156D-01-0.339D-01 0.486D-01-0.137D-01-0.824D-01 Coeff: -0.531D+00 0.160D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=3.33D-04 DE=-7.20D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.841779870421988 Delta-E= -0.000000544389 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.841779870421988 IErMin= 9 ErrMin= 1.44D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.512D-02 0.193D-01-0.403D-01 0.486D-01 0.917D-02-0.873D-01 Coeff-Com: -0.174D+00-0.349D+00 0.158D+01 Coeff: -0.512D-02 0.193D-01-0.403D-01 0.486D-01 0.917D-02-0.873D-01 Coeff: -0.174D+00-0.349D+00 0.158D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=3.53D-04 DE=-5.44D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.841779430132533 Delta-E= -0.000000440289 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.841779430132533 IErMin=10 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-02 0.164D-01-0.375D-01 0.652D-01-0.560D-01-0.362D-02 Coeff-Com: 0.888D-01-0.561D+00 0.274D+00 0.122D+01 Coeff: -0.424D-02 0.164D-01-0.375D-01 0.652D-01-0.560D-01-0.362D-02 Coeff: 0.888D-01-0.561D+00 0.274D+00 0.122D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=2.80D-04 DE=-4.40D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.841779171704616 Delta-E= -0.000000258428 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.841779171704616 IErMin=11 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.880D-02-0.195D-01 0.322D-01-0.288D-01-0.721D-02 Coeff-Com: 0.785D-01-0.433D-01-0.555D+00 0.939D-01 0.144D+01 Coeff: -0.231D-02 0.880D-02-0.195D-01 0.322D-01-0.288D-01-0.721D-02 Coeff: 0.785D-01-0.433D-01-0.555D+00 0.939D-01 0.144D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=3.22D-04 DE=-2.58D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.841778985081533 Delta-E= -0.000000186623 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.841778985081533 IErMin=12 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 5.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.946D-02-0.204D-01 0.311D-01-0.219D-01-0.351D-01 Coeff-Com: 0.120D+00-0.185D-01-0.136D+00-0.400D+00 0.570D+00 0.904D+00 Coeff: -0.250D-02 0.946D-02-0.204D-01 0.311D-01-0.219D-01-0.351D-01 Coeff: 0.120D+00-0.185D-01-0.136D+00-0.400D+00 0.570D+00 0.904D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=1.14D-04 DE=-1.87D-07 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.841778934541139 Delta-E= -0.000000050540 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.841778934541139 IErMin=13 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 8.95D-10 BMatP= 3.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-03-0.114D-02 0.185D-02 0.134D-02-0.835D-02 0.523D-02 Coeff-Com: -0.468D-02 0.156D-01 0.185D-01-0.366D-01-0.454D+00 0.240D-01 Coeff-Com: 0.144D+01 Coeff: 0.335D-03-0.114D-02 0.185D-02 0.134D-02-0.835D-02 0.523D-02 Coeff: -0.468D-02 0.156D-01 0.185D-01-0.366D-01-0.454D+00 0.240D-01 Coeff: 0.144D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.94D-04 DE=-5.05D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.841778898383154 Delta-E= -0.000000036158 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.841778898383154 IErMin=14 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 8.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.265D-03-0.204D-03 0.450D-02-0.110D-01-0.159D-02 Coeff-Com: 0.229D-01 0.124D-01 0.930D-04-0.233D-01-0.284D+00-0.143D+00 Coeff-Com: 0.940D+00 0.483D+00 Coeff: 0.122D-03-0.265D-03-0.204D-03 0.450D-02-0.110D-01-0.159D-02 Coeff: 0.229D-01 0.124D-01 0.930D-04-0.233D-01-0.284D+00-0.143D+00 Coeff: 0.940D+00 0.483D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.18D-05 DE=-3.62D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.841778894142408 Delta-E= -0.000000004241 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.841778894142408 IErMin=15 ErrMin= 9.30D-07 ErrMax= 9.30D-07 EMaxC= 1.00D-01 BMatC= 8.72D-11 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-04 0.200D-03-0.192D-03-0.107D-02 0.327D-02-0.381D-02 Coeff-Com: 0.348D-02 0.534D-02 0.609D-02-0.632D-02 0.102D+00 0.234D-01 Coeff-Com: -0.567D+00-0.521D-01 0.149D+01 Coeff: -0.670D-04 0.200D-03-0.192D-03-0.107D-02 0.327D-02-0.381D-02 Coeff: 0.348D-02 0.534D-02 0.609D-02-0.632D-02 0.102D+00 0.234D-01 Coeff: -0.567D+00-0.521D-01 0.149D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=4.09D-05 DE=-4.24D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.841778892168236 Delta-E= -0.000000001974 Rises=F Damp=F DIIS: error= 5.25D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.841778892168236 IErMin=16 ErrMin= 5.25D-07 ErrMax= 5.25D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-04-0.139D-03 0.416D-03-0.135D-02 0.277D-02-0.427D-02 Coeff-Com: 0.454D-02 0.369D-02-0.242D-03-0.517D-02 0.337D-01 0.162D-01 Coeff-Com: -0.185D+00-0.722D-01 0.355D+00 0.851D+00 Coeff: 0.262D-04-0.139D-03 0.416D-03-0.135D-02 0.277D-02-0.427D-02 Coeff: 0.454D-02 0.369D-02-0.242D-03-0.517D-02 0.337D-01 0.162D-01 Coeff: -0.185D+00-0.722D-01 0.355D+00 0.851D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=7.69D-06 DE=-1.97D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.841778891954732 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.841778891954732 IErMin=17 ErrMin= 3.39D-07 ErrMax= 3.39D-07 EMaxC= 1.00D-01 BMatC= 5.85D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-04-0.142D-03 0.261D-03-0.209D-03-0.136D-03 0.292D-03 Coeff-Com: 0.107D-02-0.130D-02 0.324D-05 0.137D-03-0.213D-01-0.531D-02 Coeff-Com: 0.108D+00 0.382D-01-0.420D+00-0.257D+00 0.156D+01 Coeff: 0.430D-04-0.142D-03 0.261D-03-0.209D-03-0.136D-03 0.292D-03 Coeff: 0.107D-02-0.130D-02 0.324D-05 0.137D-03-0.213D-01-0.531D-02 Coeff: 0.108D+00 0.382D-01-0.420D+00-0.257D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.91D-07 MaxDP=9.19D-06 DE=-2.14D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.841778891851391 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.841778891851391 IErMin=18 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 9.42D-13 BMatP= 5.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.710D-04 0.182D-03-0.349D-03 0.402D-03-0.537D-04 Coeff-Com: -0.123D-02 0.132D-02-0.475D-03 0.172D-03 0.231D-02 0.162D-02 Coeff-Com: -0.129D-01-0.799D-02 0.739D-01 0.476D-01-0.524D+00 0.142D+01 Coeff: 0.176D-04-0.710D-04 0.182D-03-0.349D-03 0.402D-03-0.537D-04 Coeff: -0.123D-02 0.132D-02-0.475D-03 0.172D-03 0.231D-02 0.162D-02 Coeff: -0.129D-01-0.799D-02 0.739D-01 0.476D-01-0.524D+00 0.142D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.14D-08 MaxDP=2.26D-06 DE=-1.03D-10 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.841778891839795 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.04D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.841778891839795 IErMin=19 ErrMin= 5.04D-08 ErrMax= 5.04D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 9.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-05-0.105D-04 0.244D-04-0.713D-04 0.123D-03-0.202D-04 Coeff-Com: 0.135D-03-0.562D-03 0.193D-03 0.166D-03 0.862D-03 0.235D-03 Coeff-Com: -0.353D-02-0.877D-03 0.130D-01 0.663D-02-0.283D-01-0.473D+00 Coeff-Com: 0.148D+01 Coeff: 0.245D-05-0.105D-04 0.244D-04-0.713D-04 0.123D-03-0.202D-04 Coeff: 0.135D-03-0.562D-03 0.193D-03 0.166D-03 0.862D-03 0.235D-03 Coeff: -0.353D-02-0.877D-03 0.130D-01 0.663D-02-0.283D-01-0.473D+00 Coeff: 0.148D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=1.05D-06 DE=-1.16D-11 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.841778891836157 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= 0.841778891836157 IErMin=20 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 2.75D-14 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-06-0.248D-05 0.611D-05-0.659D-05-0.513D-05-0.323D-05 Coeff-Com: 0.336D-05 0.638D-04-0.891D-04-0.708D-05 0.194D-03 0.303D-04 Coeff-Com: -0.691D-03-0.111D-04 0.140D-02-0.727D-03 0.142D-02 0.963D-01 Coeff-Com: -0.589D+00 0.149D+01 Coeff: 0.747D-06-0.248D-05 0.611D-05-0.659D-05-0.513D-05-0.323D-05 Coeff: 0.336D-05 0.638D-04-0.891D-04-0.708D-05 0.194D-03 0.303D-04 Coeff: -0.691D-03-0.111D-04 0.140D-02-0.727D-03 0.142D-02 0.963D-01 Coeff: -0.589D+00 0.149D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=3.28D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 3: E= 0.841778891839454 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.35D-09 at cycle 21 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.841778891836157 IErMin=20 ErrMin= 4.35D-09 ErrMax= 4.35D-09 EMaxC= 1.00D-01 BMatC= 3.55D-15 BMatP= 2.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.13D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.14D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-3.14D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.14D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.14D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.911D-07-0.162D-04 0.290D-04 0.185D-04-0.984D-04 0.797D-05 Coeff-Com: 0.295D-03 0.551D-04-0.106D-02-0.144D-03 0.344D-02-0.112D-01 Coeff-Com: 0.788D-01-0.510D+00 0.144D+01 Coeff: -0.911D-07-0.162D-04 0.290D-04 0.185D-04-0.984D-04 0.797D-05 Coeff: 0.295D-03 0.551D-04-0.106D-02-0.144D-03 0.344D-02-0.112D-01 Coeff: 0.788D-01-0.510D+00 0.144D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=9.08D-08 DE= 3.30D-12 OVMax= 0.00D+00 Cycle 22 Pass 2 IDiag 1: RMSDP=4.89D-09 MaxDP=9.08D-08 DE= 3.30D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.841778891839 A.U. after 22 cycles Convg = 0.4885D-08 -V/T = 1.0058 KE=-1.449056890065D+02 PE=-1.146505772319D+03 EE= 6.159007542314D+02 Leave Link 502 at Tue Nov 17 21:21:11 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:21:11 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:21:11 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 203.9336538181 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:21:11 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 1.725D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:21:12 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:21:12 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.909561138913 Leave Link 401 at Tue Nov 17 21:21:13 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:21:15 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000155 CU -0.000111 UV -0.000174 TOTAL -230.569643 ITN= 1 MaxIt= 64 E= -230.5692021555 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5697659945 DE=-5.64D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5698371034 DE=-7.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5698447317 DE=-7.63D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5698426195 DE= 2.11D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5698391749 DE= 3.44D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5698366373 DE= 2.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5698348015 DE= 1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5698336413 DE= 1.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5698328842 DE= 7.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5698324147 DE= 4.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5698321167 DE= 2.98D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5698319315 DE= 1.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5698318146 DE= 1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5698317414 DE= 7.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5698316951 DE= 4.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5698316659 DE= 2.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5698316473 DE= 1.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5698316354 DE= 1.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5698316278 DE= 7.62D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5725049096 ( 1) 0.8017679 ( 4) 0.3152788 ( 3)-0.2314969 ( 2) 0.2101303 ( 13)-0.1545476 ( 9)-0.1412006 ( 31)-0.1324880 ( 64) 0.1015752 ( 6)-0.0887132 ( 36) 0.0800937 ( 20) 0.0720167 ( 17) 0.0698275 ( 30)-0.0644779 ( 69)-0.0624175 ( 101)-0.0617218 ( 43)-0.0595927 ( 47)-0.0538309 ( 41) 0.0507800 ( 73) 0.0488359 ( 23) 0.0463370 ( 5)-0.0403979 ( 67) 0.0397130 ( 24) 0.0385860 ( 57)-0.0371761 ( 78)-0.0362557 ( 22) 0.0357650 ( 37) 0.0352862 ( 105)-0.0349564 ( 42)-0.0334326 ( 33) 0.0319709 ( 48)-0.0319565 ( 62)-0.0313188 ( 58) 0.0291081 ( 21)-0.0289601 ( 38)-0.0288084 ( 7)-0.0280657 ( 60)-0.0277003 ( 84) 0.0276576 ( 137)-0.0275527 ( 113) 0.0261056 ( 50)-0.0249748 ( 71)-0.0239571 ( 70)-0.0234746 ( 85) 0.0231487 ( 14)-0.0231393 ( 34)-0.0226641 ( 46) 0.0217690 ( 88) 0.0217542 ( 90)-0.0217238 ( 135) 0.0216419 ( ( 2) EIGENVALUE -230.5698316229 ( 4) 0.8191033 ( 1)-0.3072688 ( 6)-0.2274129 ( 20) 0.1856368 ( 47)-0.1376972 ( 24) 0.0986431 ( 5)-0.0979784 ( 37) 0.0923765 ( 22) 0.0914230 ( 3) 0.0903998 ( 2)-0.0827268 ( 58) 0.0751692 ( 21)-0.0727723 ( 137)-0.0715707 ( 7)-0.0710852 ( 113) 0.0679437 ( 13) 0.0631059 ( 71)-0.0626729 ( 70)-0.0612295 ( 9) 0.0561349 ( 106) 0.0527255 ( 31) 0.0517664 ( 76) 0.0488638 ( 19)-0.0447007 ( 45) 0.0404563 ( 64)-0.0392362 ( 26) 0.0375730 ( 99)-0.0332153 ( 36)-0.0323302 ( 107)-0.0296591 ( 28) 0.0293835 ( 32)-0.0291392 ( 17)-0.0284783 ( 39)-0.0279932 ( 66) 0.0266666 ( 30) 0.0260524 ( 154)-0.0242441 ( 69) 0.0241678 ( 166)-0.0236367 ( 101) 0.0236124 ( 56) 0.0229954 ( 43) 0.0229881 ( 125)-0.0226933 ( 72)-0.0219031 ( 63) 0.0215324 ( 68) 0.0205768 ( 149) 0.0204906 ( 41)-0.0204068 ( 108)-0.0193615 ( 52)-0.0191714 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192141D+01 2 -0.489103D-02 0.108699D+01 3 0.139524D-02 -0.158375D+00 0.182063D+01 4 -0.503012D-01 0.687631D+00 -0.309126D+00 0.939806D+00 5 -0.323015D-01 -0.263548D+00 0.219691D+00 0.100449D+00 0.140647D+00 6 0.479852D-03 0.671280D-01 0.505552D-01 -0.245374D-01 0.172242D-02 6 6 0.905207D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193609D+01 2 0.489120D-02 0.172880D+01 3 -0.139517D-02 0.158375D+00 0.175572D+01 4 0.503012D-01 -0.687631D+00 0.309126D+00 0.356911D+00 5 0.323018D-01 0.263548D+00 -0.219691D+00 -0.100449D+00 0.148193D+00 6 -0.479775D-03 -0.671279D-01 -0.505552D-01 0.245374D-01 -0.172254D-02 6 6 0.742835D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192875D+01 2 0.847211D-07 0.140789D+01 3 0.328436D-07 -0.755246D-07 0.178818D+01 4 -0.237629D-07 -0.725866D-07 0.524537D-07 0.648359D+00 5 0.104553D-06 -0.484597D-07 -0.360615D-07 -0.820403D-07 0.144420D+00 6 0.386606D-07 0.535179D-07 0.446750D-08 0.274118D-08 -0.570955D-07 6 6 0.824021D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:26:32 2009, MaxMem= 104857600 cpu: 317.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:26:32 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:26:33 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= -0.0026733 Derivative Coupling 0.0004644174 -0.0012614293 -0.0019749113 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004071641 -0.0004704774 -0.0004417846 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0106679754 -0.0262945977 -0.0259338104 0.0114715653 0.0092398149 0.0293815800 -0.0419627132 0.0234756732 -0.0181411457 -0.0326490290 -0.0200877356 -0.0123441252 -0.0023682536 -0.0020869579 -0.0004322580 0.0165612360 0.0166551553 0.0741274577 0.0052545351 0.0070121419 -0.0050211441 0.0386099219 0.0054276851 -0.0414569102 0.0016538904 -0.0079472016 -0.0040146815 -0.0081107098 -0.0036620709 0.0062517334 Unscaled Gradient Difference -0.0027835290 0.0030135179 0.0018504684 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004408307 0.0007349916 0.0011565865 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0399050977 0.0362943777 0.0470001685 -0.0512197352 0.0010178018 -0.0849505741 0.0510323427 -0.0287723251 -0.0007932221 0.1171332808 -0.1001459648 0.0027917454 0.0078371333 0.0168398996 -0.0065549490 -0.0750627191 -0.0208623860 0.0064395624 -0.0050003597 -0.0016587366 -0.0001277428 0.0172406873 0.1113058271 0.0204055305 -0.0071937929 -0.0215505692 -0.0024341947 -0.0116373799 0.0037835659 0.0152166210 Gradient of iOther State 0.0008296326 -0.0018360173 -0.0011546787 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001570585 -0.0003697096 -0.0005496066 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0254863056 -0.0135596877 -0.0234335915 0.0336004774 -0.0064660245 0.0512983515 -0.0176375314 0.0090387388 0.0106557393 -0.0749888401 0.0941808314 0.0056367542 -0.0048625994 -0.0123507601 0.0055901867 0.0520728215 0.0051562916 -0.0496158909 0.0010335713 -0.0026934322 0.0030234406 -0.0347750148 -0.0919737010 0.0101976851 0.0050227784 0.0217976077 0.0041971144 0.0140613403 -0.0009241370 -0.0158455042 Gradient of iVec State. -0.0019538963 0.0011775006 0.0006957898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002837723 0.0003652820 0.0006069800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0144187921 0.0227346900 0.0235665769 -0.0176192577 -0.0054482227 -0.0336522226 0.0333948114 -0.0197335863 0.0098625172 0.0421444406 -0.0059651334 0.0084284996 0.0029745340 0.0044891395 -0.0009647623 -0.0229898976 -0.0157060944 -0.0431763285 -0.0039667884 -0.0043521688 0.0028956978 -0.0175343275 0.0193321261 0.0306032156 -0.0021710145 0.0002470385 0.0017629197 0.0024239604 0.0028594289 -0.0006288832 The angle between DerCp and UGrDif has cos=-0.335 and it is: 1.913 rad or :109.60 degrees. The length**2 of DerCp is:0.0164 and GrDif is:0.0627 But the length of DerCp is:0.1282 and GrDif is:0.2504 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1282) and UGrDif(L=0.2504) is 109.60 degs Angle of Force (L=0.1029) and UGrDif(L=0.2504) is 44.27 degs Angle of Force (L=0.1029) and DerCp (L=0.1282) is 153.67 degs Projected Gradient of iVec State. -0.0011425636 -0.0001513389 -0.0008329287 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000428151 -0.0000554982 0.0001221197 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0004063043 0.0001380370 -0.0008757033 -0.0009526045 -0.0001575694 0.0001391847 -0.0013410418 -0.0002580629 -0.0007568435 0.0002207182 0.0013757084 0.0005615667 0.0000603837 0.0000098329 0.0000397799 0.0012864702 -0.0018024273 -0.0003993984 0.0001153868 0.0001307026 -0.0000612152 0.0020745410 0.0011391086 0.0020604839 0.0001951734 -0.0003254500 -0.0001525934 -0.0001529742 -0.0000430429 0.0001555475 Projected Ivec Gradient: RMS= 0.00045 MAX= 0.00207 Leave Link 1003 at Tue Nov 17 21:27:54 2009, MaxMem= 104857600 cpu: 80.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.043176328 RMS 0.009396881 Leave Link 716 at Tue Nov 17 21:27:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:27:55 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.486102963 ECS= 2.215814967 EG= 0.229936091 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.931854020 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 120.2162758550 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:27:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:27:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:27:57 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:27:57 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= 0.212737845415219 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212737845415219 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-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=9.05D-04 MaxDP=5.74D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212073615533967 Delta-E= -0.000664229881 Rises=F Damp=F DIIS: error= 1.11D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212073615533967 IErMin= 2 ErrMin= 1.11D-03 ErrMax= 1.11D-03 EMaxC= 1.00D-01 BMatC= 3.09D-05 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: -0.696D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.689D+00 0.169D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.74D-04 MaxDP=5.16D-03 DE=-6.64D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.211863714481652 Delta-E= -0.000209901052 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.211863714481652 IErMin= 3 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 3.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: 0.303D+00-0.866D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.303D+00-0.864D+00 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=1.39D-03 DE=-2.10D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.211851672001814 Delta-E= -0.000012042480 Rises=F Damp=F DIIS: error= 5.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.211851672001814 IErMin= 4 ErrMin= 5.19D-05 ErrMax= 5.19D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D+00 0.594D+00-0.119D+01 0.180D+01 Coeff: -0.203D+00 0.594D+00-0.119D+01 0.180D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=6.32D-04 DE=-1.20D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.211849155036603 Delta-E= -0.000002516965 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.211849155036603 IErMin= 5 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D+00-0.666D+00 0.136D+01-0.246D+01 0.254D+01 Coeff: 0.228D+00-0.666D+00 0.136D+01-0.246D+01 0.254D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=7.58D-04 DE=-2.52D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.211847110920175 Delta-E= -0.000002044116 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.211847110920175 IErMin= 6 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 5.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.336D+00-0.694D+00 0.144D+01-0.267D+01 0.271D+01 Coeff: -0.115D+00 0.336D+00-0.694D+00 0.144D+01-0.267D+01 0.271D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=9.74D-04 DE=-2.04D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.211845587356280 Delta-E= -0.000001523564 Rises=F Damp=F DIIS: error= 1.00D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.211845587356280 IErMin= 7 ErrMin= 1.00D-05 ErrMax= 1.00D-05 EMaxC= 1.00D-01 BMatC= 8.09D-09 BMatP= 2.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-02 0.160D-01-0.269D-01-0.144D-01 0.470D+00-0.120D+01 Coeff-Com: 0.176D+01 Coeff: -0.608D-02 0.160D-01-0.269D-01-0.144D-01 0.470D+00-0.120D+01 Coeff: 0.176D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=4.54D-04 DE=-1.52D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.211845278077703 Delta-E= -0.000000309279 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.211845278077703 IErMin= 8 ErrMin= 4.20D-06 ErrMax= 4.20D-06 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 8.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01-0.606D-01 0.119D+00-0.205D+00 0.188D+00 0.322D-01 Coeff-Com: -0.699D+00 0.160D+01 Coeff: 0.212D-01-0.606D-01 0.119D+00-0.205D+00 0.188D+00 0.322D-01 Coeff: -0.699D+00 0.160D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=1.81D-04 DE=-3.09D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.211845233932593 Delta-E= -0.000000044145 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.211845233932593 IErMin= 9 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-02 0.112D-01-0.216D-01 0.410D-01-0.393D-01-0.276D-02 Coeff-Com: 0.139D+00-0.541D+00 0.142D+01 Coeff: -0.396D-02 0.112D-01-0.216D-01 0.410D-01-0.393D-01-0.276D-02 Coeff: 0.139D+00-0.541D+00 0.142D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.60D-06 MaxDP=3.41D-05 DE=-4.41D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.211845231125807 Delta-E= -0.000000002807 Rises=F Damp=F DIIS: error= 5.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.211845231125807 IErMin=10 ErrMin= 5.35D-07 ErrMax= 5.35D-07 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 2.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-04 0.392D-03-0.118D-02-0.420D-03-0.769D-03 0.129D-01 Coeff-Com: -0.487D-01 0.160D+00-0.620D+00 0.150D+01 Coeff: -0.852D-04 0.392D-03-0.118D-02-0.420D-03-0.769D-03 0.129D-01 Coeff: -0.487D-01 0.160D+00-0.620D+00 0.150D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=8.02D-06 DE=-2.81D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.211845230854664 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.211845230854664 IErMin=11 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-03-0.196D-02 0.411D-02-0.600D-02 0.825D-02-0.123D-01 Coeff-Com: 0.247D-01-0.792D-01 0.294D+00-0.907D+00 0.167D+01 Coeff: 0.651D-03-0.196D-02 0.411D-02-0.600D-02 0.825D-02-0.123D-01 Coeff: 0.247D-01-0.792D-01 0.294D+00-0.907D+00 0.167D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.02D-07 MaxDP=3.83D-06 DE=-2.71D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.211845230821211 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.211845230821211 IErMin=12 ErrMin= 5.95D-08 ErrMax= 5.95D-08 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 2.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.313D-03 0.937D-03-0.195D-02 0.306D-02-0.385D-02 0.476D-02 Coeff-Com: -0.775D-02 0.254D-01-0.103D+00 0.335D+00-0.776D+00 0.152D+01 Coeff: -0.313D-03 0.937D-03-0.195D-02 0.306D-02-0.385D-02 0.476D-02 Coeff: -0.775D-02 0.254D-01-0.103D+00 0.335D+00-0.776D+00 0.152D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=6.59D-07 DE=-3.35D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.211845230819534 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.211845230819534 IErMin=13 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 1.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.422D-03 0.869D-03-0.143D-02 0.170D-02-0.176D-02 Coeff-Com: 0.220D-02-0.719D-02 0.308D-01-0.103D+00 0.254D+00-0.691D+00 Coeff-Com: 0.152D+01 Coeff: 0.142D-03-0.422D-03 0.869D-03-0.143D-02 0.170D-02-0.176D-02 Coeff: 0.220D-02-0.719D-02 0.308D-01-0.103D+00 0.254D+00-0.691D+00 Coeff: 0.152D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=1.70D-07 DE=-1.68D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.211845230819634 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.44D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.211845230819534 IErMin=14 ErrMin= 3.44D-09 ErrMax= 3.44D-09 EMaxC= 1.00D-01 BMatC= 8.12D-16 BMatP= 1.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-04 0.131D-03-0.268D-03 0.450D-03-0.530D-03 0.541D-03 Coeff-Com: -0.593D-03 0.200D-02-0.895D-02 0.310D-01-0.782D-01 0.245D+00 Coeff-Com: -0.749D+00 0.156D+01 Coeff: -0.442D-04 0.131D-03-0.268D-03 0.450D-03-0.530D-03 0.541D-03 Coeff: -0.593D-03 0.200D-02-0.895D-02 0.310D-01-0.782D-01 0.245D+00 Coeff: -0.749D+00 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=2.71D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=5.60D-09 MaxDP=2.71D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.211845230820 A.U. after 15 cycles Convg = 0.5602D-08 -V/T = 1.0043 KE=-4.945486891489D+01 PE=-1.700922887984D+02 EE= 9.954272708917D+01 Leave Link 502 at Tue Nov 17 21:27:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:27:57 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 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.211845230820 ONIOM: gridpoint 2 method: high system: model energy: -230.569831622872 ONIOM: gridpoint 3 method: low system: real energy: 0.841778891839 ONIOM: extrapolated energy = -229.939897961852 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=0.1284) and UGrDif(L=0.2509) is 109.75 degs Angle of Force (L=0.1032) and UGrDif(L=0.2509) is 44.21 degs Angle of Force (L=0.1032) and DerCp (L=0.1284) is 153.79 degs Conical Intersection: SCoef= 0.02131308 EDif= -0.00267329 (' Scaled Projected Gradient of iVec State. ') -0.0008705019 -0.0000628289 -0.0005746983 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000242407 -0.0000288389 0.0001063487 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0012548480 0.0008987377 0.0001683373 -0.0020547453 -0.0001308330 -0.0016834839 -0.0002585274 -0.0008684842 -0.0007832678 0.0027379033 -0.0008009364 0.0006156540 0.0002287093 0.0003730525 -0.0001022394 -0.0003288492 -0.0022452220 -0.0002222371 0.0000099013 0.0000984016 -0.0000665430 0.0021351770 0.0035257145 0.0022615198 0.0000403999 -0.0007956968 -0.0002073010 -0.0004088596 0.0000369339 0.0004879106 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:27:57 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 0.000870502 0.000062829 0.000574698 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 -0.000024241 0.000028839 -0.000106349 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.001254848 -0.000898738 -0.000168337 32 6 0.002054745 0.000130833 0.001683484 33 6 0.000258527 0.000868484 0.000783268 34 6 -0.002737903 0.000800936 -0.000615654 35 1 -0.000228709 -0.000373052 0.000102239 36 6 0.000328849 0.002245222 0.000222237 37 1 -0.000009901 -0.000098402 0.000066543 38 6 -0.002135177 -0.003525714 -0.002261520 39 1 -0.000040400 0.000795697 0.000207301 40 1 0.000408860 -0.000036934 -0.000487911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525714 RMS 0.000639942 Leave Link 716 at Tue Nov 17 21:27:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676737 RMS 0.000324716 Search for a local minimum. Step number 26 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 Eigenvalues --- 0.00183 0.00496 0.00513 0.00525 0.00542 Eigenvalues --- 0.00787 0.00871 0.01074 0.01271 0.01518 Eigenvalues --- 0.01687 0.01896 0.02022 0.02152 0.02170 Eigenvalues --- 0.02564 0.02843 0.03094 0.03524 0.03557 Eigenvalues --- 0.03603 0.03686 0.03841 0.04252 0.04377 Eigenvalues --- 0.04580 0.04765 0.04938 0.04942 0.04966 Eigenvalues --- 0.05008 0.05120 0.05287 0.05503 0.06313 Eigenvalues --- 0.06850 0.07721 0.07947 0.08022 0.08125 Eigenvalues --- 0.08207 0.08335 0.08497 0.08589 0.08644 Eigenvalues --- 0.08650 0.08743 0.09793 0.10079 0.10552 Eigenvalues --- 0.12006 0.12188 0.12267 0.12364 0.12419 Eigenvalues --- 0.12479 0.12955 0.13991 0.14101 0.15896 Eigenvalues --- 0.15961 0.16026 0.16157 0.16426 0.17705 Eigenvalues --- 0.18298 0.19899 0.21634 0.21834 0.21902 Eigenvalues --- 0.21940 0.22138 0.23444 0.23613 0.29277 Eigenvalues --- 0.29914 0.30146 0.30215 0.30434 0.30591 Eigenvalues --- 0.30632 0.30674 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 0.34873 0.36256 Eigenvalues --- 0.36483 0.36489 0.36495 0.37245 0.39979 Eigenvalues --- 0.42421 0.45009 0.89985 1.603361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 83.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01401365 RMS(Int)= 0.00007538 Iteration 2 RMS(Cart)= 0.00011524 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00000 0.00000 0.00001 0.00001 2.12380 R2 2.12635 0.00000 0.00000 -0.00003 -0.00003 2.12632 R3 2.87442 -0.00003 0.00000 -0.00030 -0.00030 2.87412 R4 2.81263 -0.00109 0.00000 -0.00278 -0.00279 2.80985 R5 2.12092 0.00000 0.00000 -0.00001 -0.00001 2.12092 R6 2.12097 0.00000 0.00000 0.00001 0.00001 2.12098 R7 2.87133 0.00002 0.00000 0.00006 0.00007 2.87139 R8 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R9 2.11910 0.00000 0.00000 0.00001 0.00001 2.11911 R10 2.87093 0.00004 0.00000 0.00010 0.00010 2.87103 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87110 0.00003 0.00000 0.00005 0.00005 2.87115 R14 2.11939 0.00000 0.00000 0.00000 0.00000 2.11938 R15 2.12016 0.00000 0.00000 -0.00001 -0.00001 2.12015 R16 2.88962 0.00005 0.00000 -0.00016 -0.00016 2.88946 R17 2.11909 0.00000 0.00000 0.00000 0.00000 2.11910 R18 2.11994 0.00000 0.00000 0.00001 0.00001 2.11995 R19 2.88060 0.00004 0.00000 -0.00006 -0.00006 2.88054 R20 2.12539 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87805 0.00004 0.00000 -0.00007 -0.00007 2.87798 R23 2.11990 0.00000 0.00000 -0.00001 -0.00001 2.11989 R24 2.12088 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88572 0.00004 0.00000 -0.00013 -0.00013 2.88559 R26 2.12052 0.00000 0.00000 0.00001 0.00001 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88101 -0.00002 0.00000 -0.00024 -0.00024 2.88077 R29 2.12477 0.00000 0.00000 0.00002 0.00002 2.12480 R30 2.12433 0.00000 0.00000 -0.00001 -0.00001 2.12432 R31 2.80391 -0.00014 0.00000 -0.00038 -0.00039 2.80352 R32 2.63632 -0.00043 0.00000 -0.00072 -0.00071 2.63560 R33 2.63385 0.00100 0.00000 0.00228 0.00229 2.63614 R34 2.76545 0.00267 0.00000 0.00475 0.00474 2.77019 R35 2.02934 -0.00002 0.00000 0.00001 0.00001 2.02934 R36 2.76805 0.00137 0.00000 0.00098 0.00098 2.76903 R37 2.02941 0.00000 0.00000 0.00001 0.00001 2.02942 R38 2.74936 -0.00079 0.00000 0.00179 0.00178 2.75114 R39 2.03555 -0.00009 0.00000 -0.00015 -0.00015 2.03539 R40 2.74071 0.00268 0.00000 0.00589 0.00589 2.74660 R41 2.03565 -0.00012 0.00000 -0.00036 -0.00036 2.03529 A1 1.88634 -0.00001 0.00000 0.00054 0.00054 1.88688 A2 1.86977 0.00003 0.00000 0.00046 0.00047 1.87024 A3 1.92267 0.00003 0.00000 -0.00022 -0.00020 1.92246 A4 2.04613 0.00000 0.00000 -0.00201 -0.00199 2.04414 A5 1.62527 0.00003 0.00000 -0.00124 -0.00123 1.62404 A6 2.09827 -0.00009 0.00000 0.00222 0.00218 2.10045 A7 1.83661 0.00000 0.00000 0.00127 0.00126 1.83787 A8 1.96707 0.00000 0.00000 -0.00118 -0.00117 1.96590 A9 1.92712 0.00000 0.00000 0.00023 0.00020 1.92733 A10 1.87383 0.00000 0.00000 0.00030 0.00030 1.87413 A11 1.85397 0.00000 0.00000 0.00069 0.00071 1.85468 A12 1.99373 0.00000 0.00000 -0.00097 -0.00098 1.99275 A13 1.90268 -0.00001 0.00000 0.00020 0.00020 1.90288 A14 1.92286 -0.00004 0.00000 -0.00003 -0.00004 1.92282 A15 1.92101 0.00008 0.00000 0.00023 0.00025 1.92127 A16 1.88691 0.00001 0.00000 -0.00033 -0.00032 1.88659 A17 1.87908 -0.00003 0.00000 0.00071 0.00069 1.87977 A18 1.94992 -0.00002 0.00000 -0.00076 -0.00076 1.94917 A19 1.88686 0.00003 0.00000 0.00018 0.00018 1.88704 A20 1.91351 0.00001 0.00000 -0.00046 -0.00045 1.91307 A21 1.98889 -0.00006 0.00000 0.00046 0.00045 1.98934 A22 1.85373 -0.00001 0.00000 0.00015 0.00015 1.85388 A23 1.91387 0.00003 0.00000 -0.00022 -0.00021 1.91366 A24 1.90217 0.00001 0.00000 -0.00015 -0.00014 1.90203 A25 1.87206 -0.00007 0.00000 0.00029 0.00029 1.87235 A26 1.94108 -0.00005 0.00000 0.00012 0.00011 1.94119 A27 1.98368 0.00020 0.00000 -0.00066 -0.00065 1.98303 A28 1.85688 0.00003 0.00000 0.00017 0.00017 1.85705 A29 1.89834 -0.00007 0.00000 -0.00023 -0.00023 1.89811 A30 1.90675 -0.00005 0.00000 0.00036 0.00035 1.90710 A31 1.88720 -0.00006 0.00000 0.00007 0.00008 1.88729 A32 1.91521 0.00000 0.00000 -0.00003 -0.00002 1.91519 A33 1.98562 0.00011 0.00000 -0.00032 -0.00034 1.98528 A34 1.84669 0.00002 0.00000 0.00037 0.00037 1.84706 A35 1.87870 -0.00004 0.00000 0.00010 0.00011 1.87881 A36 1.94390 -0.00003 0.00000 -0.00014 -0.00014 1.94376 A37 1.91115 0.00000 0.00000 0.00013 0.00012 1.91127 A38 1.88813 -0.00001 0.00000 0.00017 0.00017 1.88830 A39 2.00201 0.00001 0.00000 -0.00036 -0.00034 2.00166 A40 1.86561 0.00000 0.00000 -0.00008 -0.00008 1.86553 A41 1.89486 0.00003 0.00000 0.00016 0.00015 1.89501 A42 1.89738 -0.00003 0.00000 0.00000 0.00000 1.89738 A43 1.93621 -0.00004 0.00000 -0.00076 -0.00076 1.93545 A44 1.88083 0.00001 0.00000 0.00075 0.00075 1.88158 A45 1.94465 0.00006 0.00000 0.00029 0.00029 1.94494 A46 1.86991 0.00001 0.00000 0.00003 0.00003 1.86994 A47 1.92109 -0.00002 0.00000 -0.00038 -0.00037 1.92072 A48 1.90902 -0.00001 0.00000 0.00009 0.00009 1.90911 A49 1.85095 -0.00001 0.00000 0.00127 0.00128 1.85223 A50 1.98855 0.00000 0.00000 -0.00165 -0.00165 1.98691 A51 1.93700 0.00002 0.00000 0.00084 0.00080 1.93780 A52 1.86974 0.00000 0.00000 0.00033 0.00033 1.87007 A53 1.84068 0.00002 0.00000 0.00144 0.00145 1.84212 A54 1.96545 -0.00003 0.00000 -0.00178 -0.00177 1.96368 A55 1.94649 0.00004 0.00000 -0.00028 -0.00027 1.94623 A56 1.90201 -0.00001 0.00000 -0.00027 -0.00026 1.90175 A57 1.84042 -0.00006 0.00000 0.00070 0.00066 1.84108 A58 1.87770 -0.00001 0.00000 0.00050 0.00050 1.87820 A59 2.00350 0.00003 0.00000 -0.00131 -0.00130 2.00220 A60 1.89149 0.00001 0.00000 0.00070 0.00071 1.89220 A61 2.15499 0.00018 0.00000 -0.00021 -0.00023 2.15476 A62 2.15436 0.00025 0.00000 0.00015 0.00016 2.15453 A63 1.97225 -0.00044 0.00000 -0.00019 -0.00019 1.97205 A64 2.01655 0.00038 0.00000 0.00086 0.00085 2.01740 A65 2.15712 -0.00017 0.00000 -0.00032 -0.00032 2.15680 A66 2.10686 -0.00021 0.00000 -0.00015 -0.00016 2.10670 A67 2.01740 0.00002 0.00000 0.00112 0.00111 2.01851 A68 2.15769 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3.10590 0.00004 0.00000 -0.00175 -0.00177 3.10414 D64 3.10902 -0.00001 0.00000 -0.00261 -0.00261 3.10641 D65 -1.13227 -0.00002 0.00000 -0.00255 -0.00255 -1.13482 D66 0.96208 0.00001 0.00000 -0.00179 -0.00180 0.96029 D67 1.08552 -0.00001 0.00000 -0.00260 -0.00260 1.08292 D68 3.12742 -0.00002 0.00000 -0.00254 -0.00254 3.12488 D69 -1.06142 0.00001 0.00000 -0.00178 -0.00178 -1.06320 D70 0.74230 -0.00003 0.00000 -0.00772 -0.00772 0.73458 D71 2.79448 -0.00004 0.00000 -0.00740 -0.00740 2.78708 D72 -1.24819 -0.00006 0.00000 -0.01053 -0.01052 -1.25871 D73 -1.41326 0.00000 0.00000 -0.00669 -0.00669 -1.41994 D74 0.63892 -0.00001 0.00000 -0.00637 -0.00636 0.63256 D75 2.87944 -0.00003 0.00000 -0.00949 -0.00949 2.86995 D76 2.81992 0.00001 0.00000 -0.00655 -0.00655 2.81337 D77 -1.41109 0.00000 0.00000 -0.00623 -0.00623 -1.41732 D78 0.82943 -0.00002 0.00000 -0.00935 -0.00935 0.82008 D79 2.33973 0.00000 0.00000 0.01539 0.01539 2.35512 D80 -1.87308 0.00001 0.00000 0.01567 0.01568 -1.85740 D81 0.15429 -0.00002 0.00000 0.01671 0.01672 0.17101 D82 0.34280 -0.00001 0.00000 0.01271 0.01271 0.35551 D83 2.41318 0.00000 0.00000 0.01299 0.01299 2.42618 D84 -1.84264 -0.00002 0.00000 0.01403 0.01403 -1.82860 D85 -1.69055 -0.00001 0.00000 0.01236 0.01235 -1.67819 D86 0.37984 0.00000 0.00000 0.01264 0.01264 0.39248 D87 2.40720 -0.00002 0.00000 0.01368 0.01368 2.42088 D88 1.11972 -0.00006 0.00000 0.00190 0.00190 1.12162 D89 -1.95702 0.00015 0.00000 0.00695 0.00696 -1.95006 D90 -1.02981 -0.00008 0.00000 0.00257 0.00258 -1.02724 D91 2.17663 0.00012 0.00000 0.00763 0.00764 2.18427 D92 -3.12893 -0.00009 0.00000 0.00228 0.00227 -3.12665 D93 0.07752 0.00011 0.00000 0.00733 0.00733 0.08485 D94 3.07802 -0.00018 0.00000 0.00413 0.00414 3.08217 D95 -0.14151 -0.00016 0.00000 0.00978 0.00978 -0.13173 D96 -0.12236 -0.00034 0.00000 -0.00043 -0.00043 -0.12278 D97 2.94129 -0.00033 0.00000 0.00521 0.00521 2.94651 D98 -3.08161 -0.00015 0.00000 -0.00035 -0.00037 -3.08197 D99 0.13164 -0.00007 0.00000 0.00069 0.00069 0.13233 D100 0.11875 0.00001 0.00000 0.00423 0.00422 0.12297 D101 -2.95119 0.00010 0.00000 0.00527 0.00527 -2.94591 D102 -0.72492 -0.00062 0.00000 -0.00263 -0.00262 -0.72754 D103 2.52337 -0.00064 0.00000 -0.00665 -0.00665 2.51672 D104 2.49219 -0.00064 0.00000 -0.00808 -0.00808 2.48411 D105 -0.54271 -0.00066 0.00000 -0.01210 -0.01211 -0.55482 D106 0.73628 0.00011 0.00000 -0.00731 -0.00731 0.72898 D107 -2.51571 0.00030 0.00000 -0.00026 -0.00024 -2.51595 D108 -2.47467 0.00002 0.00000 -0.00838 -0.00838 -2.48305 D109 0.55653 0.00021 0.00000 -0.00133 -0.00132 0.55521 D110 -2.92408 -0.00002 0.00000 0.00012 0.00011 -2.92397 D111 1.24995 0.00008 0.00000 -0.00029 -0.00030 1.24965 D112 0.11020 0.00003 0.00000 0.00422 0.00421 0.11441 D113 -1.99896 0.00012 0.00000 0.00380 0.00380 -1.99515 D114 2.92389 -0.00004 0.00000 0.00523 0.00525 2.92913 D115 -1.25395 -0.00016 0.00000 0.00407 0.00407 -1.24988 D116 -0.10649 -0.00024 0.00000 -0.00198 -0.00196 -0.10846 D117 1.99885 -0.00036 0.00000 -0.00313 -0.00313 1.99572 Item Value Threshold Converged? Maximum Force 0.002677 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.074865 0.001800 NO RMS Displacement 0.014017 0.001200 NO Predicted change in Energy=-2.760488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:27:59 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 -0.564621 1.997185 1.864189 2 1 0 -1.217477 1.105898 2.070260 3 1 0 -0.975309 2.872207 2.440160 4 6 0 -0.470191 2.144428 0.353362 5 1 0 -0.552490 3.246468 0.157447 6 1 0 -1.319525 1.644155 -0.183370 7 6 0 0.906734 1.726994 -0.135139 8 1 0 1.231162 0.809887 0.424786 9 1 0 0.869242 1.473450 -1.226843 10 6 0 1.916967 2.824894 0.151676 11 1 0 1.805892 3.129808 1.228535 12 1 0 1.669256 3.733212 -0.458331 13 6 0 3.357349 2.425005 -0.119991 14 1 0 3.569025 2.653774 -1.197343 15 1 0 3.502046 1.319306 0.003428 16 6 0 4.373424 3.166961 0.748939 17 1 0 5.292328 3.349530 0.132683 18 1 0 3.975828 4.182032 1.013607 19 6 0 4.797213 2.394740 1.992974 20 1 0 3.944604 1.750549 2.343737 21 1 0 5.632690 1.702623 1.707844 22 6 0 5.258248 3.264381 3.155123 23 1 0 6.134359 3.898536 2.857294 24 1 0 4.418588 3.961874 3.416059 25 6 0 5.614204 2.420349 4.376843 26 1 0 6.181956 1.533778 3.988461 27 1 0 6.281453 2.944606 5.111747 28 6 0 4.361332 1.848729 5.030654 29 1 0 4.490407 0.762120 5.289278 30 1 0 4.162365 2.404733 5.987191 31 6 0 3.255224 2.133944 4.084015 32 6 0 3.178991 1.587105 2.803254 33 6 0 2.227553 3.038297 4.352376 34 6 0 1.972420 1.923806 2.041845 35 1 0 3.967255 1.011574 2.355339 36 6 0 1.181170 3.130853 3.330790 37 1 0 2.215027 3.685426 5.209334 38 6 0 0.669361 1.930324 2.691056 39 1 0 2.043337 2.073461 0.977569 40 1 0 0.726437 4.085476 3.126091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123868 0.000000 3 H 1.125198 1.820801 0.000000 4 C 1.520919 2.141196 2.267053 0.000000 5 H 2.115141 2.946710 2.351516 1.122340 0.000000 6 H 2.210658 2.319264 2.917105 1.122374 1.808840 7 C 2.497038 3.124391 3.389065 1.519476 2.126909 8 H 2.589671 2.964970 3.630897 2.163494 3.031470 9 H 3.447425 3.919232 4.336565 2.177462 2.661047 10 C 3.126672 4.057172 3.688448 2.490428 2.505189 11 H 2.703002 3.734364 3.044581 2.630105 2.592837 12 H 3.660341 4.650783 4.017001 2.785734 2.356322 13 C 4.416090 5.240829 5.052355 3.866892 4.004824 14 H 5.185665 5.998646 5.824956 4.356534 4.378770 15 H 4.523244 5.156669 5.328778 4.072094 4.491875 16 C 5.195811 6.103446 5.617477 4.966152 4.961936 17 H 6.255462 7.153017 6.695936 5.891315 5.845779 18 H 5.110061 6.127768 5.316432 4.935062 4.702548 19 C 5.378095 6.151714 5.809472 5.522366 5.719609 20 H 4.541355 5.209361 5.047074 4.858719 5.219338 21 H 6.206277 6.885653 6.750545 6.266974 6.560765 22 C 6.097384 6.911656 6.286669 6.474501 6.538429 23 H 7.034041 7.903654 7.195466 7.277819 7.240740 24 H 5.576798 6.460109 5.588728 6.048420 5.986817 25 C 6.683590 7.329391 6.883066 7.299616 7.517572 26 H 7.088270 7.655990 7.444130 7.605123 7.934906 27 H 7.636293 8.298521 7.733254 8.298627 8.446241 28 C 5.857777 6.359154 6.019793 6.731130 7.060274 29 H 6.229761 6.562027 6.514905 7.133132 7.611733 30 H 6.285669 6.780267 6.260643 7.298518 7.544819 31 C 4.420130 5.011700 4.598337 5.272248 5.581607 32 C 3.881320 4.483054 4.363661 4.430475 4.865977 33 C 3.882167 4.561847 3.733963 4.906010 5.036805 34 C 2.544312 3.293209 3.122054 2.977582 3.416952 35 H 4.663749 5.193420 5.281864 4.998219 5.500325 36 C 2.546351 3.382733 2.347450 3.544729 3.617879 37 H 4.665469 5.318819 4.302081 5.758953 5.776972 38 C 1.486906 2.150633 1.911814 2.609450 3.105532 39 H 2.755605 3.572543 3.448100 2.590848 2.964265 40 H 2.760468 3.710992 2.199650 3.589932 3.339526 6 7 8 9 10 6 H 0.000000 7 C 2.228322 0.000000 8 H 2.751702 1.122432 0.000000 9 H 2.430777 1.121387 1.816365 0.000000 10 C 3.461398 1.519282 2.145966 2.196462 0.000000 11 H 3.737495 2.153132 2.521579 3.106400 1.124693 12 H 3.656853 2.170439 3.085070 2.517372 1.121834 13 C 4.742035 2.548130 2.725080 2.884659 1.519348 14 H 5.093662 3.012473 3.390697 2.946670 2.139727 15 H 4.836111 2.630790 2.365156 2.910152 2.191176 16 C 5.966390 3.856558 3.941407 4.364744 2.551062 17 H 6.835554 4.683779 4.798769 4.993163 3.415943 18 H 5.992857 4.094651 4.387626 4.691153 2.612213 19 C 6.535620 4.484482 4.205674 5.161875 3.445465 20 H 5.840261 3.920973 3.453981 4.720559 3.173430 21 H 7.205095 5.072656 4.670831 5.599584 4.181835 22 C 7.552335 5.667897 5.449468 6.455419 4.514200 23 H 8.359920 6.402993 6.284759 7.091028 5.124400 24 H 7.159166 5.471637 5.389102 6.351902 4.266970 25 C 8.335144 6.557362 6.117467 7.403552 5.628966 26 H 8.584205 6.698460 6.142813 7.444996 5.880309 27 H 9.354374 7.609205 7.213187 8.463691 6.607978 28 C 7.713626 6.215664 5.664907 7.175779 5.543667 29 H 8.030141 6.572517 5.855616 7.488568 6.105127 30 H 8.288873 6.967165 6.486588 7.984625 6.266704 31 C 6.275253 4.845851 4.386332 5.859555 4.210895 32 C 5.399984 3.717106 3.170996 4.646455 3.186800 33 C 5.924389 4.858175 4.624345 5.951591 4.217568 34 C 3.983301 2.431806 2.098847 3.479101 2.094701 35 H 5.898750 4.010124 3.354686 4.758471 3.513964 36 C 4.562133 3.749506 3.719441 4.859661 3.277464 37 H 6.763217 5.840418 5.668212 6.937461 5.138994 38 C 3.507119 2.843425 2.589784 3.949509 2.967360 39 H 3.583424 1.627890 1.600568 2.568647 1.123708 40 H 4.593314 4.028717 4.275661 5.078494 3.442901 11 12 13 14 15 11 H 0.000000 12 H 1.796742 0.000000 13 C 2.173083 2.162300 0.000000 14 H 3.036467 2.306610 1.121530 0.000000 15 H 2.766902 3.065826 1.121936 1.796426 0.000000 16 C 2.612205 3.015074 1.529035 2.167587 2.174608 17 H 3.661203 3.690957 2.159336 2.285349 2.709913 18 H 2.421155 2.772781 2.180529 2.718338 3.072480 19 C 3.173751 4.193390 2.557097 3.428362 2.606206 20 H 2.778511 4.118222 2.621014 3.673707 2.420511 21 H 4.112296 4.952213 3.006658 3.688294 2.755287 22 C 3.955833 5.114462 3.878703 4.708532 4.098871 23 H 4.688222 5.563978 4.329816 4.956859 4.661122 24 H 3.507674 4.756261 3.998981 4.869945 4.412399 25 C 4.991835 6.376922 5.031395 5.942121 4.979987 26 H 5.414281 6.706410 5.064787 5.913913 4.807120 27 H 5.928261 7.274616 6.015934 6.873607 6.038347 28 C 4.756842 6.397461 5.279131 6.329597 5.127540 29 H 5.413150 7.058420 5.771412 6.819351 5.406248 30 H 5.359431 7.037415 6.160043 7.213293 6.117155 31 C 3.353517 5.070095 4.215308 5.316149 4.168423 32 C 2.597128 4.186050 3.046187 4.158689 2.831097 33 C 3.153499 4.892597 4.653454 5.722481 4.846918 34 C 1.464120 3.101087 2.615869 3.684338 2.619222 35 H 3.229256 4.539258 2.914967 3.934077 2.417148 36 C 2.193115 3.867622 4.140274 5.141346 4.442916 37 H 4.040157 5.694083 5.594218 6.628962 5.861434 38 C 2.206679 3.764151 3.920711 4.904190 3.952315 39 H 1.111411 2.226325 1.747813 2.719325 1.909328 40 H 2.383116 3.723047 4.496211 5.368627 5.010661 16 17 18 19 20 16 C 0.000000 17 H 1.121377 0.000000 18 H 1.121829 1.789485 0.000000 19 C 1.524318 2.148823 2.197327 0.000000 20 H 2.175659 3.043330 2.771702 1.124704 0.000000 21 H 2.156278 2.304187 3.061801 1.121760 1.804519 22 C 2.565565 3.023831 2.659469 1.522964 2.162336 23 H 2.842755 2.904123 2.852860 2.190071 3.110083 24 H 2.783425 3.452382 2.452811 2.150451 2.502898 25 C 3.906233 4.356590 4.135113 2.520112 2.714723 26 H 4.053711 4.353782 4.553022 2.576963 2.785292 27 H 4.766981 5.092486 4.862292 3.497438 3.814252 28 C 4.480063 5.206657 4.661500 3.116989 2.720814 29 H 5.139223 5.824795 5.499268 3.691233 3.154537 30 H 5.297624 6.036946 5.284896 4.044367 3.708117 31 C 3.666092 4.608738 3.760498 2.611169 1.910709 32 C 2.853564 3.834617 3.251374 1.981785 0.907763 33 C 4.195959 5.224511 3.938524 3.547407 2.939590 34 C 2.996976 4.086487 3.189123 2.864197 2.002665 35 H 2.718674 3.487414 3.442692 1.653266 0.739413 36 C 4.105818 5.213188 3.779475 3.925224 3.242851 37 H 4.982229 5.946006 4.577244 4.321867 3.866114 38 C 4.361327 5.470945 4.337828 4.212145 3.298510 39 H 2.584051 3.591396 2.860401 2.952643 2.363367 40 H 4.449161 5.509035 3.876913 4.551237 4.052229 21 22 23 24 25 21 H 0.000000 22 C 2.161923 0.000000 23 H 2.528823 1.121796 0.000000 24 H 3.081600 1.122325 1.805574 0.000000 25 C 2.763879 1.526989 2.182803 2.174604 0.000000 26 H 2.351896 2.131355 2.621809 3.054956 1.122137 27 H 3.681029 2.231050 2.452382 2.716699 1.122564 28 C 3.560725 2.515183 3.474022 2.659996 1.524437 29 H 3.875051 3.377204 4.295838 3.708440 2.201177 30 H 4.579042 3.156036 3.989544 3.016796 2.168248 31 C 3.388890 2.480491 3.592778 2.267358 2.394278 32 C 2.689592 2.694508 3.752310 2.748028 3.016743 33 C 4.513594 3.266441 4.270645 2.555449 3.442654 34 C 3.682126 3.719300 4.678275 3.467841 4.354465 35 H 1.915848 2.716883 3.644564 3.167507 2.963708 36 C 4.948719 4.083045 5.034642 3.343463 4.609863 37 H 5.279428 3.695708 4.575879 2.854460 3.721272 38 C 5.064897 4.801349 5.810998 4.325452 5.247235 39 H 3.681613 4.061487 4.858058 3.892834 4.942316 40 H 5.635666 4.605687 5.417824 3.705582 5.312937 26 27 28 29 30 26 H 0.000000 27 H 1.806131 0.000000 28 C 2.121328 2.212327 0.000000 29 H 2.269123 2.828888 1.124395 0.000000 30 H 2.971907 2.355504 1.124140 1.814626 0.000000 31 C 2.989162 3.297191 1.483559 2.204594 2.125631 32 C 3.228832 4.098441 2.535288 2.929287 3.431179 33 C 4.246565 4.125473 2.535379 3.343542 2.611038 34 C 4.654206 5.388330 3.826946 4.270315 4.537940 35 H 2.800836 4.085329 2.830801 2.990637 3.894779 36 C 5.290656 5.405496 3.827115 4.516372 4.058478 37 H 4.675109 4.134508 2.830549 3.705328 2.457104 38 C 5.677078 6.195490 4.371616 4.766114 4.826038 39 H 5.146347 5.984308 4.674516 5.128215 5.449434 40 H 6.084203 6.008545 4.673634 5.467315 4.776651 31 32 33 34 35 31 C 0.000000 32 C 1.394702 0.000000 33 C 1.394983 2.326149 0.000000 34 C 2.420786 1.465922 2.577932 0.000000 35 H 2.180602 1.073883 3.335015 2.215810 0.000000 36 C 2.421337 2.579291 1.465306 1.935049 3.633884 37 H 2.180699 3.334876 1.073923 3.632513 4.285449 38 C 2.944229 2.535475 2.532894 1.455843 3.439900 39 H 3.335017 2.204400 3.514849 1.077084 2.593706 40 H 3.334795 3.515836 2.203113 2.720455 4.532751 36 37 38 39 40 36 C 0.000000 37 H 2.214801 0.000000 38 C 1.453436 3.436742 0.000000 39 H 2.720121 4.531639 2.200985 0.000000 40 H 1.077028 2.591495 2.199362 3.224682 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): 0.9759377 0.4545407 0.3436516 Leave Link 202 at Tue Nov 17 21:28:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 21:28:00 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= 580.518444315 ECS= 7.180209092 EG= 0.826124373 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.524777780 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 675.9646292890 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:28:00 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= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:28:00 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:28:00 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:28:01 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= 0.796198598070873 DIIS: error= 2.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.796198598070873 IErMin= 1 ErrMin= 2.26D-03 ErrMax= 2.26D-03 EMaxC= 1.00D-01 BMatC= 3.07D-04 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.89D-04 MaxDP=4.74D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.795054653298962 Delta-E= -0.001143944772 Rises=F Damp=F DIIS: error= 9.70D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.795054653298962 IErMin= 2 ErrMin= 9.70D-04 ErrMax= 9.70D-04 EMaxC= 1.00D-01 BMatC= 5.14D-05 BMatP= 3.07D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.70D-03 Coeff-Com: -0.554D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.549D+00 0.155D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.90D-04 MaxDP=3.90D-03 DE=-1.14D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.794748933962524 Delta-E= -0.000305719336 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.794748933962524 IErMin= 3 ErrMin= 2.00D-04 ErrMax= 2.00D-04 EMaxC= 1.00D-01 BMatC= 3.24D-06 BMatP= 5.14D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.259D+00-0.876D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.259D+00-0.875D+00 0.162D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=1.78D-03 DE=-3.06D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.794719953557433 Delta-E= -0.000028980405 Rises=F Damp=F DIIS: error= 8.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.794719953557433 IErMin= 4 ErrMin= 8.83D-05 ErrMax= 8.83D-05 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 3.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D+00 0.625D+00-0.134D+01 0.189D+01 Coeff: -0.179D+00 0.625D+00-0.134D+01 0.189D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=9.65D-04 DE=-2.90D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.794714950635239 Delta-E= -0.000005002922 Rises=F Damp=F DIIS: error= 3.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.794714950635239 IErMin= 5 ErrMin= 3.45D-05 ErrMax= 3.45D-05 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 3.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-01-0.133D+00 0.332D+00-0.860D+00 0.162D+01 Coeff: 0.369D-01-0.133D+00 0.332D+00-0.860D+00 0.162D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=4.42D-04 DE=-5.00D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.794713644721355 Delta-E= -0.000001305914 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.794713644721355 IErMin= 6 ErrMin= 1.58D-05 ErrMax= 1.58D-05 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 7.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-02-0.104D-01 0.212D-02 0.187D+00-0.935D+00 0.175D+01 Coeff: 0.346D-02-0.104D-01 0.212D-02 0.187D+00-0.935D+00 0.175D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=2.57D-04 DE=-1.31D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.794713104252310 Delta-E= -0.000000540469 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.794713104252310 IErMin= 7 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-01 0.524D-01-0.115D+00 0.181D+00-0.115D+00-0.513D+00 Coeff-Com: 0.152D+01 Coeff: -0.149D-01 0.524D-01-0.115D+00 0.181D+00-0.115D+00-0.513D+00 Coeff: 0.152D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.05D-04 DE=-5.40D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.794712824347243 Delta-E= -0.000000279905 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.794712824347243 IErMin= 8 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 1.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.136D-01-0.306D-01 0.454D-01-0.950D-02-0.801D-01 Coeff-Com: -0.489D+00 0.155D+01 Coeff: -0.378D-02 0.136D-01-0.306D-01 0.454D-01-0.950D-02-0.801D-01 Coeff: -0.489D+00 0.155D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.91D-04 DE=-2.80D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.794712622148268 Delta-E= -0.000000202199 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.794712622148268 IErMin= 9 ErrMin= 9.30D-06 ErrMax= 9.30D-06 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 7.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.136D-01-0.318D-01 0.628D-01-0.959D-01 0.145D+00 Coeff-Com: -0.430D+00-0.208D+00 0.155D+01 Coeff: -0.385D-02 0.136D-01-0.318D-01 0.628D-01-0.959D-01 0.145D+00 Coeff: -0.430D+00-0.208D+00 0.155D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=2.10D-04 DE=-2.02D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.794712452610497 Delta-E= -0.000000169538 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.794712452610497 IErMin=10 ErrMin= 6.83D-06 ErrMax= 6.83D-06 EMaxC= 1.00D-01 BMatC= 3.67D-09 BMatP= 5.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.144D-01-0.346D-01 0.756D-01-0.144D+00 0.187D+00 Coeff-Com: -0.123D+00-0.390D+00 0.159D+00 0.126D+01 Coeff: -0.399D-02 0.144D-01-0.346D-01 0.756D-01-0.144D+00 0.187D+00 Coeff: -0.123D+00-0.390D+00 0.159D+00 0.126D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.70D-04 DE=-1.70D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.794712349771771 Delta-E= -0.000000102839 Rises=F Damp=F DIIS: error= 4.83D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.794712349771771 IErMin=11 ErrMin= 4.83D-06 ErrMax= 4.83D-06 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 3.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.593D-02-0.151D-01 0.379D-01-0.814D-01 0.113D+00 Coeff-Com: -0.864D-02-0.115D+00-0.474D+00 0.882D-01 0.145D+01 Coeff: -0.160D-02 0.593D-02-0.151D-01 0.379D-01-0.814D-01 0.113D+00 Coeff: -0.864D-02-0.115D+00-0.474D+00 0.882D-01 0.145D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.05D-04 DE=-1.03D-07 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.794712270353557 Delta-E= -0.000000079418 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.794712270353557 IErMin=12 ErrMin= 2.62D-06 ErrMax= 2.62D-06 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.937D-02-0.233D-01 0.533D-01-0.102D+00 0.105D+00 Coeff-Com: -0.696D-02-0.250D-01-0.944D-01-0.331D+00 0.548D+00 0.870D+00 Coeff: -0.258D-02 0.937D-02-0.233D-01 0.533D-01-0.102D+00 0.105D+00 Coeff: -0.696D-02-0.250D-01-0.944D-01-0.331D+00 0.548D+00 0.870D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=6.87D-05 DE=-7.94D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.794712250104112 Delta-E= -0.000000020249 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.794712250104112 IErMin=13 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 3.77D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-03 0.115D-02-0.180D-02-0.748D-04 0.939D-02-0.189D-01 Coeff-Com: 0.208D-01 0.170D-01-0.342D-01-0.258D-01-0.425D+00 0.995D-02 Coeff-Com: 0.145D+01 Coeff: -0.340D-03 0.115D-02-0.180D-02-0.748D-04 0.939D-02-0.189D-01 Coeff: 0.208D-01 0.170D-01-0.342D-01-0.258D-01-0.425D+00 0.995D-02 Coeff: 0.145D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=7.92D-06 MaxDP=1.28D-04 DE=-2.02D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.794712233779251 Delta-E= -0.000000016325 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.794712233779251 IErMin=14 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 3.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.214D-02-0.424D-02 0.487D-02-0.915D-04-0.114D-01 Coeff-Com: 0.208D-01 0.185D-01-0.225D-01-0.158D-01-0.266D+00-0.167D+00 Coeff-Com: 0.997D+00 0.444D+00 Coeff: -0.608D-03 0.214D-02-0.424D-02 0.487D-02-0.915D-04-0.114D-01 Coeff: 0.208D-01 0.185D-01-0.225D-01-0.158D-01-0.266D+00-0.167D+00 Coeff: 0.997D+00 0.444D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=1.21D-05 DE=-1.63D-08 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.794712232029497 Delta-E= -0.000000001750 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.794712232029497 IErMin=15 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 3.65D-11 BMatP= 3.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-04 0.210D-03-0.738D-03 0.302D-02-0.976D-02 0.122D-01 Coeff-Com: 0.141D-02-0.799D-02 0.151D-01-0.241D-02 0.991D-01 0.248D-01 Coeff-Com: -0.586D+00-0.422D-01 0.149D+01 Coeff: -0.583D-04 0.210D-03-0.738D-03 0.302D-02-0.976D-02 0.122D-01 Coeff: 0.141D-02-0.799D-02 0.151D-01-0.241D-02 0.991D-01 0.248D-01 Coeff: -0.586D+00-0.422D-01 0.149D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.09D-05 DE=-1.75D-09 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.794712231081007 Delta-E= -0.000000000948 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.794712231081007 IErMin=16 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 3.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.389D-04-0.268D-03 0.158D-02-0.543D-02 0.624D-02 Coeff-Com: 0.258D-02-0.501D-02 0.445D-02-0.116D-02 0.478D-01 0.230D-01 Coeff-Com: -0.270D+00-0.814D-01 0.586D+00 0.692D+00 Coeff: -0.106D-04 0.389D-04-0.268D-03 0.158D-02-0.543D-02 0.624D-02 Coeff: 0.258D-02-0.501D-02 0.445D-02-0.116D-02 0.478D-01 0.230D-01 Coeff: -0.270D+00-0.814D-01 0.586D+00 0.692D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=4.34D-06 DE=-9.48D-10 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.794712230994378 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 2.55D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.794712230994378 IErMin=17 ErrMin= 2.55D-07 ErrMax= 2.55D-07 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-04-0.355D-04 0.124D-03-0.621D-03 0.227D-02-0.349D-02 Coeff-Com: 0.985D-03 0.376D-02-0.328D-02-0.102D-02-0.239D-01-0.884D-02 Coeff-Com: 0.132D+00 0.420D-01-0.509D+00-0.208D+00 0.158D+01 Coeff: 0.121D-04-0.355D-04 0.124D-03-0.621D-03 0.227D-02-0.349D-02 Coeff: 0.985D-03 0.376D-02-0.328D-02-0.102D-02-0.239D-01-0.884D-02 Coeff: 0.132D+00 0.420D-01-0.509D+00-0.208D+00 0.158D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=7.67D-06 DE=-8.66D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.794712230948107 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 6.94D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.794712230948107 IErMin=18 ErrMin= 6.94D-08 ErrMax= 6.94D-08 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 2.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.414D-04 0.802D-04-0.113D-03 0.279D-03-0.456D-03 Coeff-Com: -0.279D-04 0.462D-03-0.410D-03 0.763D-03-0.697D-02-0.163D-02 Coeff-Com: 0.334D-01 0.855D-02-0.110D+00-0.691D-01 0.226D+00 0.919D+00 Coeff: 0.131D-04-0.414D-04 0.802D-04-0.113D-03 0.279D-03-0.456D-03 Coeff: -0.279D-04 0.462D-03-0.410D-03 0.763D-03-0.697D-02-0.163D-02 Coeff: 0.334D-01 0.855D-02-0.110D+00-0.691D-01 0.226D+00 0.919D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=7.85D-07 DE=-4.63D-11 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.794712230941741 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.47D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= 0.794712230941741 IErMin=19 ErrMin= 3.47D-08 ErrMax= 3.47D-08 EMaxC= 1.00D-01 BMatC= 8.34D-14 BMatP= 4.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.532D-05-0.204D-04 0.436D-04-0.413D-04-0.118D-03 0.299D-03 Coeff-Com: 0.120D-03-0.853D-03 0.591D-03 0.545D-04 0.428D-02 0.172D-02 Coeff-Com: -0.225D-01-0.637D-02 0.886D-01 0.474D-01-0.342D+00-0.253D+00 Coeff-Com: 0.148D+01 Coeff: 0.532D-05-0.204D-04 0.436D-04-0.413D-04-0.118D-03 0.299D-03 Coeff: 0.120D-03-0.853D-03 0.591D-03 0.545D-04 0.428D-02 0.172D-02 Coeff: -0.225D-01-0.637D-02 0.886D-01 0.474D-01-0.342D+00-0.253D+00 Coeff: 0.148D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=7.29D-07 DE=-6.37D-12 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 3: E= 0.794712230942082 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.17D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=19 EnMin= 0.794712230941741 IErMin=20 ErrMin= 8.17D-09 ErrMax= 8.17D-09 EMaxC= 1.00D-01 BMatC= 9.26D-15 BMatP= 8.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.43D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-5.43D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.45D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.47D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.47D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.186D-04-0.738D-04 0.801D-04-0.833D-04 0.462D-04-0.889D-03 Coeff-Com: -0.174D-03 0.429D-02 0.132D-02-0.197D-01-0.136D-01 0.940D-01 Coeff-Com: 0.879D-01-0.687D+00 0.153D+01 Coeff: 0.186D-04-0.738D-04 0.801D-04-0.833D-04 0.462D-04-0.889D-03 Coeff: -0.174D-03 0.429D-02 0.132D-02-0.197D-01-0.136D-01 0.940D-01 Coeff: 0.879D-01-0.687D+00 0.153D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=8.91D-09 MaxDP=1.73D-07 DE= 3.41D-13 OVMax= 0.00D+00 Cycle 21 Pass 2 IDiag 1: RMSDP=8.91D-09 MaxDP=1.73D-07 DE= 3.41D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.794712230942 A.U. after 21 cycles Convg = 0.8910D-08 -V/T = 1.0055 KE=-1.448419044897D+02 PE=-1.145903710917D+03 EE= 6.155756983487D+02 Leave Link 502 at Tue Nov 17 21:28:01 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:28:01 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:28:01 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 203.7745129158 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:28:01 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 1.734D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:28:02 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:28:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. 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= -230.908599339424 Leave Link 401 at Tue Nov 17 21:28:03 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:28:04 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 -0.000117 CU -0.000100 UV -0.000131 TOTAL -230.570004 ITN= 1 MaxIt= 64 E= -230.5696553537 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701172925 DE=-4.62D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701842859 DE=-6.70D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702000804 DE=-1.58D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702057483 DE=-5.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702075930 DE=-1.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702085610 DE=-9.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702089058 DE=-3.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702091078 DE=-2.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702091827 DE=-7.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702092252 DE=-4.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702092397 DE=-1.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702092466 DE=-6.91D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5720814935 ( 1) 0.8554486 ( 3)-0.2484042 ( 2) 0.2258337 ( 13)-0.1678312 ( 9)-0.1520954 ( 31)-0.1426932 ( 64) 0.1090119 ( 36) 0.0861182 ( 17) 0.0755220 ( 30)-0.0692254 ( 69)-0.0665491 ( 101)-0.0662098 ( 43)-0.0635411 ( 4) 0.0626861 ( 41) 0.0547488 ( 73) 0.0519556 ( 23) 0.0502023 ( 67) 0.0429293 ( 57)-0.0399051 ( 78)-0.0392044 ( 105)-0.0376558 ( 42)-0.0361296 ( 48)-0.0346999 ( 33) 0.0342537 ( 62)-0.0337324 ( 38)-0.0305569 ( 84) 0.0298131 ( 60)-0.0294859 ( 50)-0.0268469 ( 85) 0.0249781 ( 14)-0.0246000 ( 34)-0.0241738 ( 88) 0.0237016 ( 46) 0.0233344 ( 135) 0.0232933 ( 90)-0.0231665 ( 160) 0.0228776 ( 142)-0.0224895 ( 93) 0.0214796 ( 171) 0.0213006 ( 53)-0.0211870 ( 40)-0.0210716 ( 15)-0.0205384 ( 110) 0.0203782 ( 29)-0.0201663 ( 126)-0.0197461 ( 152) 0.0194386 ( 51)-0.0192022 ( 120)-0.0181939 ( 12)-0.0172312 ( ( 2) EIGENVALUE -230.5702092477 ( 4) 0.8747747 ( 6)-0.2440567 ( 20) 0.1992892 ( 47)-0.1477348 ( 5)-0.1062260 ( 24) 0.1052729 ( 37) 0.0993404 ( 22) 0.0985308 ( 58) 0.0804947 ( 21)-0.0780857 ( 7)-0.0770694 ( 137)-0.0768397 ( 113) 0.0725647 ( 71)-0.0670195 ( 70)-0.0654526 ( 1)-0.0611309 ( 106) 0.0565606 ( 76) 0.0518971 ( 19)-0.0476961 ( 45) 0.0434056 ( 26) 0.0403478 ( 99)-0.0353740 ( 107)-0.0316802 ( 32)-0.0316063 ( 28) 0.0310926 ( 39)-0.0299732 ( 66) 0.0287746 ( 154)-0.0259897 ( 166)-0.0255338 ( 56) 0.0246257 ( 125)-0.0244622 ( 72)-0.0235420 ( 63) 0.0230323 ( 149) 0.0220835 ( 68) 0.0218637 ( 108)-0.0209546 ( 52)-0.0208458 ( 103) 0.0198549 ( 173)-0.0182718 ( 3) 0.0180210 ( 49)-0.0174030 ( 132) 0.0173306 ( 124) 0.0172328 ( 150) 0.0168625 ( 86)-0.0165801 ( 102)-0.0163012 ( 2)-0.0157800 ( 109)-0.0153969 ( 25) 0.0152892 ( 168)-0.0145933 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191868D+01 2 -0.769837D-03 0.980300D+00 3 0.175797D-02 -0.328447D-01 0.183152D+01 4 -0.672515D-01 0.146131D+00 -0.414414D+00 0.103623D+01 5 -0.694877D-02 -0.354037D+00 0.463890D-01 0.218411D-01 0.139877D+00 6 0.449629D-03 0.146195D-01 0.684824D-01 -0.332643D-01 0.315500D-03 6 6 0.933988D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193816D+01 2 0.771080D-03 0.183391D+01 3 -0.175804D-02 0.328425D-01 0.174235D+01 4 0.672516D-01 -0.146138D+00 0.414414D+00 0.262114D+00 5 0.695219D-02 0.354037D+00 -0.463866D-01 -0.218432D-01 0.151679D+00 6 -0.449432D-03 -0.146174D-01 -0.684824D-01 0.332643D-01 -0.316027D-03 6 6 0.717935D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192842D+01 2 0.621467D-06 0.140710D+01 3 -0.369479D-07 -0.111969D-05 0.178693D+01 4 0.630074D-07 -0.328310D-05 -0.311989D-06 0.649170D+00 5 0.171277D-05 -0.213797D-06 0.117733D-05 -0.105911D-05 0.145778D+00 6 0.983496D-07 0.106298D-05 0.274948D-07 -0.705929D-08 -0.263449D-06 6 6 0.825961D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:33:04 2009, MaxMem= 104857600 cpu: 299.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:33:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:33:05 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0018722 Derivative Coupling 0.0011803834 -0.0019007301 -0.0021505465 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004318618 -0.0006468852 -0.0006608758 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0198586154 -0.0325924239 -0.0341183825 0.0238104933 0.0080333739 0.0479673551 -0.0489496216 0.0274854182 -0.0153179694 -0.0597154745 0.0120498424 -0.0109132637 -0.0042392503 -0.0064087776 0.0016038305 0.0351347999 0.0201216954 0.0588653607 0.0057443671 0.0061062808 -0.0042337989 0.0267180563 -0.0277005870 -0.0392813858 0.0033839170 -0.0005198650 -0.0025998116 -0.0033581477 -0.0040273419 0.0008394880 Unscaled Gradient Difference -0.0017541006 0.0010631305 -0.0007149670 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001127626 0.0000801502 0.0004304770 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0207123122 0.0003818958 0.0093686847 -0.0288497460 0.0108921638 -0.0366196560 -0.0059092094 0.0025392671 -0.0211888051 0.0584327462 -0.1055284932 -0.0101971725 0.0039115598 0.0113709034 -0.0061095659 -0.0423887247 0.0036060204 0.0887062477 0.0018743386 0.0063886755 -0.0058680099 0.0582831599 0.0966397849 -0.0311946228 -0.0042322207 -0.0268222720 -0.0062594567 -0.0187682536 -0.0006112264 0.0196468466 Gradient of iOther State 0.0010503818 -0.0010239431 0.0004144905 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001098597 0.0000345463 -0.0003174467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0167440944 0.0035018445 -0.0044229985 0.0235951783 -0.0113866083 0.0279689714 0.0108429319 -0.0058981246 0.0211637542 -0.0457610167 0.0970158793 0.0101925134 -0.0029678454 -0.0096538998 0.0055454983 0.0354519980 -0.0060098372 -0.0896982039 -0.0023087557 -0.0066218055 0.0059538954 -0.0577302771 -0.0856371224 0.0352887553 0.0035011134 0.0246680221 0.0060257280 0.0176920568 0.0010110487 -0.0181149574 Gradient of iVec State. -0.0007037188 0.0000391874 -0.0003004765 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000029029 0.0001146964 0.0001130303 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0039682178 0.0038837402 0.0049456862 -0.0052545677 -0.0004944445 -0.0086506846 0.0049337226 -0.0033588575 -0.0000250508 0.0126717295 -0.0085126139 -0.0000046591 0.0009437144 0.0017170036 -0.0005640676 -0.0069367267 -0.0024038168 -0.0009919562 -0.0004344170 -0.0002331300 0.0000858855 0.0005528828 0.0110026625 0.0040941325 -0.0007311072 -0.0021542498 -0.0002337287 -0.0010761968 0.0003998223 0.0015318891 The angle between DerCp and UGrDif has cos=-0.102 and it is: 1.673 rad or : 95.87 degrees. The length**2 of DerCp is:0.0211 and GrDif is:0.0431 But the length of DerCp is:0.1453 and GrDif is:0.2077 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1453) and UGrDif(L=0.2077) is 95.87 degs Angle of Force (L=0.0252) and UGrDif(L=0.2077) is 48.00 degs Angle of Force (L=0.0252) and DerCp (L=0.1453) is 143.26 degs Projected Gradient of iVec State. -0.0004260732 -0.0002811944 -0.0005250161 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000502102 0.0000259200 -0.0000027407 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000699780 -0.0003261343 -0.0001064317 -0.0001239185 -0.0002470467 0.0001387751 -0.0009226569 -0.0000144578 -0.0004665961 0.0008056692 0.0006244088 -0.0006716083 0.0001183540 0.0000766843 0.0000812081 0.0006209754 -0.0000810950 0.0001812098 0.0001679032 0.0000909135 -0.0000353246 -0.0002108834 0.0004966374 0.0012972204 0.0000075584 -0.0002916177 -0.0001171012 -0.0001571165 -0.0000730182 0.0002264055 Projected Ivec Gradient: RMS= 0.00022 MAX= 0.00130 Leave Link 1003 at Tue Nov 17 21:34:27 2009, MaxMem= 104857600 cpu: 82.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.012671730 RMS 0.002297757 Leave Link 716 at Tue Nov 17 21:34:28 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:34:28 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.439107492 ECS= 2.210740314 EG= 0.230019443 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.879867249 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 120.1642890833 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:34:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:34:30 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:34:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:34:31 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.212948525944654 DIIS: error= 2.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212948525944654 IErMin= 1 ErrMin= 2.18D-03 ErrMax= 2.18D-03 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-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=8.13D-04 MaxDP=5.05D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212401628921313 Delta-E= -0.000546897023 Rises=F Damp=F DIIS: error= 9.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212401628921313 IErMin= 2 ErrMin= 9.82D-04 ErrMax= 9.82D-04 EMaxC= 1.00D-01 BMatC= 2.53D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: -0.670D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.664D+00 0.166D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.73D-04 MaxDP=4.44D-03 DE=-5.47D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212236895422862 Delta-E= -0.000164733498 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212236895422862 IErMin= 3 ErrMin= 1.38D-04 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.53D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: 0.293D+00-0.853D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.292D+00-0.852D+00 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.20D-03 DE=-1.65D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212228140413075 Delta-E= -0.000008755010 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212228140413075 IErMin= 4 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D+00 0.443D+00-0.933D+00 0.164D+01 Coeff: -0.147D+00 0.443D+00-0.933D+00 0.164D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.11D-05 MaxDP=3.80D-04 DE=-8.76D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212227145583910 Delta-E= -0.000000994829 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212227145583910 IErMin= 5 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 7.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.862D-01-0.260D+00 0.560D+00-0.121D+01 0.183D+01 Coeff: 0.862D-01-0.260D+00 0.560D+00-0.121D+01 0.183D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.88D-05 MaxDP=3.04D-04 DE=-9.95D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212226628537522 Delta-E= -0.000000517046 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212226628537522 IErMin= 6 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 2.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-01 0.940D-01-0.226D+00 0.718D+00-0.235D+01 0.279D+01 Coeff: -0.301D-01 0.940D-01-0.226D+00 0.718D+00-0.235D+01 0.279D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=7.63D-05 MaxDP=4.73D-04 DE=-5.17D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212226090332464 Delta-E= -0.000000538205 Rises=F Damp=F DIIS: error= 7.44D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212226090332464 IErMin= 7 ErrMin= 7.44D-06 ErrMax= 7.44D-06 EMaxC= 1.00D-01 BMatC= 4.66D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.585D-01 0.130D+00-0.377D+00 0.142D+01-0.243D+01 Coeff-Com: 0.230D+01 Coeff: 0.191D-01-0.585D-01 0.130D+00-0.377D+00 0.142D+01-0.243D+01 Coeff: 0.230D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=6.07D-05 MaxDP=3.66D-04 DE=-5.38D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212225865960107 Delta-E= -0.000000224372 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212225865960107 IErMin= 8 ErrMin= 4.20D-06 ErrMax= 4.20D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 4.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-04 0.704D-03-0.463D-02 0.501D-01-0.350D+00 0.836D+00 Coeff-Com: -0.150D+01 0.197D+01 Coeff: 0.758D-04 0.704D-03-0.463D-02 0.501D-01-0.350D+00 0.836D+00 Coeff: -0.150D+01 0.197D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=1.86D-04 DE=-2.24D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212225818182077 Delta-E= -0.000000047778 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212225818182077 IErMin= 9 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-02-0.160D-01 0.352D-01-0.790D-01 0.205D+00-0.343D+00 Coeff-Com: 0.489D+00-0.828D+00 0.153D+01 Coeff: 0.526D-02-0.160D-01 0.352D-01-0.790D-01 0.205D+00-0.343D+00 Coeff: 0.489D+00-0.828D+00 0.153D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.78D-06 MaxDP=4.75D-05 DE=-4.78D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212225814181394 Delta-E= -0.000000004001 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212225814181394 IErMin=10 ErrMin= 5.52D-07 ErrMax= 5.52D-07 EMaxC= 1.00D-01 BMatC= 2.72D-11 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-02 0.643D-02-0.147D-01 0.349D-01-0.941D-01 0.143D+00 Coeff-Com: -0.155D+00 0.199D+00-0.545D+00 0.143D+01 Coeff: -0.208D-02 0.643D-02-0.147D-01 0.349D-01-0.941D-01 0.143D+00 Coeff: -0.155D+00 0.199D+00-0.545D+00 0.143D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.11D-05 DE=-4.00D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212225813871584 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212225813871584 IErMin=11 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.34D-12 BMatP= 2.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-03-0.218D-02 0.492D-02-0.117D-01 0.326D-01-0.498D-01 Coeff-Com: 0.573D-01-0.799D-01 0.194D+00-0.645D+00 0.150D+01 Coeff: 0.711D-03-0.218D-02 0.492D-02-0.117D-01 0.326D-01-0.498D-01 Coeff: 0.573D-01-0.799D-01 0.194D+00-0.645D+00 0.150D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=3.05D-06 DE=-3.10D-10 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212225813846501 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212225813846501 IErMin=12 ErrMin= 4.72D-08 ErrMax= 4.72D-08 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 2.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.816D-03-0.183D-02 0.434D-02-0.120D-01 0.187D-01 Coeff-Com: -0.220D-01 0.297D-01-0.713D-01 0.240D+00-0.742D+00 0.156D+01 Coeff: -0.266D-03 0.816D-03-0.183D-02 0.434D-02-0.120D-01 0.187D-01 Coeff: -0.220D-01 0.297D-01-0.713D-01 0.240D+00-0.742D+00 0.156D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=8.76D-07 DE=-2.51D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212225813844000 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.99D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212225813844000 IErMin=13 ErrMin= 9.99D-09 ErrMax= 9.99D-09 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-04-0.153D-03 0.355D-03-0.909D-03 0.289D-02-0.502D-02 Coeff-Com: 0.640D-02-0.937D-02 0.229D-01-0.768D-01 0.251D+00-0.701D+00 Coeff-Com: 0.151D+01 Coeff: 0.493D-04-0.153D-03 0.355D-03-0.909D-03 0.289D-02-0.502D-02 Coeff: 0.640D-02-0.937D-02 0.229D-01-0.768D-01 0.251D+00-0.701D+00 Coeff: 0.151D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=2.48D-07 DE=-2.50D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.212225813844214 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.38D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.212225813844000 IErMin=14 ErrMin= 3.38D-09 ErrMax= 3.38D-09 EMaxC= 1.00D-01 BMatC= 1.31D-15 BMatP= 1.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04 0.495D-04-0.111D-03 0.257D-03-0.718D-03 0.130D-02 Coeff-Com: -0.183D-02 0.306D-02-0.721D-02 0.241D-01-0.803D-01 0.261D+00 Coeff-Com: -0.826D+00 0.163D+01 Coeff: -0.161D-04 0.495D-04-0.111D-03 0.257D-03-0.718D-03 0.130D-02 Coeff: -0.183D-02 0.306D-02-0.721D-02 0.241D-01-0.803D-01 0.261D+00 Coeff: -0.826D+00 0.163D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=8.53D-09 MaxDP=4.50D-08 DE= 2.13D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=8.53D-09 MaxDP=4.50D-08 DE= 2.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212225813844 A.U. after 15 cycles Convg = 0.8530D-08 -V/T = 1.0043 KE=-4.945048638401D+01 PE=-1.700015263143D+02 EE= 9.949994942888D+01 Leave Link 502 at Tue Nov 17 21:34:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:34:31 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212225813844 ONIOM: gridpoint 2 method: high system: model energy: -230.570209247727 ONIOM: gridpoint 3 method: low system: real energy: 0.794712230942 ONIOM: extrapolated energy = -229.987722830629 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=0.2077) is 95.92 degs Angle of Force (L=0.0252) and UGrDif(L=0.2077) is 48.07 degs Angle of Force (L=0.0252) and DerCp (L=0.1457) is 143.44 degs Conical Intersection: SCoef= 0.01802946 EDif= -0.00187225 (' Scaled Projected Gradient of iVec State. ') -0.0003317222 -0.0001893311 -0.0003893166 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000377996 0.0000198792 0.0000037650 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0002962851 -0.0003076476 0.0000702260 -0.0006536971 -0.0000490821 -0.0005358244 -0.0010246809 0.0000286056 -0.0008517391 0.0018800765 -0.0013044032 -0.0008565326 0.0001903053 0.0002851337 -0.0000305696 -0.0001574426 -0.0000176608 0.0017942333 0.0002014434 0.0002068593 -0.0001419868 0.0007238421 0.0021927767 0.0005837228 -0.0000701463 -0.0007814337 -0.0002311097 -0.0004994927 -0.0000836960 0.0005851318 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:34:31 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 0.000331722 0.000189331 0.000389317 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 -0.000037800 -0.000019879 -0.000003765 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000296285 0.000307648 -0.000070226 32 6 0.000653697 0.000049082 0.000535824 33 6 0.001024681 -0.000028606 0.000851739 34 6 -0.001880077 0.001304403 0.000856533 35 1 -0.000190305 -0.000285134 0.000030570 36 6 0.000157443 0.000017661 -0.001794233 37 1 -0.000201443 -0.000206859 0.000141987 38 6 -0.000723842 -0.002192777 -0.000583723 39 1 0.000070146 0.000781434 0.000231110 40 1 0.000499493 0.000083696 -0.000585132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192777 RMS 0.000401629 Leave Link 716 at Tue Nov 17 21:34:31 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001351041 RMS 0.000246500 Search for a local minimum. Step number 27 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 Eigenvalues --- 0.00170 0.00494 0.00503 0.00523 0.00542 Eigenvalues --- 0.00784 0.00870 0.01068 0.01259 0.01524 Eigenvalues --- 0.01693 0.01852 0.02019 0.02040 0.02176 Eigenvalues --- 0.02581 0.02853 0.03080 0.03525 0.03561 Eigenvalues --- 0.03606 0.03692 0.03848 0.04261 0.04472 Eigenvalues --- 0.04590 0.04757 0.04938 0.04942 0.04969 Eigenvalues --- 0.05009 0.05120 0.05296 0.05495 0.06335 Eigenvalues --- 0.06876 0.07698 0.07952 0.08033 0.08127 Eigenvalues --- 0.08206 0.08319 0.08501 0.08582 0.08639 Eigenvalues --- 0.08654 0.08740 0.09786 0.10000 0.10564 Eigenvalues --- 0.12006 0.12187 0.12261 0.12360 0.12419 Eigenvalues --- 0.12477 0.12943 0.13805 0.14075 0.15882 Eigenvalues --- 0.15965 0.16022 0.16179 0.16441 0.17739 Eigenvalues --- 0.18856 0.19895 0.21701 0.21893 0.21902 Eigenvalues --- 0.21940 0.22755 0.23532 0.23624 0.29296 Eigenvalues --- 0.29914 0.30136 0.30205 0.30436 0.30591 Eigenvalues --- 0.30632 0.30674 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 0.34871 0.36289 Eigenvalues --- 0.36483 0.36490 0.36499 0.37212 0.40100 Eigenvalues --- 0.42112 0.45004 0.68012 1.782321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 82.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00615590 RMS(Int)= 0.00001461 Iteration 2 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00000 0.00000 0.00000 0.00000 2.12381 R2 2.12632 0.00000 0.00000 -0.00001 -0.00001 2.12630 R3 2.87412 -0.00003 0.00000 -0.00030 -0.00030 2.87382 R4 2.80985 -0.00052 0.00000 -0.00077 -0.00077 2.80907 R5 2.12092 0.00000 0.00000 0.00000 0.00000 2.12091 R6 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R7 2.87139 0.00001 0.00000 0.00014 0.00014 2.87154 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.11911 0.00000 0.00000 0.00001 0.00001 2.11912 R10 2.87103 0.00003 0.00000 0.00002 0.00003 2.87105 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87115 0.00002 0.00000 0.00017 0.00017 2.87132 R14 2.11938 0.00000 0.00000 0.00000 0.00000 2.11938 R15 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 R16 2.88946 0.00004 0.00000 -0.00001 -0.00001 2.88945 R17 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 R18 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R19 2.88054 0.00003 0.00000 0.00017 0.00017 2.88072 R20 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87798 0.00003 0.00000 -0.00002 -0.00001 2.87797 R23 2.11989 0.00000 0.00000 0.00000 0.00000 2.11988 R24 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88559 0.00003 0.00000 0.00014 0.00014 2.88573 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88077 -0.00001 0.00000 -0.00022 -0.00022 2.88054 R29 2.12480 0.00000 0.00000 0.00001 0.00001 2.12481 R30 2.12432 0.00000 0.00000 -0.00001 -0.00001 2.12431 R31 2.80352 -0.00006 0.00000 -0.00003 -0.00004 2.80348 R32 2.63560 -0.00036 0.00000 -0.00005 -0.00005 2.63555 R33 2.63614 -0.00045 0.00000 0.00075 0.00075 2.63689 R34 2.77019 0.00093 0.00000 0.00181 0.00181 2.77200 R35 2.02934 0.00000 0.00000 0.00001 0.00001 2.02935 R36 2.76903 0.00130 0.00000 0.00070 0.00070 2.76973 R37 2.02942 -0.00001 0.00000 -0.00001 -0.00001 2.02941 R38 2.75114 -0.00135 0.00000 -0.00322 -0.00322 2.74792 R39 2.03539 -0.00012 0.00000 -0.00009 -0.00009 2.03530 R40 2.74660 0.00012 0.00000 0.00214 0.00214 2.74874 R41 2.03529 -0.00003 0.00000 -0.00005 -0.00005 2.03524 A1 1.88688 -0.00001 0.00000 0.00066 0.00066 1.88754 A2 1.87024 0.00003 0.00000 0.00041 0.00041 1.87065 A3 1.92246 0.00004 0.00000 0.00031 0.00031 1.92277 A4 2.04414 0.00002 0.00000 -0.00012 -0.00012 2.04401 A5 1.62404 0.00004 0.00000 -0.00010 -0.00010 1.62394 A6 2.10045 -0.00011 0.00000 -0.00105 -0.00106 2.09939 A7 1.83787 0.00001 0.00000 0.00018 0.00018 1.83805 A8 1.96590 0.00002 0.00000 0.00016 0.00016 1.96606 A9 1.92733 -0.00005 0.00000 -0.00071 -0.00072 1.92660 A10 1.87413 -0.00001 0.00000 0.00033 0.00033 1.87446 A11 1.85468 0.00001 0.00000 0.00047 0.00047 1.85515 A12 1.99275 0.00002 0.00000 -0.00031 -0.00030 1.99245 A13 1.90288 -0.00001 0.00000 -0.00024 -0.00024 1.90264 A14 1.92282 -0.00001 0.00000 -0.00006 -0.00006 1.92277 A15 1.92127 0.00003 0.00000 0.00071 0.00070 1.92196 A16 1.88659 0.00000 0.00000 -0.00005 -0.00006 1.88653 A17 1.87977 -0.00001 0.00000 -0.00036 -0.00036 1.87941 A18 1.94917 -0.00001 0.00000 -0.00002 -0.00002 1.94915 A19 1.88704 0.00002 0.00000 0.00005 0.00005 1.88709 A20 1.91307 0.00000 0.00000 0.00010 0.00009 1.91316 A21 1.98934 -0.00002 0.00000 -0.00020 -0.00019 1.98914 A22 1.85388 0.00000 0.00000 -0.00005 -0.00005 1.85383 A23 1.91366 0.00001 0.00000 0.00004 0.00004 1.91370 A24 1.90203 0.00000 0.00000 0.00007 0.00007 1.90210 A25 1.87235 -0.00003 0.00000 -0.00019 -0.00019 1.87216 A26 1.94119 -0.00003 0.00000 0.00010 0.00010 1.94130 A27 1.98303 0.00010 0.00000 0.00025 0.00025 1.98327 A28 1.85705 0.00002 0.00000 0.00003 0.00003 1.85708 A29 1.89811 -0.00004 0.00000 -0.00016 -0.00016 1.89795 A30 1.90710 -0.00002 0.00000 -0.00005 -0.00005 1.90706 A31 1.88729 -0.00004 0.00000 -0.00009 -0.00009 1.88719 A32 1.91519 -0.00001 0.00000 0.00026 0.00026 1.91545 A33 1.98528 0.00008 0.00000 -0.00035 -0.00034 1.98493 A34 1.84706 0.00001 0.00000 0.00004 0.00004 1.84710 A35 1.87881 -0.00003 0.00000 -0.00013 -0.00013 1.87868 A36 1.94376 -0.00002 0.00000 0.00028 0.00027 1.94404 A37 1.91127 0.00000 0.00000 -0.00003 -0.00004 1.91123 A38 1.88830 0.00000 0.00000 -0.00005 -0.00005 1.88824 A39 2.00166 0.00001 0.00000 0.00028 0.00028 2.00194 A40 1.86553 0.00000 0.00000 -0.00007 -0.00007 1.86547 A41 1.89501 0.00002 0.00000 0.00005 0.00005 1.89506 A42 1.89738 -0.00002 0.00000 -0.00020 -0.00020 1.89718 A43 1.93545 -0.00002 0.00000 -0.00019 -0.00019 1.93526 A44 1.88158 0.00001 0.00000 0.00014 0.00014 1.88172 A45 1.94494 0.00003 0.00000 0.00022 0.00021 1.94515 A46 1.86994 0.00000 0.00000 0.00002 0.00002 1.86995 A47 1.92072 -0.00001 0.00000 -0.00007 -0.00006 1.92066 A48 1.90911 0.00000 0.00000 -0.00011 -0.00011 1.90899 A49 1.85223 -0.00001 0.00000 0.00065 0.00065 1.85288 A50 1.98691 0.00001 0.00000 -0.00056 -0.00056 1.98635 A51 1.93780 0.00000 0.00000 -0.00035 -0.00037 1.93744 A52 1.87007 0.00000 0.00000 0.00035 0.00035 1.87042 A53 1.84212 0.00001 0.00000 0.00059 0.00059 1.84272 A54 1.96368 -0.00001 0.00000 -0.00046 -0.00046 1.96322 A55 1.94623 0.00002 0.00000 0.00008 0.00008 1.94631 A56 1.90175 0.00001 0.00000 0.00009 0.00009 1.90184 A57 1.84108 -0.00006 0.00000 -0.00081 -0.00082 1.84026 A58 1.87820 -0.00001 0.00000 0.00056 0.00056 1.87876 A59 2.00220 0.00003 0.00000 -0.00049 -0.00049 2.00171 A60 1.89220 0.00001 0.00000 0.00060 0.00060 1.89280 A61 2.15476 0.00032 0.00000 0.00017 0.00017 2.15493 A62 2.15453 0.00030 0.00000 0.00011 0.00011 2.15464 A63 1.97205 -0.00063 0.00000 -0.00023 -0.00023 1.97182 A64 2.01740 0.00017 0.00000 0.00052 0.00052 2.01792 A65 2.15680 -0.00002 0.00000 0.00026 0.00026 2.15705 A66 2.10670 -0.00015 0.00000 -0.00059 -0.00060 2.10611 A67 2.01851 -0.00012 0.00000 -0.00027 -0.00027 2.01823 A68 2.15646 0.00008 0.00000 0.00010 0.00010 2.15656 A69 2.10591 0.00004 0.00000 0.00018 0.00018 2.10609 A70 2.10146 0.00056 0.00000 -0.00076 -0.00076 2.10071 A71 2.08398 -0.00024 0.00000 0.00065 0.00064 2.08462 A72 2.09317 -0.00033 0.00000 0.00040 0.00040 2.09357 A73 2.10152 0.00035 0.00000 -0.00008 -0.00008 2.10144 A74 2.08288 -0.00014 0.00000 0.00059 0.00059 2.08347 A75 2.09415 -0.00023 0.00000 -0.00015 -0.00015 2.09400 A76 2.08866 0.00053 0.00000 0.00332 0.00331 2.09196 A77 2.09424 0.00024 0.00000 0.00229 0.00228 2.09652 A78 1.45534 -0.00127 0.00000 0.00021 0.00021 1.45554 D1 2.41730 0.00001 0.00000 0.00493 0.00493 2.42223 D2 0.38015 0.00000 0.00000 0.00435 0.00435 0.38450 D3 -1.87069 0.00000 0.00000 0.00524 0.00524 -1.86546 D4 0.29540 -0.00001 0.00000 0.00383 0.00383 0.29923 D5 -1.74175 -0.00002 0.00000 0.00324 0.00324 -1.73851 D6 2.29059 -0.00002 0.00000 0.00414 0.00413 2.29472 D7 -1.65348 0.00001 0.00000 0.00490 0.00489 -1.64858 D8 2.59256 0.00000 0.00000 0.00431 0.00431 2.59686 D9 0.34171 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D64 3.10641 -0.00001 0.00000 -0.00208 -0.00208 3.10432 D65 -1.13482 -0.00001 0.00000 -0.00209 -0.00209 -1.13691 D66 0.96029 0.00000 0.00000 -0.00201 -0.00202 0.95827 D67 1.08292 0.00000 0.00000 -0.00193 -0.00193 1.08099 D68 3.12488 -0.00001 0.00000 -0.00193 -0.00193 3.12295 D69 -1.06320 0.00001 0.00000 -0.00186 -0.00186 -1.06506 D70 0.73458 -0.00002 0.00000 -0.00266 -0.00266 0.73192 D71 2.78708 -0.00002 0.00000 -0.00212 -0.00212 2.78496 D72 -1.25871 -0.00003 0.00000 -0.00354 -0.00354 -1.26224 D73 -1.41994 0.00000 0.00000 -0.00251 -0.00251 -1.42246 D74 0.63256 0.00000 0.00000 -0.00198 -0.00198 0.63058 D75 2.86995 -0.00001 0.00000 -0.00339 -0.00339 2.86656 D76 2.81337 0.00000 0.00000 -0.00243 -0.00243 2.81093 D77 -1.41732 0.00000 0.00000 -0.00189 -0.00189 -1.41921 D78 0.82008 -0.00001 0.00000 -0.00331 -0.00331 0.81677 D79 2.35512 -0.00001 0.00000 0.00604 0.00603 2.36115 D80 -1.85740 0.00000 0.00000 0.00683 0.00683 -1.85057 D81 0.17101 -0.00002 0.00000 0.00714 0.00714 0.17815 D82 0.35551 -0.00001 0.00000 0.00512 0.00512 0.36062 D83 2.42618 0.00000 0.00000 0.00591 0.00591 2.43209 D84 -1.82860 -0.00002 0.00000 0.00623 0.00623 -1.82238 D85 -1.67819 -0.00001 0.00000 0.00458 0.00458 -1.67361 D86 0.39248 0.00000 0.00000 0.00538 0.00538 0.39786 D87 2.42088 -0.00002 0.00000 0.00569 0.00569 2.42658 D88 1.12162 -0.00009 0.00000 0.00121 0.00121 1.12283 D89 -1.95006 0.00011 0.00000 0.00017 0.00017 -1.94989 D90 -1.02724 -0.00009 0.00000 0.00201 0.00201 -1.02523 D91 2.18427 0.00011 0.00000 0.00098 0.00098 2.18524 D92 -3.12665 -0.00011 0.00000 0.00118 0.00118 -3.12548 D93 0.08485 0.00009 0.00000 0.00015 0.00014 0.08499 D94 3.08217 -0.00014 0.00000 0.00010 0.00010 3.08227 D95 -0.13173 -0.00021 0.00000 0.00300 0.00300 -0.12873 D96 -0.12278 -0.00029 0.00000 0.00105 0.00105 -0.12173 D97 2.94651 -0.00036 0.00000 0.00395 0.00394 2.95045 D98 -3.08197 -0.00007 0.00000 0.00046 0.00046 -3.08152 D99 0.13233 0.00004 0.00000 0.00035 0.00035 0.13268 D100 0.12297 0.00008 0.00000 -0.00049 -0.00049 0.12248 D101 -2.94591 0.00019 0.00000 -0.00060 -0.00060 -2.94651 D102 -0.72754 -0.00073 0.00000 -0.00207 -0.00208 -0.72962 D103 2.51672 -0.00058 0.00000 -0.00536 -0.00536 2.51136 D104 2.48411 -0.00066 0.00000 -0.00491 -0.00492 2.47919 D105 -0.55482 -0.00051 0.00000 -0.00819 -0.00819 -0.56301 D106 0.72898 0.00058 0.00000 -0.00113 -0.00113 0.72785 D107 -2.51595 0.00043 0.00000 0.00294 0.00294 -2.51301 D108 -2.48305 0.00047 0.00000 -0.00102 -0.00103 -2.48408 D109 0.55521 0.00032 0.00000 0.00304 0.00304 0.55825 D110 -2.92397 0.00015 0.00000 0.00428 0.00428 -2.91969 D111 1.24965 0.00052 0.00000 0.00079 0.00079 1.25044 D112 0.11441 0.00000 0.00000 0.00759 0.00759 0.12200 D113 -1.99515 0.00037 0.00000 0.00411 0.00410 -1.99105 D114 2.92913 -0.00041 0.00000 -0.00458 -0.00457 2.92456 D115 -1.24988 -0.00051 0.00000 -0.00009 -0.00009 -1.24996 D116 -0.10846 -0.00027 0.00000 -0.00871 -0.00871 -0.11717 D117 1.99572 -0.00037 0.00000 -0.00422 -0.00423 1.99150 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.031555 0.001800 NO RMS Displacement 0.006160 0.001200 NO Predicted change in Energy=-1.059013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:34:32 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 -0.564246 1.991036 1.864373 2 1 0 -1.210590 1.094602 2.068645 3 1 0 -0.979637 2.861848 2.443330 4 6 0 -0.472042 2.143573 0.354095 5 1 0 -0.556938 3.246054 0.161815 6 1 0 -1.320585 1.642829 -0.183452 7 6 0 0.905390 1.730101 -0.136577 8 1 0 1.231282 0.811447 0.419948 9 1 0 0.867695 1.480301 -1.229140 10 6 0 1.914838 2.827850 0.153634 11 1 0 1.803234 3.129755 1.231285 12 1 0 1.666866 3.737736 -0.453926 13 6 0 3.355569 2.429309 -0.118673 14 1 0 3.566938 2.660108 -1.195652 15 1 0 3.501067 1.323505 0.002829 16 6 0 4.371436 3.170428 0.751207 17 1 0 5.289996 3.354568 0.134903 18 1 0 3.973470 4.184806 1.017978 19 6 0 4.796253 2.395667 1.993422 20 1 0 3.943382 1.751980 2.344473 21 1 0 5.630336 1.702901 1.705797 22 6 0 5.260558 3.262533 3.156333 23 1 0 6.138361 3.894358 2.858541 24 1 0 4.423214 3.962265 3.418719 25 6 0 5.614925 2.416202 4.377017 26 1 0 6.177507 1.526722 3.987759 27 1 0 6.285895 2.937541 5.110606 28 6 0 4.360322 1.851859 5.033551 29 1 0 4.485756 0.766063 5.297347 30 1 0 4.162700 2.413541 5.987041 31 6 0 3.256145 2.135360 4.084176 32 6 0 3.178600 1.580745 2.806872 33 6 0 2.230833 3.044823 4.346288 34 6 0 1.973450 1.917373 2.041348 35 1 0 3.963632 0.996961 2.363976 36 6 0 1.185502 3.134250 3.322816 37 1 0 2.219522 3.697127 5.199323 38 6 0 0.671355 1.930445 2.688565 39 1 0 2.046399 2.064757 0.976941 40 1 0 0.735442 4.089149 3.109392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123870 0.000000 3 H 1.125191 1.821233 0.000000 4 C 1.520759 2.141373 2.266821 0.000000 5 H 2.115143 2.948222 2.351936 1.122339 0.000000 6 H 2.210630 2.320473 2.915860 1.122375 1.809060 7 C 2.496340 3.121576 3.389705 1.519551 2.127335 8 H 2.588766 2.959919 3.631306 2.163379 3.031778 9 H 3.446901 3.917068 4.336859 2.177489 2.661244 10 C 3.126139 4.054593 3.690779 2.491108 2.506918 11 H 2.702303 3.731777 3.047163 2.630380 2.593782 12 H 3.661056 4.650729 4.020603 2.787325 2.359277 13 C 4.414692 5.235993 5.054203 3.867268 4.006677 14 H 5.184408 5.994266 5.827026 4.356820 4.380913 15 H 4.520809 5.149729 5.329095 4.072038 4.493203 16 C 5.195293 6.099486 5.620720 4.967033 4.964068 17 H 6.254792 7.148736 6.699246 5.891997 5.848002 18 H 5.110761 6.125989 5.321195 4.936593 4.705196 19 C 5.377298 6.146593 5.812112 5.523213 5.721416 20 H 4.539422 5.203044 5.047544 4.859107 5.220070 21 H 6.203306 6.877497 6.751211 6.265805 6.561064 22 C 6.100345 6.910771 6.293564 6.478218 6.542986 23 H 7.038178 7.903775 7.204469 7.282508 7.247044 24 H 5.583592 6.464205 5.599384 6.055006 5.993522 25 C 6.684033 7.325494 6.886653 7.301328 7.519872 26 H 7.083473 7.645502 7.442615 7.602665 7.933895 27 H 7.639263 8.297424 7.740029 8.302078 8.450448 28 C 5.857852 6.356035 6.020339 6.733064 7.060952 29 H 6.228033 6.555976 6.512162 7.135337 7.612675 30 H 6.286408 6.779799 6.261189 7.299575 7.543296 31 C 4.420831 5.009718 4.600219 5.273799 5.581950 32 C 3.881435 4.477310 4.366271 4.433968 4.870711 33 C 3.883663 4.564473 3.736555 4.904630 5.032095 34 C 2.544926 3.288740 3.126395 2.979668 3.420658 35 H 4.662560 5.183563 5.283938 5.002954 5.508492 36 C 2.548649 3.387384 2.352769 3.541497 3.611167 37 H 4.667119 5.323529 4.304394 5.756238 5.769635 38 C 1.486497 2.150501 1.911394 2.608167 3.102258 39 H 2.758339 3.569453 3.455799 2.595514 2.972752 40 H 2.764298 3.719881 2.211652 3.582590 3.327051 6 7 8 9 10 6 H 0.000000 7 C 2.228178 0.000000 8 H 2.750874 1.122431 0.000000 9 H 2.430729 1.121390 1.816329 0.000000 10 C 3.462061 1.519296 2.145706 2.196466 0.000000 11 H 3.737737 2.153185 2.521895 3.106385 1.124693 12 H 3.658777 2.170520 3.084892 2.517071 1.121835 13 C 4.742274 2.548057 2.724002 2.885009 1.519438 14 H 5.093848 3.011709 3.388658 2.946011 2.139659 15 H 4.835803 2.631026 2.363920 2.911526 2.191328 16 C 5.967097 3.856965 3.941459 4.365147 2.551338 17 H 6.836020 4.683734 4.798112 4.993019 3.416060 18 H 5.994339 4.095325 4.388256 4.691453 2.612735 19 C 6.536150 4.485387 4.206495 5.162981 3.445890 20 H 5.840519 3.922434 3.455993 4.722751 3.173683 21 H 7.203344 5.071508 4.669023 5.598764 4.180866 22 C 7.555729 5.670899 5.452586 6.458016 4.516524 23 H 8.364148 6.406147 6.287329 7.093428 5.127583 24 H 7.165658 5.477023 5.395250 6.356450 4.270788 25 C 8.336502 6.559191 6.119637 7.405477 5.630014 26 H 8.581017 6.696770 6.140524 7.443943 5.879098 27 H 9.357450 7.611877 7.216070 8.465980 6.609822 28 C 7.715797 6.219454 5.670863 7.180376 5.544956 29 H 8.032526 6.578444 5.863675 7.496368 6.108876 30 H 8.290681 6.969638 6.492491 7.987569 6.265235 31 C 6.277077 4.848200 4.390830 5.862178 4.210441 32 C 5.402643 3.722053 3.175102 4.651855 3.192497 33 C 5.924247 4.856065 4.626361 5.949056 4.210140 34 C 3.984442 2.432937 2.098291 3.479917 2.096633 35 H 5.901651 4.017848 3.358482 4.767486 3.526375 36 C 4.560562 3.743995 3.718085 4.853540 3.266425 37 H 6.762157 5.836776 5.669761 6.933029 5.129079 38 C 3.506997 2.841890 2.590811 3.948366 2.962679 39 H 3.586239 1.629054 1.595444 2.568604 1.130245 40 H 4.588524 4.016255 4.268759 5.064232 3.423209 11 12 13 14 15 11 H 0.000000 12 H 1.796712 0.000000 13 C 2.173190 2.162429 0.000000 14 H 3.036650 2.306884 1.121529 0.000000 15 H 2.766637 3.066176 1.121933 1.796441 0.000000 16 C 2.613004 3.014778 1.529030 2.167464 2.174566 17 H 3.661980 3.690611 2.159261 2.285077 2.709783 18 H 2.422510 2.772508 2.180721 2.718479 3.072578 19 C 3.174571 4.193296 2.556882 3.428022 2.605667 20 H 2.778072 4.117863 2.621333 3.674084 2.421267 21 H 4.111907 4.951167 3.005149 3.686768 2.752785 22 C 3.959359 5.116093 3.879292 4.708612 4.098808 23 H 4.693176 5.566977 4.330600 4.957022 4.660439 24 H 3.513152 4.758703 4.000370 4.870446 4.413810 25 C 4.993372 6.377432 5.031509 5.942085 4.979548 26 H 5.413143 6.705448 5.063672 5.913322 4.804612 27 H 5.931300 7.275972 6.015851 6.873033 6.037364 28 C 4.756989 6.397159 5.280946 6.331326 5.130852 29 H 5.414409 7.060746 5.777282 6.825736 5.414082 30 H 5.356981 7.033401 6.158851 7.211574 6.118556 31 C 3.352426 5.068313 4.214289 5.314935 4.168512 32 C 2.602602 4.191749 3.051260 4.163655 2.834222 33 C 3.145361 4.882647 4.645403 5.713692 4.841701 34 C 1.468007 3.103886 2.614961 3.683616 2.615694 35 H 3.240234 4.552753 2.930001 3.948971 2.428089 36 C 2.180852 3.854827 4.129162 5.129581 4.434293 37 H 4.029954 5.680343 5.583820 6.617147 5.854911 38 C 2.200719 3.759335 3.915924 4.899383 3.948269 39 H 1.121625 2.233895 1.745622 2.717838 1.901160 40 H 2.363875 3.699768 4.476667 5.347236 4.994818 16 17 18 19 20 16 C 0.000000 17 H 1.121378 0.000000 18 H 1.121831 1.789513 0.000000 19 C 1.524409 2.148806 2.197608 0.000000 20 H 2.175712 3.043658 2.771125 1.124704 0.000000 21 H 2.156318 2.304678 3.062376 1.121760 1.804475 22 C 2.565862 3.022974 2.660778 1.522957 2.162369 23 H 2.843757 2.903325 2.856358 2.189922 3.109980 24 H 2.783040 3.450225 2.452621 2.150548 2.503917 25 C 3.906612 4.356792 4.135876 2.520351 2.714126 26 H 4.054495 4.355823 4.554424 2.576879 2.782524 27 H 4.766944 5.091497 4.863392 3.497070 3.813714 28 C 4.480761 5.207607 4.660163 3.118997 2.723041 29 H 5.144068 5.830779 5.501203 3.697017 3.160011 30 H 5.294375 6.033559 5.278709 4.043599 3.708647 31 C 3.663867 4.606492 3.757173 2.609778 1.909409 32 C 2.859320 3.839773 3.257774 1.985598 0.909959 33 C 4.185997 5.214420 3.926065 3.541011 2.934541 34 C 2.997491 4.086506 3.191961 2.863438 1.999968 35 H 2.737022 3.505184 3.460370 1.669415 0.755542 36 C 4.094467 5.201750 3.766791 3.917948 3.236314 37 H 4.969294 5.932411 4.560461 4.314063 3.860758 38 C 4.356779 5.466366 4.333240 4.208853 3.294907 39 H 2.584427 3.590760 2.865292 2.950328 2.359347 40 H 4.430073 5.489185 3.855903 4.539104 4.042072 21 22 23 24 25 21 H 0.000000 22 C 2.161768 0.000000 23 H 2.527724 1.121793 0.000000 24 H 3.081553 1.122326 1.805585 0.000000 25 C 2.764860 1.527063 2.182819 2.174584 0.000000 26 H 2.353250 2.131925 2.623426 3.055031 1.122138 27 H 3.680600 2.230722 2.451339 2.717005 1.122563 28 C 3.564978 2.514831 3.473311 2.658091 1.524319 29 H 3.884194 3.378850 4.297105 3.707946 2.201134 30 H 4.581267 3.152616 3.985419 3.010430 2.168211 31 C 3.388287 2.479734 3.592133 2.267700 2.393422 32 C 2.690409 2.699090 3.757082 2.755914 3.016459 33 C 4.508832 3.262304 4.266600 2.551200 3.442119 34 C 3.678506 3.722596 4.682174 3.475641 4.354827 35 H 1.925994 2.728124 3.656357 3.180679 2.965357 36 C 4.941666 4.080473 5.032309 3.343290 4.609416 37 H 5.274022 3.689252 4.568967 2.845541 3.720983 38 C 5.060544 4.801463 5.811540 4.328726 5.246495 39 H 3.675156 4.063894 4.861277 3.900265 4.941498 40 H 5.623544 4.600236 5.412246 3.702898 5.311777 26 27 28 29 30 26 H 0.000000 27 H 1.806362 0.000000 28 C 2.121686 2.211893 0.000000 29 H 2.270604 2.826781 1.124400 0.000000 30 H 2.973721 2.355986 1.124137 1.815001 0.000000 31 C 2.985647 3.297944 1.483540 2.204247 2.126057 32 C 3.223485 4.099192 2.535364 2.928282 3.431542 33 C 4.243749 4.127859 2.535787 3.343941 2.612029 34 C 4.649217 5.390572 3.828149 4.270682 4.539547 35 H 2.796169 4.086897 2.831050 2.988410 3.895243 36 C 5.286436 5.408225 3.827613 4.516499 4.059707 37 H 4.673776 4.137660 2.831169 3.706287 2.458461 38 C 5.671737 6.197063 4.371912 4.765625 4.827299 39 H 5.140093 5.985171 4.675003 5.128643 5.449906 40 H 6.078950 6.011538 4.674143 5.467624 4.778559 31 32 33 34 35 31 C 0.000000 32 C 1.394675 0.000000 33 C 1.395382 2.326282 0.000000 34 C 2.421977 1.466878 2.578786 0.000000 35 H 2.180728 1.073887 3.335549 2.216319 0.000000 36 C 2.421779 2.579150 1.465677 1.934893 3.633921 37 H 2.181113 3.335075 1.073916 3.633301 4.286257 38 C 2.944633 2.534278 2.534138 1.454137 3.437417 39 H 3.335173 2.205627 3.513836 1.077036 2.596119 40 H 3.334883 3.514631 2.203798 2.718455 4.531940 36 37 38 39 40 36 C 0.000000 37 H 2.215244 0.000000 38 C 1.454568 3.438298 0.000000 39 H 2.718104 4.530244 2.199646 0.000000 40 H 1.077004 2.593065 2.200275 3.219336 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): 0.9774466 0.4541266 0.3437903 Leave Link 202 at Tue Nov 17 21:34:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 21:34:33 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= 580.520245503 ECS= 7.167806516 EG= 0.825962180 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.514014199 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 675.9538657073 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:34:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:34:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:34:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:34:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.783978326990564 DIIS: error= 8.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.783978326990564 IErMin= 1 ErrMin= 8.29D-04 ErrMax= 8.29D-04 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 4.89D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.56D-04 MaxDP=1.84D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.783795067831761 Delta-E= -0.000183259159 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.783795067831761 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 4.89D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.50D-03 DE=-1.83D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.783747007028524 Delta-E= -0.000048060803 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.783747007028524 IErMin= 3 ErrMin= 6.97D-05 ErrMax= 6.97D-05 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 8.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00-0.800D+00 0.156D+01 Coeff: 0.241D+00-0.800D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=6.74D-04 DE=-4.81D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.783743055868058 Delta-E= -0.000003951160 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.783743055868058 IErMin= 4 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 4.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.606D+00-0.136D+01 0.193D+01 Coeff: -0.177D+00 0.606D+00-0.136D+01 0.193D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=3.90D-04 DE=-3.95D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.783742143368841 Delta-E= -0.000000912499 Rises=F Damp=F DIIS: error= 1.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.783742143368841 IErMin= 5 ErrMin= 1.41D-05 ErrMax= 1.41D-05 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-01-0.155D+00 0.399D+00-0.956D+00 0.167D+01 Coeff: 0.439D-01-0.155D+00 0.399D+00-0.956D+00 0.167D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=1.94D-04 DE=-9.12D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.783741788159091 Delta-E= -0.000000355210 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.783741788159091 IErMin= 6 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.455D-01 0.869D-01 0.861D-02-0.778D+00 0.171D+01 Coeff: 0.138D-01-0.455D-01 0.869D-01 0.861D-02-0.778D+00 0.171D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.84D-04 DE=-3.55D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.783741572551207 Delta-E= -0.000000215608 Rises=F Damp=F DIIS: error= 8.65D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.783741572551207 IErMin= 7 ErrMin= 8.65D-06 ErrMax= 8.65D-06 EMaxC= 1.00D-01 BMatC= 4.78D-09 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.408D-01-0.957D-01 0.183D+00-0.273D+00-0.287D+00 Coeff-Com: 0.144D+01 Coeff: -0.117D-01 0.408D-01-0.957D-01 0.183D+00-0.273D+00-0.287D+00 Coeff: 0.144D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=9.61D-06 MaxDP=1.50D-04 DE=-2.16D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.783741442930705 Delta-E= -0.000000129621 Rises=F Damp=F DIIS: error= 6.99D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.783741442930705 IErMin= 8 ErrMin= 6.99D-06 ErrMax= 6.99D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 4.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-02 0.263D-01-0.565D-01 0.818D-01 0.645D-02-0.359D+00 Coeff-Com: -0.203D+00 0.151D+01 Coeff: -0.774D-02 0.263D-01-0.565D-01 0.818D-01 0.645D-02-0.359D+00 Coeff: -0.203D+00 0.151D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.61D-04 DE=-1.30D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.783741337024594 Delta-E= -0.000000105906 Rises=F Damp=F DIIS: error= 5.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.783741337024594 IErMin= 9 ErrMin= 5.31D-06 ErrMax= 5.31D-06 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.124D-01-0.268D-01 0.317D-01 0.121D-01 0.346D-03 Coeff-Com: -0.468D+00 0.143D+00 0.130D+01 Coeff: -0.360D-02 0.124D-01-0.268D-01 0.317D-01 0.121D-01 0.346D-03 Coeff: -0.468D+00 0.143D+00 0.130D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=1.35D-04 DE=-1.06D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.783741269462212 Delta-E= -0.000000067562 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.783741269462212 IErMin=10 ErrMin= 3.81D-06 ErrMax= 3.81D-06 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-02 0.623D-02-0.168D-01 0.361D-01-0.621D-01 0.151D+00 Coeff-Com: -0.206D+00-0.403D+00 0.661D-01 0.143D+01 Coeff: -0.162D-02 0.623D-02-0.168D-01 0.361D-01-0.621D-01 0.151D+00 Coeff: -0.206D+00-0.403D+00 0.661D-01 0.143D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=1.53D-04 DE=-6.76D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.783741218546879 Delta-E= -0.000000050915 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.783741218546879 IErMin=11 ErrMin= 2.32D-06 ErrMax= 2.32D-06 EMaxC= 1.00D-01 BMatC= 9.90D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.912D-03 0.361D-02-0.103D-01 0.229D-01-0.493D-01 0.991D-01 Coeff-Com: -0.108D+00-0.315D-01-0.318D+00 0.431D+00 0.961D+00 Coeff: -0.912D-03 0.361D-02-0.103D-01 0.229D-01-0.493D-01 0.991D-01 Coeff: -0.108D+00-0.315D-01-0.318D+00 0.431D+00 0.961D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=7.03D-05 DE=-5.09D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.783741201801149 Delta-E= -0.000000016746 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.783741201801149 IErMin=12 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 9.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.408D-02 0.880D-02-0.120D-01 0.101D-01 0.215D-01 Coeff-Com: 0.531D-02-0.384D-01-0.433D-01-0.421D+00 0.220D-01 0.145D+01 Coeff: 0.122D-02-0.408D-02 0.880D-02-0.120D-01 0.101D-01 0.215D-01 Coeff: 0.531D-02-0.384D-01-0.433D-01-0.421D+00 0.220D-01 0.145D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=6.56D-06 MaxDP=1.05D-04 DE=-1.67D-08 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.783741190140290 Delta-E= -0.000000011661 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.783741190140290 IErMin=13 ErrMin= 9.35D-07 ErrMax= 9.35D-07 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 3.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.758D-03-0.236D-02 0.434D-02-0.342D-02-0.494D-02 0.250D-01 Coeff-Com: -0.293D-02-0.929D-02-0.289D-01-0.206D+00-0.197D+00 0.923D+00 Coeff-Com: 0.502D+00 Coeff: 0.758D-03-0.236D-02 0.434D-02-0.342D-02-0.494D-02 0.250D-01 Coeff: -0.293D-02-0.929D-02-0.289D-01-0.206D+00-0.197D+00 0.923D+00 Coeff: 0.502D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=7.88D-07 MaxDP=1.15D-05 DE=-1.17D-08 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.783741188815270 Delta-E= -0.000000001325 Rises=F Damp=F DIIS: error= 5.92D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.783741188815270 IErMin=14 ErrMin= 5.92D-07 ErrMax= 5.92D-07 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 2.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-06-0.245D-04 0.173D-03-0.135D-02 0.341D-02-0.768D-02 Coeff-Com: 0.440D-02 0.801D-02 0.102D-01 0.596D-01 0.842D-02-0.451D+00 Coeff-Com: -0.435D-01 0.141D+01 Coeff: -0.529D-06-0.245D-04 0.173D-03-0.135D-02 0.341D-02-0.768D-02 Coeff: 0.440D-02 0.801D-02 0.102D-01 0.596D-01 0.842D-02-0.451D+00 Coeff: -0.435D-01 0.141D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=2.53D-05 DE=-1.33D-09 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.783741188143722 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.783741188143722 IErMin=15 ErrMin= 3.52D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-03-0.649D-03 0.145D-02-0.287D-02 0.349D-02-0.551D-02 Coeff-Com: 0.576D-02 0.359D-02 0.387D-03 0.220D-01 0.820D-02-0.175D+00 Coeff-Com: -0.946D-01 0.509D+00 0.724D+00 Coeff: 0.192D-03-0.649D-03 0.145D-02-0.287D-02 0.349D-02-0.551D-02 Coeff: 0.576D-02 0.359D-02 0.387D-03 0.220D-01 0.820D-02-0.175D+00 Coeff: -0.946D-01 0.509D+00 0.724D+00 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.96D-06 DE=-6.72D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.783741188078579 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.783741188078579 IErMin=16 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D-04-0.176D-03 0.326D-03-0.815D-04-0.122D-02 0.221D-02 Coeff-Com: -0.435D-03 0.500D-03-0.234D-02-0.986D-02-0.636D-02 0.815D-01 Coeff-Com: 0.408D-01-0.415D+00-0.203D+00 0.151D+01 Coeff: 0.558D-04-0.176D-03 0.326D-03-0.815D-04-0.122D-02 0.221D-02 Coeff: -0.435D-03 0.500D-03-0.234D-02-0.986D-02-0.636D-02 0.815D-01 Coeff: 0.408D-01-0.415D+00-0.203D+00 0.151D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.46D-07 MaxDP=5.35D-06 DE=-6.51D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.783741188052773 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.783741188052773 IErMin=17 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D-01 BMatC= 3.18D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.136D-03 0.255D-03-0.237D-03-0.161D-03 0.423D-03 Coeff-Com: 0.644D-03-0.396D-03-0.335D-03-0.319D-02-0.132D-03 0.181D-01 Coeff-Com: 0.403D-02-0.607D-01-0.509D-01 0.733D-01 0.102D+01 Coeff: 0.448D-04-0.136D-03 0.255D-03-0.237D-03-0.161D-03 0.423D-03 Coeff: 0.644D-03-0.396D-03-0.335D-03-0.319D-02-0.132D-03 0.181D-01 Coeff: 0.403D-02-0.607D-01-0.509D-01 0.733D-01 0.102D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=5.96D-07 DE=-2.58D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.783741188052204 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.34D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.783741188052204 IErMin=18 ErrMin= 4.34D-08 ErrMax= 4.34D-08 EMaxC= 1.00D-01 BMatC= 6.24D-14 BMatP= 3.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.678D-04 0.170D-03-0.360D-03 0.626D-03-0.445D-03 Coeff-Com: -0.522D-04-0.351D-03 0.346D-03 0.209D-02 0.803D-03-0.122D-01 Coeff-Com: -0.484D-02 0.614D-01 0.395D-01-0.276D+00-0.288D+00 0.148D+01 Coeff: 0.184D-04-0.678D-04 0.170D-03-0.360D-03 0.626D-03-0.445D-03 Coeff: -0.522D-04-0.351D-03 0.346D-03 0.209D-02 0.803D-03-0.122D-01 Coeff: -0.484D-02 0.614D-01 0.395D-01-0.276D+00-0.288D+00 0.148D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=5.19D-07 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.783741188052431 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.783741188052204 IErMin=19 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 8.75D-15 BMatP= 6.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.05D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.06D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.10D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.10D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.188D-04-0.288D-04 0.448D-04 0.611D-04-0.810D-04-0.820D-03 Coeff-Com: 0.179D-05 0.358D-02 0.102D-02-0.176D-01-0.128D-01 0.942D-01 Coeff-Com: 0.122D+00-0.866D+00 0.168D+01 Coeff: -0.188D-04-0.288D-04 0.448D-04 0.611D-04-0.810D-04-0.820D-03 Coeff: 0.179D-05 0.358D-02 0.102D-02-0.176D-01-0.128D-01 0.942D-01 Coeff: 0.122D+00-0.866D+00 0.168D+01 Gap= 0.223 Goal= None Shift= 0.000 RMSDP=9.62D-09 MaxDP=1.93D-07 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=9.62D-09 MaxDP=1.93D-07 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.783741188052 A.U. after 20 cycles Convg = 0.9620D-08 -V/T = 1.0054 KE=-1.448266772737D+02 PE=-1.145921912660D+03 EE= 6.155784654142D+02 Leave Link 502 at Tue Nov 17 21:34:34 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:34:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:34:35 2009, MaxMem= 104857600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7539136893 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:34:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.735D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:34:35 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:34:35 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.908116688774 Leave Link 401 at Tue Nov 17 21:34:36 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:34:38 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000019 CU -0.000017 UV -0.000021 TOTAL -230.570153 ITN= 1 MaxIt= 64 E= -230.5700971993 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5701649184 DE=-6.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5701904088 DE=-2.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5701985663 DE=-8.16D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702037591 DE=-5.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702065672 DE=-2.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702082900 DE=-1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702093039 DE=-1.01D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702099194 DE=-6.16D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702102895 DE=-3.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702105152 DE=-2.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702106528 DE=-1.38D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702107376 DE=-8.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702107902 DE=-5.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702108231 DE=-3.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5702108438 DE=-2.07D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5702108570 DE=-1.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5702108654 DE=-8.45D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5715626137 ( 1) 0.8406019 ( 3)-0.2442873 ( 2) 0.2224163 ( 4)-0.1719238 ( 13)-0.1652726 ( 9)-0.1499130 ( 31)-0.1403189 ( 64) 0.1072064 ( 36) 0.0844500 ( 17) 0.0740841 ( 30)-0.0680637 ( 69)-0.0654667 ( 101)-0.0651997 ( 43)-0.0625147 ( 41) 0.0538239 ( 73) 0.0511594 ( 23) 0.0495015 ( 6) 0.0488129 ( 67) 0.0422759 ( 57)-0.0392938 ( 20)-0.0390890 ( 78)-0.0386548 ( 105)-0.0370618 ( 42)-0.0354659 ( 48)-0.0342204 ( 33) 0.0339584 ( 62)-0.0332003 ( 38)-0.0301422 ( 84) 0.0293175 ( 47) 0.0291666 ( 60)-0.0289383 ( 50)-0.0264447 ( 85) 0.0246969 ( 14)-0.0242853 ( 34)-0.0238149 ( 88) 0.0233429 ( 46) 0.0229647 ( 135) 0.0229313 ( 90)-0.0228610 ( 160) 0.0225439 ( 142)-0.0220714 ( 5) 0.0215923 ( 93) 0.0211122 ( 171) 0.0209716 ( 53)-0.0209024 ( 40)-0.0207108 ( 24)-0.0206845 ( 15)-0.0202690 ( 110) 0.0200857 ( 29)-0.0196902 ( ( 2) EIGENVALUE -230.5702108709 ( 4) 0.8598387 ( 6)-0.2400824 ( 20) 0.1963917 ( 1) 0.1676867 ( 47)-0.1453739 ( 5)-0.1038898 ( 24) 0.1030644 ( 37) 0.0980294 ( 22) 0.0969371 ( 58) 0.0792638 ( 21)-0.0764930 ( 7)-0.0757915 ( 137)-0.0757405 ( 113) 0.0713819 ( 71)-0.0659269 ( 70)-0.0642844 ( 106) 0.0555765 ( 76) 0.0508715 ( 3)-0.0491981 ( 19)-0.0465750 ( 2) 0.0452995 ( 45) 0.0425435 ( 26) 0.0395858 ( 99)-0.0346422 ( 13)-0.0341275 ( 32)-0.0314040 ( 107)-0.0311564 ( 28) 0.0305243 ( 9)-0.0302735 ( 39)-0.0294246 ( 66) 0.0284607 ( 31)-0.0283289 ( 154)-0.0255474 ( 166)-0.0251531 ( 125)-0.0241176 ( 56) 0.0240612 ( 72)-0.0231244 ( 63) 0.0226754 ( 149) 0.0217823 ( 68) 0.0215389 ( 64) 0.0214505 ( 108)-0.0206156 ( 52)-0.0203860 ( 103) 0.0194847 ( 173)-0.0180114 ( 36) 0.0172848 ( 132) 0.0170858 ( 124) 0.0169054 ( 49)-0.0168117 ( 150) 0.0165547 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191926D+01 2 0.255833D-02 0.100866D+01 3 0.164326D-02 0.913433D-01 0.182826D+01 4 -0.621227D-01 -0.392842D+00 -0.386646D+00 0.101051D+01 5 0.186426D-01 -0.331094D+00 -0.125435D+00 -0.574223D-01 0.140618D+00 6 0.463615D-03 -0.383692D-01 0.634879D-01 -0.310681D-01 -0.999082D-03 6 6 0.926869D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193742D+01 2 -0.255822D-02 0.180470D+01 3 -0.164328D-02 -0.913434D-01 0.174475D+01 4 0.621228D-01 0.392842D+00 0.386646D+00 0.288803D+00 5 -0.186424D-01 0.331094D+00 0.125435D+00 0.574222D-01 0.151663D+00 6 -0.463633D-03 0.383693D-01 -0.634879D-01 0.310681D-01 0.999020D-03 6 6 0.726675D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192834D+01 2 0.539493D-07 0.140668D+01 3 -0.108997D-07 -0.654112D-07 0.178651D+01 4 0.126369D-07 -0.114007D-06 -0.578228D-07 0.649657D+00 5 0.932783D-07 -0.126160D-07 0.789513D-08 -0.612273D-07 0.146141D+00 6 -0.862591D-08 0.446772D-07 -0.654951D-08 0.513729D-09 -0.311962D-07 6 6 0.826772D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:39:50 2009, MaxMem= 104857600 cpu: 311.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:39:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:39:50 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= -0.0013517 Derivative Coupling 0.0014417457 -0.0018928463 -0.0016182158 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003318496 -0.0005855641 -0.0006631657 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0222351910 -0.0281575906 -0.0313752382 0.0275910526 0.0042979631 0.0503580359 -0.0402071609 0.0229273891 -0.0078222207 -0.0658733221 0.0377826779 -0.0069464996 -0.0047050287 -0.0084029036 0.0030214426 0.0408787830 0.0161115698 0.0274102088 0.0044417099 0.0035464193 -0.0021218572 0.0078650381 -0.0487322327 -0.0252527032 0.0040011408 0.0064274890 -0.0006366481 0.0019990010 -0.0033223711 -0.0043531388 Unscaled Gradient Difference -0.0002592177 -0.0009157524 -0.0029118742 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005332772 -0.0006048994 -0.0003063838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0026433280 -0.0335527693 -0.0269115404 -0.0001061094 0.0179044152 0.0181196239 -0.0554212501 0.0304983061 -0.0341528127 -0.0118409900 -0.0781530290 -0.0195790470 -0.0010261920 0.0031179242 -0.0036441654 0.0000478126 0.0245592323 0.1364734637 0.0075835755 0.0117173360 -0.0094683469 0.0777236859 0.0535619912 -0.0672866832 -0.0002484485 -0.0236444307 -0.0080190550 -0.0196294715 -0.0044883242 0.0176868210 Gradient of iOther State 0.0003510990 -0.0002427612 0.0017414777 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003145670 0.0003972781 0.0000463211 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0054976184 0.0202991471 0.0137853082 0.0093830149 -0.0148993779 0.0008569547 0.0354956359 -0.0196640637 0.0278873252 -0.0116403871 0.0832000010 0.0146942274 -0.0005769551 -0.0055713300 0.0043532224 0.0141577268 -0.0160948166 -0.1132164697 -0.0051755999 -0.0092923474 0.0077975034 -0.0668421931 -0.0642878197 0.0522892586 0.0014507329 0.0232687228 0.0069466913 0.0182138743 0.0028873675 -0.0171818203 Gradient of iVec State. 0.0000918812 -0.0011585136 -0.0011703964 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002187102 -0.0002076213 -0.0002600627 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0081409464 -0.0132536221 -0.0131262322 0.0092769055 0.0030050374 0.0189765786 -0.0199256142 0.0108342425 -0.0062654875 -0.0234813772 0.0050469720 -0.0048848196 -0.0016031470 -0.0024534058 0.0007090569 0.0142055394 0.0084644157 0.0232569940 0.0024079756 0.0024249885 -0.0016708435 0.0108814928 -0.0107258285 -0.0149974246 0.0012022844 -0.0003757079 -0.0010723637 -0.0014155972 -0.0016009567 0.0005050008 The angle between DerCp and UGrDif has cos= 0.248 and it is: 1.320 rad or : 75.65 degrees. The length**2 of DerCp is:0.0196 and GrDif is:0.0486 But the length of DerCp is:0.1400 and GrDif is:0.2205 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1400) and UGrDif(L=0.2205) is 75.65 degs Angle of Force (L=0.0577) and UGrDif(L=0.2205) is 53.18 degs Angle of Force (L=0.0577) and DerCp (L=0.1400) is 22.53 degs Projected Gradient of iVec State. -0.0003721637 -0.0004195667 -0.0003188113 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000506695 0.0000541874 -0.0000026624 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002984605 -0.0002030949 0.0003338680 -0.0001049530 -0.0003070264 -0.0000379293 -0.0005147938 -0.0001203477 -0.0000757619 0.0001666296 0.0002551382 -0.0004981834 0.0001045551 0.0000852187 0.0000567846 0.0002842470 0.0004434351 -0.0001672636 0.0001127632 0.0000076847 0.0000292538 0.0001778210 0.0003329666 0.0005477434 -0.0001341669 -0.0001221616 -0.0000275376 -0.0000690686 -0.0000064334 0.0001604997 Projected Ivec Gradient: RMS= 0.00014 MAX= 0.00055 Leave Link 1003 at Tue Nov 17 21:41:13 2009, MaxMem= 104857600 cpu: 82.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.023481377 RMS 0.005268233 Leave Link 716 at Tue Nov 17 21:41:13 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:41:14 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= 86.432845720 ECS= 2.210105203 EG= 0.230030692 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.872981614 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 120.1574034492 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:41:16 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= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:41:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:41:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:41:16 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=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= 0.212609941419174 DIIS: error= 8.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212609941419174 IErMin= 1 ErrMin= 8.28D-04 ErrMax= 8.28D-04 EMaxC= 1.00D-01 BMatC= 2.03D-05 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.24D-04 MaxDP=1.91D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212523301107282 Delta-E= -0.000086640312 Rises=F Damp=F DIIS: error= 3.68D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212523301107282 IErMin= 2 ErrMin= 3.68D-04 ErrMax= 3.68D-04 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 2.03D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: -0.665D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.663D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=1.71D-03 DE=-8.66D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212497158774980 Delta-E= -0.000026142332 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212497158774980 IErMin= 3 ErrMin= 5.46D-05 ErrMax= 5.46D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 3.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D+00-0.852D+00 0.156D+01 Coeff: 0.292D+00-0.852D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.62D-05 MaxDP=4.96D-04 DE=-2.61D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212495558803013 Delta-E= -0.000001599972 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212495558803013 IErMin= 4 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D+00 0.485D+00-0.103D+01 0.170D+01 Coeff: -0.162D+00 0.485D+00-0.103D+01 0.170D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=2.37D-04 DE=-1.60D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212495233252440 Delta-E= -0.000000325551 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212495233252440 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00-0.449D+00 0.971D+00-0.196D+01 0.229D+01 Coeff: 0.149D+00-0.449D+00 0.971D+00-0.196D+01 0.229D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=2.42D-04 DE=-3.26D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212494987703494 Delta-E= -0.000000245549 Rises=F Damp=F DIIS: error= 8.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212494987703494 IErMin= 6 ErrMin= 8.61D-06 ErrMax= 8.61D-06 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 7.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-01 0.131D+00-0.322D+00 0.986D+00-0.261D+01 0.286D+01 Coeff: -0.422D-01 0.131D+00-0.322D+00 0.986D+00-0.261D+01 0.286D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=3.52D-04 DE=-2.46D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212494767024822 Delta-E= -0.000000220679 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212494767024822 IErMin= 7 ErrMin= 3.77D-06 ErrMax= 3.77D-06 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 4.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.822D-01 0.187D+00-0.479D+00 0.121D+01-0.180D+01 Coeff-Com: 0.193D+01 Coeff: 0.267D-01-0.822D-01 0.187D+00-0.479D+00 0.121D+01-0.180D+01 Coeff: 0.193D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.12D-05 MaxDP=1.83D-04 DE=-2.21D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212494716084834 Delta-E= -0.000000050940 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212494716084834 IErMin= 8 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-02-0.197D-01 0.419D-01-0.864D-01 0.116D+00 0.450D-01 Coeff-Com: -0.725D+00 0.162D+01 Coeff: 0.671D-02-0.197D-01 0.419D-01-0.864D-01 0.116D+00 0.450D-01 Coeff: -0.725D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.27D-05 DE=-5.09D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212494708531466 Delta-E= -0.000000007553 Rises=F Damp=F DIIS: error= 6.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212494708531466 IErMin= 9 ErrMin= 6.68D-07 ErrMax= 6.68D-07 EMaxC= 1.00D-01 BMatC= 4.19D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-02-0.110D-01 0.255D-01-0.668D-01 0.139D+00-0.163D+00 Coeff-Com: 0.237D+00-0.653D+00 0.149D+01 Coeff: 0.355D-02-0.110D-01 0.255D-01-0.668D-01 0.139D+00-0.163D+00 Coeff: 0.237D+00-0.653D+00 0.149D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.71D-05 DE=-7.55D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212494707931086 Delta-E= -0.000000000600 Rises=F Damp=F DIIS: error= 2.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212494707931086 IErMin=10 ErrMin= 2.38D-07 ErrMax= 2.38D-07 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 4.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-03 0.241D-02-0.614D-02 0.194D-01-0.508D-01 0.651D-01 Coeff-Com: -0.747D-01 0.160D+00-0.527D+00 0.141D+01 Coeff: -0.721D-03 0.241D-02-0.614D-02 0.194D-01-0.508D-01 0.651D-01 Coeff: -0.747D-01 0.160D+00-0.527D+00 0.141D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=3.54D-06 DE=-6.00D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212494707889675 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212494707889675 IErMin=11 ErrMin= 7.54D-08 ErrMax= 7.54D-08 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.814D-03 0.209D-02-0.723D-02 0.205D-01-0.271D-01 Coeff-Com: 0.342D-01-0.797D-01 0.243D+00-0.817D+00 0.163D+01 Coeff: 0.238D-03-0.814D-03 0.209D-02-0.723D-02 0.205D-01-0.271D-01 Coeff: 0.342D-01-0.797D-01 0.243D+00-0.817D+00 0.163D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.15D-06 DE=-4.14D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212494707885426 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.72D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212494707885426 IErMin=12 ErrMin= 1.72D-08 ErrMax= 1.72D-08 EMaxC= 1.00D-01 BMatC= 2.59D-14 BMatP= 3.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.370D-03-0.983D-03 0.356D-02-0.104D-01 0.141D-01 Coeff-Com: -0.180D-01 0.394D-01-0.119D+00 0.407D+00-0.966D+00 0.165D+01 Coeff: -0.105D-03 0.370D-03-0.983D-03 0.356D-02-0.104D-01 0.141D-01 Coeff: -0.180D-01 0.394D-01-0.119D+00 0.407D+00-0.966D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=3.03D-07 DE=-4.25D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212494707885185 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.75D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.212494707885185 IErMin=13 ErrMin= 4.75D-09 ErrMax= 4.75D-09 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 2.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-04-0.168D-03 0.441D-03-0.155D-02 0.444D-02-0.592D-02 Coeff-Com: 0.738D-02-0.159D-01 0.478D-01-0.163D+00 0.401D+00-0.863D+00 Coeff-Com: 0.159D+01 Coeff: 0.487D-04-0.168D-03 0.441D-03-0.155D-02 0.444D-02-0.592D-02 Coeff: 0.738D-02-0.159D-01 0.478D-01-0.163D+00 0.401D+00-0.863D+00 Coeff: 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.57D-09 MaxDP=5.68D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=9.57D-09 MaxDP=5.68D-08 DE=-2.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212494707885 A.U. after 14 cycles Convg = 0.9570D-08 -V/T = 1.0043 KE=-4.945061223475D+01 PE=-1.699892315155D+02 EE= 9.949493500888D+01 Leave Link 502 at Tue Nov 17 21:41:16 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:41:16 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212494707885 ONIOM: gridpoint 2 method: high system: model energy: -230.570210870889 ONIOM: gridpoint 3 method: low system: real energy: 0.783741188052 ONIOM: extrapolated energy = -229.998964390722 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=0.1404) and UGrDif(L=0.2207) is 75.54 degs Angle of Force (L=0.0579) and UGrDif(L=0.2207) is 53.20 degs Angle of Force (L=0.0579) and DerCp (L=0.1404) is 22.40 degs Conical Intersection: SCoef= 0.01224893 EDif= -0.00135174 (' Scaled Projected Gradient of iVec State. ') -0.0002721974 -0.0003114321 -0.0002566681 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000414086 0.0000339252 -0.0000044989 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003378689 -0.0005981387 0.0000086670 -0.0001180356 -0.0000847480 0.0001674202 -0.0011913720 0.0002516318 -0.0004999200 0.0000464796 -0.0007391991 -0.0007402948 0.0000937147 0.0001278256 0.0000098834 0.0002674301 0.0007439789 0.0015292965 0.0002057945 0.0001528397 -0.0000883575 0.0010435121 0.0009053723 -0.0003816271 -0.0001389813 -0.0004208571 -0.0001276409 -0.0003156222 -0.0000611984 0.0003837400 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:41:16 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 0.000272197 0.000311432 0.000256668 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 -0.000041409 -0.000033925 0.000004499 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000337869 0.000598139 -0.000008667 32 6 0.000118036 0.000084748 -0.000167420 33 6 0.001191372 -0.000251632 0.000499920 34 6 -0.000046480 0.000739199 0.000740295 35 1 -0.000093715 -0.000127826 -0.000009883 36 6 -0.000267430 -0.000743979 -0.001529297 37 1 -0.000205795 -0.000152840 0.000088357 38 6 -0.001043512 -0.000905372 0.000381627 39 1 0.000138981 0.000420857 0.000127641 40 1 0.000315622 0.000061198 -0.000383740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529297 RMS 0.000276440 Leave Link 716 at Tue Nov 17 21:41:17 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000872149 RMS 0.000159733 Search for a local minimum. Step number 28 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 Eigenvalues --- 0.00201 0.00494 0.00505 0.00523 0.00543 Eigenvalues --- 0.00784 0.00870 0.01070 0.01232 0.01519 Eigenvalues --- 0.01694 0.01839 0.02030 0.02054 0.02183 Eigenvalues --- 0.02609 0.02871 0.03110 0.03527 0.03563 Eigenvalues --- 0.03608 0.03698 0.03841 0.04255 0.04458 Eigenvalues --- 0.04585 0.04756 0.04938 0.04942 0.04968 Eigenvalues --- 0.05009 0.05122 0.05299 0.05500 0.06321 Eigenvalues --- 0.06869 0.07686 0.07957 0.08025 0.08110 Eigenvalues --- 0.08207 0.08320 0.08494 0.08584 0.08636 Eigenvalues --- 0.08652 0.08743 0.09772 0.10090 0.10558 Eigenvalues --- 0.12009 0.12187 0.12254 0.12360 0.12418 Eigenvalues --- 0.12477 0.12960 0.13847 0.14089 0.15889 Eigenvalues --- 0.15962 0.16007 0.16182 0.16424 0.17863 Eigenvalues --- 0.19607 0.19887 0.21824 0.21896 0.21903 Eigenvalues --- 0.21940 0.23009 0.23602 0.24165 0.29298 Eigenvalues --- 0.29916 0.30135 0.30202 0.30436 0.30591 Eigenvalues --- 0.30632 0.30674 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 0.34863 0.36139 Eigenvalues --- 0.36481 0.36490 0.36499 0.37033 0.39975 Eigenvalues --- 0.42202 0.45277 0.60576 1.628391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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)= 0.00128021 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 R2 2.12630 0.00000 0.00000 0.00000 0.00000 2.12630 R3 2.87382 -0.00001 0.00000 -0.00006 -0.00006 2.87375 R4 2.80907 -0.00037 0.00000 -0.00127 -0.00127 2.80780 R5 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 R6 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R7 2.87154 0.00001 0.00000 0.00003 0.00003 2.87156 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 R10 2.87105 0.00002 0.00000 -0.00006 -0.00006 2.87100 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87132 0.00001 0.00000 0.00004 0.00004 2.87137 R14 2.11938 0.00000 0.00000 0.00000 0.00000 2.11938 R15 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 R16 2.88945 0.00002 0.00000 -0.00002 -0.00002 2.88943 R17 2.11910 0.00000 0.00000 0.00000 0.00000 2.11910 R18 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R19 2.88072 0.00001 0.00000 0.00008 0.00008 2.88079 R20 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87797 0.00002 0.00000 -0.00004 -0.00004 2.87793 R23 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 R24 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88573 0.00000 0.00000 0.00008 0.00008 2.88581 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88054 -0.00001 0.00000 -0.00005 -0.00005 2.88050 R29 2.12481 0.00000 0.00000 0.00000 0.00000 2.12481 R30 2.12431 0.00000 0.00000 0.00000 0.00000 2.12431 R31 2.80348 -0.00004 0.00000 -0.00001 -0.00001 2.80347 R32 2.63555 -0.00015 0.00000 0.00011 0.00011 2.63567 R33 2.63689 -0.00074 0.00000 -0.00018 -0.00018 2.63671 R34 2.77200 -0.00008 0.00000 0.00006 0.00006 2.77206 R35 2.02935 0.00000 0.00000 0.00000 0.00000 2.02935 R36 2.76973 0.00087 0.00000 0.00074 0.00074 2.77047 R37 2.02941 -0.00002 0.00000 -0.00005 -0.00005 2.02936 R38 2.74792 -0.00008 0.00000 0.00057 0.00058 2.74849 R39 2.03530 -0.00006 0.00000 0.00000 0.00000 2.03530 R40 2.74874 -0.00073 0.00000 0.00026 0.00026 2.74899 R41 2.03524 0.00000 0.00000 0.00003 0.00003 2.03527 A1 1.88754 -0.00001 0.00000 0.00019 0.00019 1.88773 A2 1.87065 0.00001 0.00000 -0.00008 -0.00008 1.87057 A3 1.92277 0.00000 0.00000 0.00002 0.00002 1.92279 A4 2.04401 0.00001 0.00000 0.00054 0.00054 2.04456 A5 1.62394 0.00003 0.00000 0.00037 0.00037 1.62431 A6 2.09939 -0.00004 0.00000 -0.00093 -0.00093 2.09847 A7 1.83805 0.00002 0.00000 -0.00025 -0.00026 1.83779 A8 1.96606 0.00000 0.00000 0.00034 0.00034 1.96639 A9 1.92660 -0.00003 0.00000 -0.00026 -0.00026 1.92634 A10 1.87446 0.00000 0.00000 0.00008 0.00008 1.87454 A11 1.85515 -0.00001 0.00000 -0.00003 -0.00003 1.85511 A12 1.99245 0.00002 0.00000 0.00009 0.00009 1.99254 A13 1.90264 0.00000 0.00000 -0.00009 -0.00009 1.90255 A14 1.92277 0.00001 0.00000 -0.00008 -0.00008 1.92268 A15 1.92196 -0.00003 0.00000 0.00021 0.00021 1.92218 A16 1.88653 0.00000 0.00000 0.00009 0.00009 1.88662 A17 1.87941 0.00002 0.00000 -0.00027 -0.00027 1.87914 A18 1.94915 0.00000 0.00000 0.00013 0.00013 1.94928 A19 1.88709 0.00000 0.00000 -0.00003 -0.00003 1.88706 A20 1.91316 -0.00002 0.00000 0.00016 0.00016 1.91332 A21 1.98914 0.00004 0.00000 -0.00018 -0.00018 1.98896 A22 1.85383 0.00001 0.00000 -0.00008 -0.00008 1.85375 A23 1.91370 -0.00002 0.00000 0.00011 0.00011 1.91381 A24 1.90210 -0.00001 0.00000 0.00003 0.00003 1.90212 A25 1.87216 0.00000 0.00000 -0.00016 -0.00016 1.87200 A26 1.94130 0.00000 0.00000 0.00007 0.00007 1.94137 A27 1.98327 0.00000 0.00000 0.00017 0.00017 1.98344 A28 1.85708 0.00000 0.00000 -0.00001 -0.00001 1.85707 A29 1.89795 -0.00001 0.00000 0.00002 0.00002 1.89797 A30 1.90706 0.00001 0.00000 -0.00010 -0.00010 1.90695 A31 1.88719 -0.00002 0.00000 0.00000 0.00000 1.88719 A32 1.91545 -0.00002 0.00000 0.00013 0.00013 1.91558 A33 1.98493 0.00006 0.00000 -0.00021 -0.00021 1.98473 A34 1.84710 0.00001 0.00000 -0.00007 -0.00007 1.84703 A35 1.87868 -0.00002 0.00000 -0.00006 -0.00006 1.87862 A36 1.94404 -0.00002 0.00000 0.00020 0.00020 1.94424 A37 1.91123 0.00001 0.00000 -0.00004 -0.00004 1.91119 A38 1.88824 0.00000 0.00000 -0.00008 -0.00008 1.88816 A39 2.00194 -0.00002 0.00000 0.00024 0.00024 2.00218 A40 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86545 A41 1.89506 0.00001 0.00000 -0.00004 -0.00004 1.89502 A42 1.89718 0.00000 0.00000 -0.00008 -0.00008 1.89710 A43 1.93526 0.00000 0.00000 0.00009 0.00009 1.93534 A44 1.88172 0.00000 0.00000 -0.00009 -0.00009 1.88163 A45 1.94515 0.00001 0.00000 -0.00001 -0.00001 1.94514 A46 1.86995 0.00000 0.00000 0.00001 0.00001 1.86997 A47 1.92066 -0.00001 0.00000 0.00004 0.00004 1.92070 A48 1.90899 0.00000 0.00000 -0.00004 -0.00004 1.90895 A49 1.85288 0.00000 0.00000 0.00001 0.00001 1.85289 A50 1.98635 0.00001 0.00000 0.00009 0.00009 1.98644 A51 1.93744 -0.00002 0.00000 -0.00031 -0.00031 1.93713 A52 1.87042 0.00000 0.00000 0.00010 0.00010 1.87051 A53 1.84272 0.00000 0.00000 -0.00008 -0.00008 1.84264 A54 1.96322 0.00001 0.00000 0.00019 0.00019 1.96341 A55 1.94631 0.00000 0.00000 0.00007 0.00007 1.94638 A56 1.90184 0.00002 0.00000 0.00003 0.00003 1.90187 A57 1.84026 -0.00004 0.00000 -0.00036 -0.00036 1.83990 A58 1.87876 -0.00001 0.00000 0.00015 0.00015 1.87891 A59 2.00171 0.00002 0.00000 0.00001 0.00001 2.00173 A60 1.89280 0.00001 0.00000 0.00008 0.00008 1.89288 A61 2.15493 0.00011 0.00000 -0.00011 -0.00011 2.15482 A62 2.15464 0.00015 0.00000 0.00007 0.00007 2.15472 A63 1.97182 -0.00026 0.00000 0.00008 0.00008 1.97190 A64 2.01792 -0.00006 0.00000 -0.00006 -0.00006 2.01786 A65 2.15705 0.00008 0.00000 0.00044 0.00044 2.15750 A66 2.10611 -0.00002 0.00000 -0.00033 -0.00033 2.10578 A67 2.01823 -0.00007 0.00000 -0.00005 -0.00005 2.01818 A68 2.15656 0.00010 0.00000 0.00036 0.00036 2.15692 A69 2.10609 -0.00003 0.00000 -0.00022 -0.00022 2.10587 A70 2.10071 0.00042 0.00000 0.00086 0.00086 2.10157 A71 2.08462 -0.00029 0.00000 -0.00050 -0.00051 2.08411 A72 2.09357 -0.00014 0.00000 -0.00003 -0.00003 2.09354 A73 2.10144 0.00030 0.00000 0.00043 0.00043 2.10187 A74 2.08347 -0.00011 0.00000 0.00006 0.00006 2.08353 A75 2.09400 -0.00020 0.00000 -0.00031 -0.00031 2.09369 A76 2.09196 0.00044 0.00000 0.00203 0.00203 2.09399 A77 2.09652 0.00003 0.00000 0.00002 0.00002 2.09654 A78 1.45554 -0.00084 0.00000 -0.00029 -0.00029 1.45526 D1 2.42223 0.00000 0.00000 -0.00093 -0.00093 2.42131 D2 0.38450 0.00000 0.00000 -0.00105 -0.00105 0.38345 D3 -1.86546 -0.00001 0.00000 -0.00123 -0.00123 -1.86668 D4 0.29923 0.00000 0.00000 -0.00149 -0.00149 0.29774 D5 -1.73851 -0.00001 0.00000 -0.00161 -0.00161 -1.74011 D6 2.29472 -0.00002 0.00000 -0.00179 -0.00179 2.29294 D7 -1.64858 -0.00001 0.00000 -0.00174 -0.00174 -1.65032 D8 2.59686 -0.00002 0.00000 -0.00185 -0.00185 2.59501 D9 0.34691 -0.00003 0.00000 -0.00203 -0.00203 0.34488 D10 2.10866 0.00040 0.00000 0.00140 0.00140 2.11007 D11 -2.42295 -0.00042 0.00000 0.00244 0.00244 -2.42051 D12 -2.24421 0.00040 0.00000 0.00177 0.00177 -2.24244 D13 -0.49264 -0.00041 0.00000 0.00281 0.00281 -0.48984 D14 -0.07951 0.00041 0.00000 0.00230 0.00230 -0.07721 D15 1.67206 -0.00040 0.00000 0.00333 0.00333 1.67539 D16 0.71294 -0.00001 0.00000 0.00086 0.00087 0.71380 D17 2.78033 -0.00001 0.00000 0.00087 0.00087 2.78120 D18 -1.34533 -0.00002 0.00000 0.00112 0.00112 -1.34420 D19 2.69757 -0.00001 0.00000 0.00042 0.00042 2.69800 D20 -1.51821 0.00000 0.00000 0.00043 0.00043 -1.51779 D21 0.63931 -0.00002 0.00000 0.00068 0.00068 0.63999 D22 -1.52266 0.00000 0.00000 0.00055 0.00055 -1.52211 D23 0.54474 0.00000 0.00000 0.00056 0.00056 0.54530 D24 2.70226 -0.00001 0.00000 0.00081 0.00081 2.70307 D25 0.86419 -0.00001 0.00000 -0.00019 -0.00019 0.86401 D26 -1.14954 0.00000 0.00000 -0.00016 -0.00016 -1.14970 D27 2.99673 0.00000 0.00000 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0.00081 1.67936 D46 -0.43559 0.00000 0.00000 0.00052 0.00052 -0.43507 D47 1.57142 -0.00001 0.00000 0.00051 0.00051 1.57193 D48 -2.52102 0.00000 0.00000 0.00073 0.00073 -2.52029 D49 1.58470 0.00000 0.00000 0.00047 0.00047 1.58517 D50 -2.69148 -0.00001 0.00000 0.00046 0.00046 -2.69102 D51 -0.50074 0.00000 0.00000 0.00068 0.00068 -0.50006 D52 -0.54480 0.00000 0.00000 -0.00057 -0.00057 -0.54537 D53 1.48237 0.00000 0.00000 -0.00065 -0.00065 1.48172 D54 -2.68011 -0.00001 0.00000 -0.00065 -0.00065 -2.68076 D55 -2.63507 -0.00001 0.00000 -0.00039 -0.00039 -2.63546 D56 -0.60790 0.00000 0.00000 -0.00047 -0.00047 -0.60838 D57 1.51281 -0.00001 0.00000 -0.00048 -0.00048 1.51233 D58 1.63066 0.00000 0.00000 -0.00038 -0.00038 1.63028 D59 -2.62535 0.00001 0.00000 -0.00047 -0.00047 -2.62582 D60 -0.50464 0.00000 0.00000 -0.00047 -0.00047 -0.50511 D61 -1.03483 0.00000 0.00000 -0.00018 -0.00018 -1.03500 D62 1.00713 0.00000 0.00000 -0.00017 -0.00017 1.00696 D63 3.10231 0.00000 0.00000 -0.00029 -0.00029 3.10202 D64 3.10432 0.00000 0.00000 -0.00026 -0.00026 3.10406 D65 -1.13691 0.00000 0.00000 -0.00025 -0.00025 -1.13716 D66 0.95827 0.00000 0.00000 -0.00037 -0.00037 0.95790 D67 1.08099 0.00000 0.00000 -0.00018 -0.00018 1.08081 D68 3.12295 0.00000 0.00000 -0.00017 -0.00017 3.12277 D69 -1.06506 0.00000 0.00000 -0.00029 -0.00029 -1.06535 D70 0.73192 0.00000 0.00000 0.00049 0.00049 0.73241 D71 2.78496 0.00000 0.00000 0.00066 0.00066 2.78562 D72 -1.26224 0.00001 0.00000 0.00073 0.00073 -1.26152 D73 -1.42246 0.00000 0.00000 0.00036 0.00036 -1.42210 D74 0.63058 0.00000 0.00000 0.00053 0.00053 0.63111 D75 2.86656 0.00000 0.00000 0.00060 0.00060 2.86716 D76 2.81093 0.00000 0.00000 0.00034 0.00034 2.81127 D77 -1.41921 0.00000 0.00000 0.00051 0.00051 -1.41870 D78 0.81677 0.00001 0.00000 0.00058 0.00058 0.81735 D79 2.36115 -0.00001 0.00000 -0.00061 -0.00061 2.36053 D80 -1.85057 0.00000 0.00000 -0.00036 -0.00036 -1.85093 D81 0.17815 -0.00001 0.00000 -0.00044 -0.00044 0.17771 D82 0.36062 0.00000 0.00000 -0.00043 -0.00043 0.36019 D83 2.43209 0.00000 0.00000 -0.00018 -0.00018 2.43191 D84 -1.82238 0.00000 0.00000 -0.00025 -0.00025 -1.82263 D85 -1.67361 -0.00001 0.00000 -0.00060 -0.00060 -1.67421 D86 0.39786 0.00000 0.00000 -0.00035 -0.00035 0.39751 D87 2.42658 0.00000 0.00000 -0.00042 -0.00042 2.42615 D88 1.12283 -0.00008 0.00000 -0.00018 -0.00018 1.12265 D89 -1.94989 0.00004 0.00000 -0.00111 -0.00111 -1.95100 D90 -1.02523 -0.00007 0.00000 -0.00002 -0.00002 -1.02525 D91 2.18524 0.00006 0.00000 -0.00096 -0.00096 2.18429 D92 -3.12548 -0.00008 0.00000 -0.00028 -0.00028 -3.12576 D93 0.08499 0.00005 0.00000 -0.00122 -0.00122 0.08378 D94 3.08227 -0.00003 0.00000 -0.00133 -0.00133 3.08095 D95 -0.12873 -0.00011 0.00000 -0.00039 -0.00039 -0.12912 D96 -0.12173 -0.00013 0.00000 -0.00048 -0.00048 -0.12221 D97 2.95045 -0.00021 0.00000 0.00045 0.00046 2.95091 D98 -3.08152 0.00006 0.00000 0.00094 0.00094 -3.08057 D99 0.13268 0.00009 0.00000 -0.00040 -0.00040 0.13228 D100 0.12248 0.00017 0.00000 0.00010 0.00010 0.12258 D101 -2.94651 0.00019 0.00000 -0.00124 -0.00124 -2.94776 D102 -0.72962 -0.00038 0.00000 0.00066 0.00066 -0.72896 D103 2.51136 -0.00033 0.00000 -0.00310 -0.00310 2.50826 D104 2.47919 -0.00031 0.00000 -0.00027 -0.00027 2.47892 D105 -0.56301 -0.00026 0.00000 -0.00404 -0.00404 -0.56705 D106 0.72785 0.00043 0.00000 0.00020 0.00020 0.72805 D107 -2.51301 0.00034 0.00000 0.00233 0.00233 -2.51068 D108 -2.48408 0.00041 0.00000 0.00153 0.00153 -2.48255 D109 0.55825 0.00032 0.00000 0.00366 0.00366 0.56191 D110 -2.91969 -0.00002 0.00000 -0.00042 -0.00042 -2.92012 D111 1.25044 0.00036 0.00000 -0.00070 -0.00070 1.24974 D112 0.12200 -0.00008 0.00000 0.00334 0.00334 0.12534 D113 -1.99105 0.00030 0.00000 0.00306 0.00306 -1.98799 D114 2.92456 -0.00021 0.00000 -0.00170 -0.00170 2.92286 D115 -1.24996 -0.00020 0.00000 0.00051 0.00051 -1.24945 D116 -0.11717 -0.00012 0.00000 -0.00387 -0.00387 -0.12104 D117 1.99150 -0.00011 0.00000 -0.00166 -0.00166 1.98984 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.009279 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy=-3.714772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:41:19 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 -0.564412 1.991836 1.864360 2 1 0 -1.210994 1.095865 2.069912 3 1 0 -0.978727 2.863426 2.442918 4 6 0 -0.472675 2.142404 0.353891 5 1 0 -0.558295 3.244625 0.160439 6 1 0 -1.320845 1.640448 -0.183114 7 6 0 0.905139 1.729404 -0.136150 8 1 0 1.231330 0.811304 0.421115 9 1 0 0.867789 1.478891 -1.228561 10 6 0 1.914161 2.827572 0.153797 11 1 0 1.802041 3.130057 1.231232 12 1 0 1.666299 3.737133 -0.454296 13 6 0 3.355042 2.429007 -0.117811 14 1 0 3.566567 2.659245 -1.194879 15 1 0 3.500673 1.323289 0.004316 16 6 0 4.370734 3.170596 0.751854 17 1 0 5.289179 3.354929 0.135439 18 1 0 3.972591 4.184922 1.018557 19 6 0 4.795944 2.395799 1.993963 20 1 0 3.943101 1.752245 2.345326 21 1 0 5.629764 1.702888 1.705928 22 6 0 5.260973 3.262323 3.156810 23 1 0 6.138946 3.893855 2.858900 24 1 0 4.423942 3.962323 3.419477 25 6 0 5.615238 2.415671 4.377355 26 1 0 6.177726 1.526207 3.987925 27 1 0 6.286114 2.936764 5.111206 28 6 0 4.360338 1.851277 5.033219 29 1 0 4.485254 0.765226 5.296208 30 1 0 4.162581 2.412432 5.986991 31 6 0 3.256815 2.135939 4.083443 32 6 0 3.179953 1.582320 2.805600 33 6 0 2.231092 3.044647 4.346055 34 6 0 1.974545 1.918549 2.040244 35 1 0 3.964987 0.998888 2.362245 36 6 0 1.185681 3.134366 3.322128 37 1 0 2.218379 3.695556 5.200104 38 6 0 0.671674 1.931014 2.686595 39 1 0 2.048510 2.069667 0.976433 40 1 0 0.736679 4.089571 3.107756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123870 0.000000 3 H 1.125192 1.821361 0.000000 4 C 1.520725 2.141282 2.267156 0.000000 5 H 2.114915 2.947757 2.351975 1.122339 0.000000 6 H 2.210839 2.320509 2.916978 1.122375 1.809114 7 C 2.496095 3.121874 3.389181 1.519566 2.127322 8 H 2.588686 2.960481 3.630873 2.163325 3.031791 9 H 3.446806 3.917648 4.336625 2.177440 2.660987 10 C 3.125349 4.054245 3.689196 2.491281 2.507392 11 H 2.701203 3.730911 3.044987 2.630498 2.594400 12 H 3.660369 4.650455 4.019126 2.787747 2.359932 13 C 4.413869 5.235655 5.052485 3.867307 4.007102 14 H 5.183567 5.994005 5.825372 4.356751 4.381100 15 H 4.520136 5.149583 5.327647 4.071933 4.493453 16 C 5.194498 6.098973 5.618789 4.967309 4.964935 17 H 6.253936 7.148273 6.697215 5.892105 5.848568 18 H 5.109736 6.125126 5.318901 4.937008 4.706321 19 C 5.377118 6.146454 5.810943 5.523802 5.722778 20 H 4.539428 5.203016 5.046646 4.859744 5.221445 21 H 6.202935 6.877276 6.749975 6.265855 6.561826 22 C 6.100793 6.910950 6.293061 6.479605 6.545413 23 H 7.038594 7.903978 7.203895 7.283968 7.249568 24 H 5.584343 6.464550 5.599114 6.056961 5.996591 25 C 6.684524 7.325546 6.886429 7.302439 7.522105 26 H 7.083979 7.645727 7.442448 7.603534 7.935779 27 H 7.639673 8.297289 7.739707 8.303269 8.452858 28 C 5.857866 6.355437 6.019944 6.733416 7.062461 29 H 6.227462 6.554811 6.511437 7.134717 7.613208 30 H 6.286291 6.778803 6.260743 7.300023 7.545060 31 C 4.421185 5.009729 4.600042 5.274343 5.583387 32 C 3.882513 4.478648 4.366623 4.434666 4.871820 33 C 3.883563 4.563610 3.736002 4.905280 5.033890 34 C 2.546096 3.290189 3.126780 2.980399 3.421611 35 H 4.663613 5.185136 5.284252 5.003395 5.509207 36 C 2.548194 3.386382 2.351826 3.541831 3.612463 37 H 4.666238 5.321381 4.303022 5.756721 5.771610 38 C 1.485826 2.149932 1.911176 2.606862 3.101591 39 H 2.760767 3.573283 3.456124 2.597926 2.973517 40 H 2.763940 3.719251 2.210896 3.582983 3.328299 6 7 8 9 10 6 H 0.000000 7 C 2.228256 0.000000 8 H 2.750666 1.122431 0.000000 9 H 2.430880 1.121389 1.816388 0.000000 10 C 3.462374 1.519265 2.145473 2.196531 0.000000 11 H 3.737877 2.153136 2.521629 3.106406 1.124694 12 H 3.659597 2.170612 3.084804 2.517292 1.121835 13 C 4.742363 2.547902 2.723519 2.884946 1.519461 14 H 5.093958 3.011430 3.388164 2.945805 2.139557 15 H 4.835571 2.630865 2.363423 2.911404 2.191399 16 C 5.967377 3.856933 3.941003 4.365150 2.551487 17 H 6.836178 4.683577 4.797685 4.992865 3.416019 18 H 5.994900 4.095385 4.387795 4.691688 2.612919 19 C 6.536460 4.485512 4.206060 5.162923 3.446347 20 H 5.840773 3.922684 3.455670 4.722809 3.174228 21 H 7.203009 5.071098 4.668179 5.598018 4.180877 22 C 7.556843 5.671570 5.452480 6.458496 4.517548 23 H 8.365415 6.406864 6.287258 7.093975 5.128679 24 H 7.167450 5.478173 5.395541 6.357508 4.272157 25 C 8.337151 6.559552 6.119189 7.405547 5.630815 26 H 8.581327 6.696974 6.140037 7.443749 5.879802 27 H 9.358209 7.612316 7.215634 8.466184 6.610734 28 C 7.715596 6.218973 5.669545 7.179586 5.544880 29 H 8.031175 6.577034 5.861457 7.494530 6.108043 30 H 8.290604 6.969240 6.491134 7.986948 6.265293 31 C 6.277260 4.847743 4.389749 5.861445 4.209893 32 C 5.403052 3.721599 3.174487 4.650941 3.191386 33 C 5.924643 4.855736 4.625202 5.948658 4.209821 34 C 3.985003 2.432302 2.097602 3.478978 2.094911 35 H 5.901734 4.017250 3.357984 4.766227 3.525226 36 C 4.560831 3.743301 3.716796 4.852878 3.265445 37 H 6.762293 5.836605 5.668501 6.932923 5.129441 38 C 3.505679 2.839550 2.588313 3.946052 2.960179 39 H 3.589056 1.631231 1.599887 2.570042 1.126588 40 H 4.589273 4.015183 4.267289 5.063249 3.421255 11 12 13 14 15 11 H 0.000000 12 H 1.796656 0.000000 13 C 2.173293 2.162469 0.000000 14 H 3.036648 2.306799 1.121530 0.000000 15 H 2.766782 3.066250 1.121933 1.796438 0.000000 16 C 2.613356 3.014918 1.529020 2.167472 2.174479 17 H 3.662166 3.690410 2.159248 2.284976 2.709891 18 H 2.422655 2.772868 2.180811 2.718795 3.072513 19 C 3.175586 4.193784 2.556733 3.427752 2.605129 20 H 2.779156 4.118433 2.621232 3.673891 2.420758 21 H 4.112616 4.951139 3.004602 3.685931 2.751837 22 C 3.961004 5.117344 3.879449 4.708706 4.098380 23 H 4.694831 5.568339 4.330902 4.957270 4.660144 24 H 3.515032 4.760402 4.000751 4.870871 4.413643 25 C 4.994888 6.378498 5.031419 5.941900 4.978770 26 H 5.414638 6.706303 5.063562 5.912985 4.803846 27 H 5.932830 7.277231 6.015947 6.873112 6.036746 28 C 4.757653 6.397431 5.279915 6.330252 5.129099 29 H 5.414433 7.060243 5.775564 6.823892 5.411558 30 H 5.357647 7.033949 6.158003 7.210784 6.116924 31 C 3.352573 5.068001 4.212608 5.313236 4.166430 32 C 2.602454 4.190619 3.048584 4.160897 2.831457 33 C 3.145393 4.882817 4.644176 5.712616 4.840000 34 C 1.466973 3.102417 2.612191 3.680922 2.613121 35 H 3.240279 4.551358 2.927106 3.945714 2.425006 36 C 2.179854 3.854309 4.127570 5.128129 4.432500 37 H 4.030517 5.681440 5.583580 6.617202 5.853899 38 C 2.198526 3.757199 3.913203 4.896588 3.945527 39 H 1.118077 2.230137 1.741701 2.714166 1.900228 40 H 2.361569 3.698192 4.474101 5.344789 4.992326 16 17 18 19 20 16 C 0.000000 17 H 1.121378 0.000000 18 H 1.121832 1.789467 0.000000 19 C 1.524450 2.148796 2.197792 0.000000 20 H 2.175716 3.043702 2.771119 1.124704 0.000000 21 H 2.156289 2.304707 3.062547 1.121760 1.804466 22 C 2.566077 3.022921 2.661436 1.522934 2.162320 23 H 2.844173 2.903410 2.857390 2.189965 3.109982 24 H 2.783141 3.449996 2.453097 2.150459 2.503888 25 C 3.906784 4.356877 4.136431 2.520357 2.713912 26 H 4.054799 4.356075 4.555055 2.577091 2.782585 27 H 4.767317 5.091856 4.864161 3.497207 3.813514 28 C 4.480044 5.206915 4.659802 3.118226 2.721887 29 H 5.142964 5.829785 5.500495 3.695960 3.158456 30 H 5.293846 6.033091 5.278556 4.042982 3.707526 31 C 3.662078 4.604691 3.755554 2.608136 1.907685 32 C 2.856300 3.836761 3.255047 1.982909 0.907260 33 C 4.184760 5.213201 3.924957 3.540029 2.933291 34 C 2.994878 4.083904 3.189433 2.861853 1.998986 35 H 2.733918 3.501868 3.457799 1.666578 0.753865 36 C 4.092943 5.200224 3.765232 3.917078 3.235392 37 H 4.969421 5.932678 4.560929 4.314227 3.860166 38 C 4.354634 5.464183 4.331110 4.207775 3.294034 39 H 2.579768 3.586239 2.859749 2.947901 2.358834 40 H 4.427318 5.486313 3.852917 4.537294 4.040487 21 22 23 24 25 21 H 0.000000 22 C 2.161689 0.000000 23 H 2.527637 1.121794 0.000000 24 H 3.081445 1.122326 1.805595 0.000000 25 C 2.764922 1.527106 2.182889 2.174591 0.000000 26 H 2.353506 2.131968 2.623349 3.055086 1.122138 27 H 3.680918 2.230822 2.451645 2.716874 1.122564 28 C 3.564313 2.514578 3.473217 2.657954 1.524294 29 H 3.883197 3.378499 4.296916 3.707736 2.201164 30 H 4.580784 3.152571 3.985673 3.010416 2.168214 31 C 3.386886 2.478716 3.591163 2.266873 2.393072 32 C 2.688008 2.697480 3.755220 2.754772 3.015875 33 C 4.507944 3.262187 4.266627 2.551327 3.442243 34 C 3.676807 3.721970 4.681268 3.475463 4.354752 35 H 1.922980 2.726546 3.654258 3.179674 2.965008 36 C 4.940759 4.080650 5.032518 3.343848 4.609881 37 H 5.274233 3.690545 4.570712 2.847157 3.722052 38 C 5.059289 4.801578 5.811498 4.329301 5.247131 39 H 3.673156 4.061575 4.858293 3.897857 4.940399 40 H 5.621713 4.599563 5.411536 3.702603 5.311701 26 27 28 29 30 26 H 0.000000 27 H 1.806426 0.000000 28 C 2.121605 2.212007 0.000000 29 H 2.270497 2.827171 1.124400 0.000000 30 H 2.973628 2.356123 1.124137 1.815099 0.000000 31 C 2.985400 3.297615 1.483533 2.204250 2.126113 32 C 3.222993 4.098606 2.535337 2.928239 3.431602 33 C 4.243800 4.127990 2.535748 3.343621 2.612091 34 C 4.649100 5.390473 3.828112 4.270260 4.539630 35 H 2.795911 4.086537 2.831426 2.988882 3.895630 36 C 5.286773 5.408721 3.827871 4.516304 4.060126 37 H 4.674599 4.138857 2.831467 3.706048 2.458765 38 C 5.672208 6.197758 4.372556 4.765767 4.828127 39 H 5.139539 5.983769 4.674373 5.128328 5.449081 40 H 6.078694 6.011573 4.674214 5.467395 4.779080 31 32 33 34 35 31 C 0.000000 32 C 1.394735 0.000000 33 C 1.395286 2.326315 0.000000 34 C 2.422012 1.466912 2.578891 0.000000 35 H 2.181035 1.073888 3.335720 2.216150 0.000000 36 C 2.421994 2.579296 1.466069 1.934876 3.634031 37 H 2.181212 3.335272 1.073892 3.633445 4.286736 38 C 2.945528 2.535195 2.534910 1.454441 3.438019 39 H 3.334352 2.205340 3.512588 1.077033 2.596137 40 H 3.334626 3.513858 2.204205 2.717578 4.531014 36 37 38 39 40 36 C 0.000000 37 H 2.215444 0.000000 38 C 1.454704 3.438551 0.000000 39 H 2.716678 4.528992 2.199899 0.000000 40 H 1.077021 2.593955 2.200221 3.216124 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): 0.9781726 0.4540616 0.3438255 Leave Link 202 at Tue Nov 17 21:41:19 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 Tue Nov 17 21:41:19 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= 580.578009805 ECS= 7.173113948 EG= 0.826191278 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.577315031 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.0171665397 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:41:19 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:41:19 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:41:20 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:41:20 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= 0.788765327628084 DIIS: error= 2.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.788765327628084 IErMin= 1 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 3.08D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.61D-05 MaxDP=4.11D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.788755036574912 Delta-E= -0.000010291053 Rises=F Damp=F DIIS: error= 8.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.788755036574912 IErMin= 2 ErrMin= 8.60D-05 ErrMax= 8.60D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 3.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D+00 0.148D+01 Coeff: -0.479D+00 0.148D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=3.03D-04 DE=-1.03D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.788752682673703 Delta-E= -0.000002353901 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.788752682673703 IErMin= 3 ErrMin= 1.84D-05 ErrMax= 1.84D-05 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D+00-0.821D+00 0.160D+01 Coeff: 0.220D+00-0.821D+00 0.160D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=1.10D-04 DE=-2.35D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.788752440368285 Delta-E= -0.000000242305 Rises=F Damp=F DIIS: error= 8.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.788752440368285 IErMin= 4 ErrMin= 8.39D-06 ErrMax= 8.39D-06 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D+00 0.402D+00-0.969D+00 0.167D+01 Coeff: -0.103D+00 0.402D+00-0.969D+00 0.167D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=5.75D-05 DE=-2.42D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.788752402301725 Delta-E= -0.000000038067 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.788752402301725 IErMin= 5 ErrMin= 2.88D-06 ErrMax= 2.88D-06 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 3.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.702D-02 0.212D-01 0.221D-01-0.547D+00 0.151D+01 Coeff: -0.702D-02 0.212D-01 0.221D-01-0.547D+00 0.151D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.04D-05 DE=-3.81D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.788752390914510 Delta-E= -0.000000011387 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.788752390914510 IErMin= 6 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.391D-01 0.639D-01 0.130D+00-0.855D+00 0.169D+01 Coeff: 0.107D-01-0.391D-01 0.639D-01 0.130D+00-0.855D+00 0.169D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.71D-05 DE=-1.14D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.788752385401494 Delta-E= -0.000000005513 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.788752385401494 IErMin= 7 ErrMin= 1.63D-06 ErrMax= 1.63D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.838D-02 0.326D-01-0.797D-01 0.165D+00-0.148D+00-0.581D+00 Coeff-Com: 0.162D+01 Coeff: -0.838D-02 0.326D-01-0.797D-01 0.165D+00-0.148D+00-0.581D+00 Coeff: 0.162D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.64D-05 DE=-5.51D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.788752381365725 Delta-E= -0.000000004036 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.788752381365725 IErMin= 8 ErrMin= 1.37D-06 ErrMax= 1.37D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.212D-01-0.520D-01 0.113D+00-0.119D+00-0.124D+00 Coeff-Com: -0.472D+00 0.164D+01 Coeff: -0.542D-02 0.212D-01-0.520D-01 0.113D+00-0.119D+00-0.124D+00 Coeff: -0.472D+00 0.164D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=2.89D-05 DE=-4.04D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.788752377855985 Delta-E= -0.000000003510 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.788752377855985 IErMin= 9 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 7.58D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-02 0.185D-01-0.456D-01 0.965D-01-0.120D+00 0.605D-01 Coeff-Com: -0.336D+00-0.882D-01 0.142D+01 Coeff: -0.480D-02 0.185D-01-0.456D-01 0.965D-01-0.120D+00 0.605D-01 Coeff: -0.336D+00-0.882D-01 0.142D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.65D-05 DE=-3.51D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.788752375407398 Delta-E= -0.000000002449 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.788752375407398 IErMin=10 ErrMin= 7.56D-07 ErrMax= 7.56D-07 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 7.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.100D-01-0.267D-01 0.669D-01-0.116D+00 0.147D+00 Coeff-Com: -0.107D+00-0.505D+00 0.128D+00 0.141D+01 Coeff: -0.252D-02 0.100D-01-0.267D-01 0.669D-01-0.116D+00 0.147D+00 Coeff: -0.107D+00-0.505D+00 0.128D+00 0.141D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.89D-05 DE=-2.45D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.788752373651732 Delta-E= -0.000000001756 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.788752373651732 IErMin=11 ErrMin= 4.41D-07 ErrMax= 4.41D-07 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-02 0.105D-01-0.288D-01 0.779D-01-0.135D+00 0.852D-01 Coeff-Com: 0.585D-01-0.154D-01-0.517D+00 0.430D+00 0.104D+01 Coeff: -0.261D-02 0.105D-01-0.288D-01 0.779D-01-0.135D+00 0.852D-01 Coeff: 0.585D-01-0.154D-01-0.517D+00 0.430D+00 0.104D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.32D-05 DE=-1.76D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.788752373077386 Delta-E= -0.000000000574 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.788752373077386 IErMin=12 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 9.42D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.951D-03 0.364D-02-0.847D-02 0.145D-01-0.918D-02-0.173D-01 Coeff-Com: 0.341D-02-0.488D-01 0.577D-01-0.453D+00 0.190D-01 0.144D+01 Coeff: -0.951D-03 0.364D-02-0.847D-02 0.145D-01-0.918D-02-0.173D-01 Coeff: 0.341D-02-0.488D-01 0.577D-01-0.453D+00 0.190D-01 0.144D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.19D-05 DE=-5.74D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.788752372693352 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.788752372693352 IErMin=13 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 9.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.414D-02-0.991D-02 0.194D-01-0.206D-01-0.894D-02 Coeff-Com: 0.197D-01-0.123D-01 0.256D-01-0.401D+00-0.658D-01 0.121D+01 Coeff-Com: 0.239D+00 Coeff: -0.108D-02 0.414D-02-0.991D-02 0.194D-01-0.206D-01-0.894D-02 Coeff: 0.197D-01-0.123D-01 0.256D-01-0.401D+00-0.658D-01 0.121D+01 Coeff: 0.239D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.94D-08 MaxDP=9.32D-07 DE=-3.84D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.788752372655267 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.39D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.788752372655267 IErMin=14 ErrMin= 5.39D-08 ErrMax= 5.39D-08 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 9.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-04 0.114D-03-0.110D-03 0.293D-06 0.365D-05 0.457D-03 Coeff-Com: -0.218D-02 0.115D-01-0.129D-01 0.115D+00-0.273D-01-0.439D+00 Coeff-Com: -0.681D-02 0.136D+01 Coeff: -0.327D-04 0.114D-03-0.110D-03 0.293D-06 0.365D-05 0.457D-03 Coeff: -0.218D-02 0.115D-01-0.129D-01 0.115D+00-0.273D-01-0.439D+00 Coeff: -0.681D-02 0.136D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.29D-07 MaxDP=3.54D-06 DE=-3.81D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.788752372643103 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.788752372643103 IErMin=15 ErrMin= 2.93D-08 ErrMax= 2.93D-08 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 6.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-04 0.901D-04-0.140D-03 0.529D-03-0.194D-02 0.184D-02 Coeff-Com: 0.517D-02 0.362D-02-0.830D-02 0.480D-01-0.131D-01-0.199D+00 Coeff-Com: -0.522D-01 0.556D+00 0.659D+00 Coeff: -0.280D-04 0.901D-04-0.140D-03 0.529D-03-0.194D-02 0.184D-02 Coeff: 0.517D-02 0.362D-02-0.830D-02 0.480D-01-0.131D-01-0.199D+00 Coeff: -0.522D-01 0.556D+00 0.659D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=2.76D-07 DE=-1.22D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.788752372641625 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.788752372641625 IErMin=16 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 2.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-04 0.155D-03-0.474D-03 0.126D-02-0.216D-02 0.109D-02 Coeff-Com: 0.771D-03 0.127D-02 0.629D-03-0.282D-01 0.480D-02 0.104D+00 Coeff-Com: 0.251D-01-0.430D+00-0.205D+00 0.153D+01 Coeff: -0.364D-04 0.155D-03-0.474D-03 0.126D-02-0.216D-02 0.109D-02 Coeff: 0.771D-03 0.127D-02 0.629D-03-0.282D-01 0.480D-02 0.104D+00 Coeff: 0.251D-01-0.430D+00-0.205D+00 0.153D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.95D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.788752372639010 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.15D-09 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.788752372639010 IErMin=17 ErrMin= 5.15D-09 ErrMax= 5.15D-09 EMaxC= 1.00D-01 BMatC= 4.06D-15 BMatP= 3.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.17D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.20D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.532D-06 0.980D-04-0.349D-03 0.209D-03 0.595D-03 0.948D-04 Coeff-Com: -0.470D-03 0.866D-03-0.298D-03-0.486D-02-0.161D-02 0.339D-01 Coeff-Com: 0.708D-02-0.290D+00 0.125D+01 Coeff: -0.532D-06 0.980D-04-0.349D-03 0.209D-03 0.595D-03 0.948D-04 Coeff: -0.470D-03 0.866D-03-0.298D-03-0.486D-02-0.161D-02 0.339D-01 Coeff: 0.708D-02-0.290D+00 0.125D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.63D-09 MaxDP=5.80D-08 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 18 Pass 2 IDiag 1: RMSDP=3.63D-09 MaxDP=5.80D-08 DE=-2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.788752372639 A.U. after 18 cycles Convg = 0.3631D-08 -V/T = 1.0054 KE=-1.448321755347D+02 PE=-1.146032198123D+03 EE= 6.156359594909D+02 Leave Link 502 at Tue Nov 17 21:41:20 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:41:20 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 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:41:20 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 203.7390728337 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:41:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.735D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:41:21 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:41:21 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= -230.907872048442 Leave Link 401 at Tue Nov 17 21:41:22 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:41:23 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU -0.000001 UV -0.000001 TOTAL -230.570225 ITN= 1 MaxIt= 64 E= -230.5702226740 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702316121 DE=-8.94D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702416825 DE=-1.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702465237 DE=-4.84D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702494079 DE=-2.88D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702509482 DE=-1.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702518197 DE=-8.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702522937 DE=-4.74D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702525552 DE=-2.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702526954 DE=-1.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702527700 DE=-7.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702528082 DE=-3.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702528270 DE=-1.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702528355 DE=-8.48D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5712626605 ( 1) 0.8426195 ( 3)-0.2450944 ( 2) 0.2233627 ( 13)-0.1659432 ( 4)-0.1600199 ( 9)-0.1504820 ( 31)-0.1406648 ( 64) 0.1074758 ( 36) 0.0846393 ( 17) 0.0743110 ( 30)-0.0683441 ( 69)-0.0656938 ( 101)-0.0653937 ( 43)-0.0626847 ( 41) 0.0540282 ( 73) 0.0512695 ( 23) 0.0497448 ( 6) 0.0454339 ( 67) 0.0424125 ( 57)-0.0394515 ( 78)-0.0387854 ( 105)-0.0371818 ( 20)-0.0362798 ( 42)-0.0355815 ( 48)-0.0343708 ( 33) 0.0342012 ( 62)-0.0333282 ( 38)-0.0302299 ( 84) 0.0294317 ( 60)-0.0289959 ( 47) 0.0270680 ( 50)-0.0265654 ( 85) 0.0248095 ( 14)-0.0243672 ( 34)-0.0239175 ( 88) 0.0234477 ( 46) 0.0230697 ( 135) 0.0230066 ( 90)-0.0229701 ( 160) 0.0226388 ( 142)-0.0221332 ( 93) 0.0211853 ( 171) 0.0210351 ( 53)-0.0209916 ( 40)-0.0207151 ( 15)-0.0203197 ( 110) 0.0201629 ( 5) 0.0198380 ( 29)-0.0197077 ( 126)-0.0195655 ( ( 2) EIGENVALUE -230.5702528387 ( 4) 0.8620811 ( 6)-0.2409177 ( 20) 0.1970735 ( 1) 0.1561128 ( 47)-0.1458490 ( 5)-0.1040181 ( 24) 0.1031952 ( 37) 0.0984437 ( 22) 0.0972647 ( 58) 0.0795299 ( 21)-0.0766331 ( 137)-0.0760203 ( 7)-0.0760095 ( 113) 0.0715694 ( 71)-0.0661283 ( 70)-0.0644136 ( 106) 0.0556978 ( 76) 0.0509206 ( 19)-0.0465628 ( 3)-0.0457487 ( 45) 0.0426204 ( 2) 0.0421100 ( 26) 0.0396841 ( 99)-0.0346841 ( 32)-0.0316214 ( 13)-0.0314988 ( 107)-0.0312347 ( 28) 0.0305554 ( 39)-0.0294899 ( 66) 0.0286160 ( 9)-0.0280613 ( 31)-0.0263294 ( 154)-0.0256096 ( 166)-0.0252388 ( 125)-0.0242163 ( 56) 0.0240917 ( 72)-0.0231724 ( 63) 0.0227480 ( 149) 0.0218766 ( 68) 0.0216080 ( 108)-0.0206891 ( 52)-0.0204179 ( 64) 0.0199580 ( 103) 0.0195194 ( 173)-0.0180770 ( 132) 0.0171508 ( 124) 0.0169434 ( 49)-0.0167268 ( 150) 0.0165926 ( 86)-0.0162961 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191914D+01 2 0.230598D-02 0.100413D+01 3 0.165666D-02 0.853012D-01 0.182872D+01 4 -0.626502D-01 -0.366435D+00 -0.391385D+00 0.101463D+01 5 0.173328D-01 -0.335158D+00 -0.116413D+00 -0.535009D-01 0.140598D+00 6 0.473105D-03 -0.357907D-01 0.641726D-01 -0.314442D-01 -0.921374D-03 6 6 0.927872D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193749D+01 2 -0.230604D-02 0.180893D+01 3 -0.165675D-02 -0.853011D-01 0.174387D+01 4 0.626503D-01 0.366435D+00 0.391385D+00 0.285220D+00 5 -0.173330D-01 0.335158D+00 0.116413D+00 0.535010D-01 0.151883D+00 6 -0.473144D-03 0.357906D-01 -0.641726D-01 0.314442D-01 0.921396D-03 6 6 0.725988D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192832D+01 2 -0.302530D-07 0.140653D+01 3 -0.434416D-07 0.395718D-07 0.178629D+01 4 0.514336D-07 0.111559D-06 -0.107850D-06 0.649923D+00 5 -0.710711D-07 -0.347665D-07 -0.347181D-07 0.384452D-07 0.146240D+00 6 -0.197130D-07 -0.426642D-07 -0.494866D-08 -0.171228D-07 0.110089D-07 6 6 0.826930D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:46:26 2009, MaxMem= 104857600 cpu: 302.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:46:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:46:26 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= -0.0010098 Derivative Coupling 0.0014278415 -0.0019091438 -0.0016510006 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003421250 -0.0005891753 -0.0006692859 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0222833499 -0.0285705419 -0.0317669553 0.0275449359 0.0045081977 0.0505753289 -0.0409642446 0.0233345310 -0.0082700575 -0.0659294892 0.0366466417 -0.0072633136 -0.0047158476 -0.0083675555 0.0029709935 0.0407680009 0.0163776459 0.0293720463 0.0045524242 0.0037234179 -0.0022511644 0.0089686959 -0.0478447133 -0.0262052639 0.0039869691 0.0060734427 -0.0007364201 0.0017352390 -0.0033827470 -0.0041049074 Unscaled Gradient Difference -0.0003350895 -0.0007689978 -0.0028431057 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0005166717 -0.0005592609 -0.0002715682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0013419427 -0.0319304007 -0.0250718253 -0.0017475743 0.0176170145 0.0152197402 -0.0529606547 0.0291386028 -0.0336350194 -0.0078612294 -0.0801214669 -0.0192454121 -0.0007563864 0.0036071004 -0.0038215141 -0.0024127172 0.0234775806 0.1347140076 0.0073164761 0.0115438301 -0.0093354082 0.0771765634 0.0563150953 -0.0655777532 -0.0004939782 -0.0240312502 -0.0080568503 -0.0197840241 -0.0042878471 0.0179247086 Gradient of iOther State 0.0005665945 -0.0003067938 0.0020376843 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0003273545 0.0003426530 0.0000276018 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0061166387 0.0195912497 0.0128871097 0.0103460954 -0.0147047771 0.0022346882 0.0345015835 -0.0189643137 0.0277666587 -0.0134649191 0.0838797858 0.0145890858 -0.0007318982 -0.0058376664 0.0044137020 0.0152042158 -0.0154515796 -0.1122772889 -0.0050704156 -0.0092272568 0.0077172416 -0.0670916533 -0.0656631736 0.0509262031 0.0016236424 0.0235530908 0.0070306469 0.0183274703 0.0027887815 -0.0173533331 Gradient of iVec State. 0.0002315050 -0.0010757915 -0.0008054214 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001893172 -0.0002166079 -0.0002439664 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0074585814 -0.0123391509 -0.0121847157 0.0085985211 0.0029122374 0.0174544284 -0.0184590712 0.0101742891 -0.0058683607 -0.0213261485 0.0037583189 -0.0046563263 -0.0014882846 -0.0022305660 0.0005921879 0.0127914986 0.0080260010 0.0224367188 0.0022460605 0.0023165733 -0.0016181666 0.0100849100 -0.0093480783 -0.0146515501 0.0011296643 -0.0004781594 -0.0010262034 -0.0014565539 -0.0014990656 0.0005713756 The angle between DerCp and UGrDif has cos= 0.234 and it is: 1.335 rad or : 76.48 degrees. The length**2 of DerCp is:0.0198 and GrDif is:0.0477 But the length of DerCp is:0.1406 and GrDif is:0.2183 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1406) and UGrDif(L=0.2183) is 76.48 degs Angle of Force (L=0.0536) and UGrDif(L=0.2183) is 53.60 degs Angle of Force (L=0.0536) and DerCp (L=0.1406) is 22.92 degs Projected Gradient of iVec State. -0.0001863015 -0.0003975453 -0.0000048336 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000305405 0.0000243424 -0.0000059999 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002923540 -0.0001821389 0.0003073097 0.0000749505 -0.0002421990 -0.0000067673 -0.0003229136 -0.0000554708 0.0000477685 0.0002588550 0.0000636886 -0.0004721325 0.0000747351 0.0000563964 0.0000298694 0.0001590724 0.0005487054 -0.0000743014 0.0000899414 0.0000067123 0.0000099061 -0.0003307801 0.0002210849 0.0000654687 -0.0000803862 -0.0000337524 -0.0000019506 -0.0000600675 -0.0000098236 0.0001056629 Projected Ivec Gradient: RMS= 0.00011 MAX= 0.00055 Leave Link 1003 at Tue Nov 17 21:47:46 2009, MaxMem= 104857600 cpu: 80.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.022436719 RMS 0.004897073 Leave Link 716 at Tue Nov 17 21:47:47 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 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:47:47 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.428603383 ECS= 2.209779460 EG= 0.230053427 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.868436270 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 120.1528581045 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:47:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:47:49 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:47:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:47:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.212693272778481 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.212693272778481 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 EMaxC= 1.00D-01 BMatC= 6.95D-07 BMatP= 6.95D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.13D-05 MaxDP=5.04D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.212690264334668 Delta-E= -0.000003008444 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.212690264334668 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 6.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D+00 0.164D+01 Coeff: -0.644D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=4.06D-04 DE=-3.01D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.212689347522996 Delta-E= -0.000000916812 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.212689347522996 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 6.82D-09 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00-0.849D+00 0.157D+01 Coeff: 0.279D+00-0.849D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=9.70D-05 DE=-9.17D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.212689282673566 Delta-E= -0.000000064849 Rises=F Damp=F DIIS: error= 3.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.212689282673566 IErMin= 4 ErrMin= 3.68D-06 ErrMax= 3.68D-06 EMaxC= 1.00D-01 BMatC= 7.44D-10 BMatP= 6.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D+00 0.482D+00-0.102D+01 0.169D+01 Coeff: -0.154D+00 0.482D+00-0.102D+01 0.169D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.25D-06 MaxDP=4.13D-05 DE=-6.48D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.212689269470829 Delta-E= -0.000000013203 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.212689269470829 IErMin= 5 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 7.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.920D-01-0.293D+00 0.667D+00-0.162D+01 0.215D+01 Coeff: 0.920D-01-0.293D+00 0.667D+00-0.162D+01 0.215D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=4.57D-05 DE=-1.32D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.212689259514136 Delta-E= -0.000000009957 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.212689259514136 IErMin= 6 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-01 0.173D+00-0.412D+00 0.132D+01-0.298D+01 0.295D+01 Coeff: -0.545D-01 0.173D+00-0.412D+00 0.132D+01-0.298D+01 0.295D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=6.65D-05 DE=-9.96D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.212689250859313 Delta-E= -0.000000008655 Rises=F Damp=F DIIS: error= 8.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.212689250859313 IErMin= 7 ErrMin= 8.40D-07 ErrMax= 8.40D-07 EMaxC= 1.00D-01 BMatC= 5.45D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-02-0.267D-01 0.816D-01-0.384D+00 0.115D+01-0.181D+01 Coeff-Com: 0.198D+01 Coeff: 0.719D-02-0.267D-01 0.816D-01-0.384D+00 0.115D+01-0.181D+01 Coeff: 0.198D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.59D-06 MaxDP=3.93D-05 DE=-8.65D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.212689248450673 Delta-E= -0.000000002409 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.212689248450673 IErMin= 8 ErrMin= 4.03D-07 ErrMax= 4.03D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 5.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02 0.933D-02-0.208D-01 0.677D-01-0.141D+00 0.281D+00 Coeff-Com: -0.891D+00 0.170D+01 Coeff: -0.303D-02 0.933D-02-0.208D-01 0.677D-01-0.141D+00 0.281D+00 Coeff: -0.891D+00 0.170D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=1.74D-05 DE=-2.41D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.212689248032987 Delta-E= -0.000000000418 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.212689248032987 IErMin= 9 ErrMin= 1.51D-07 ErrMax= 1.51D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.790D-03 0.310D-02-0.265D-01 0.699D-01-0.106D+00 Coeff-Com: 0.255D+00-0.751D+00 0.156D+01 Coeff: 0.253D-03-0.790D-03 0.310D-02-0.265D-01 0.699D-01-0.106D+00 Coeff: 0.255D+00-0.751D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=4.75D-06 DE=-4.18D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.212689247997076 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.212689247997076 IErMin=10 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-03 0.136D-02-0.303D-02 0.113D-01-0.248D-01 0.324D-01 Coeff-Com: -0.641D-01 0.193D+00-0.587D+00 0.144D+01 Coeff: -0.454D-03 0.136D-02-0.303D-02 0.113D-01-0.248D-01 0.324D-01 Coeff: -0.641D-01 0.193D+00-0.587D+00 0.144D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.05D-06 DE=-3.59D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.212689247995129 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.212689247995129 IErMin=11 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 1.55D-14 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-03-0.103D-02 0.213D-02-0.594D-02 0.114D-01-0.128D-01 Coeff-Com: 0.248D-01-0.801D-01 0.226D+00-0.695D+00 0.153D+01 Coeff: 0.346D-03-0.103D-02 0.213D-02-0.594D-02 0.114D-01-0.128D-01 Coeff: 0.248D-01-0.801D-01 0.226D+00-0.695D+00 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=2.81D-07 DE=-1.95D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.212689247994888 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.59D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.212689247994888 IErMin=12 ErrMin= 3.59D-09 ErrMax= 3.59D-09 EMaxC= 1.00D-01 BMatC= 1.08D-15 BMatP= 1.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.485D-03-0.102D-02 0.259D-02-0.440D-02 0.482D-02 Coeff-Com: -0.993D-02 0.309D-01-0.878D-01 0.274D+00-0.781D+00 0.157D+01 Coeff: -0.161D-03 0.485D-03-0.102D-02 0.259D-02-0.440D-02 0.482D-02 Coeff: -0.993D-02 0.309D-01-0.878D-01 0.274D+00-0.781D+00 0.157D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=6.82D-08 DE=-2.42D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.212689247994902 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.63D-10 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.212689247994888 IErMin=13 ErrMin= 7.63D-10 ErrMax= 7.63D-10 EMaxC= 1.00D-01 BMatC= 4.62D-17 BMatP= 1.08D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-04-0.162D-03 0.344D-03-0.930D-03 0.167D-02-0.196D-02 Coeff-Com: 0.400D-02-0.123D-01 0.354D-01-0.110D+00 0.324D+00-0.762D+00 Coeff-Com: 0.152D+01 Coeff: 0.539D-04-0.162D-03 0.344D-03-0.930D-03 0.167D-02-0.196D-02 Coeff: 0.400D-02-0.123D-01 0.354D-01-0.110D+00 0.324D+00-0.762D+00 Coeff: 0.152D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.43D-09 MaxDP=1.04D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=1.43D-09 MaxDP=1.04D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.212689247995 A.U. after 14 cycles Convg = 0.1431D-08 -V/T = 1.0043 KE=-4.945058773719D+01 PE=-1.699806648187D+02 EE= 9.949108369935D+01 Leave Link 502 at Tue Nov 17 21:47:50 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:47:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.212689247995 ONIOM: gridpoint 2 method: high system: model energy: -230.570252838738 ONIOM: gridpoint 3 method: low system: real energy: 0.788752372639 ONIOM: extrapolated energy = -229.994189714094 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=0.1410) and UGrDif(L=0.2185) is 76.37 degs Angle of Force (L=0.0538) and UGrDif(L=0.2185) is 53.62 degs Angle of Force (L=0.0538) and DerCp (L=0.1410) is 22.79 degs Conical Intersection: SCoef= 0.00924488 EDif= -0.00100982 (' Scaled Projected Gradient of iVec State. ') -0.0001374972 -0.0002926319 -0.0000226933 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000255863 0.0000139064 -0.0000060587 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003077813 -0.0004714343 0.0000766503 0.0000495578 -0.0000760750 0.0001218865 -0.0008135905 0.0002142428 -0.0002695086 0.0002050789 -0.0007100347 -0.0006528672 0.0000690426 0.0000933688 -0.0000074240 0.0001231427 0.0007667910 0.0011976421 0.0001580805 0.0001153227 -0.0000781683 0.0003479623 0.0006603266 -0.0005585681 -0.0000863541 -0.0002642532 -0.0000783467 -0.0002487906 -0.0000495292 0.0002774561 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:47:50 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 0.000137497 0.000292632 0.000022693 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 -0.000025586 -0.000013906 0.000006059 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000307781 0.000471434 -0.000076650 32 6 -0.000049558 0.000076075 -0.000121887 33 6 0.000813590 -0.000214243 0.000269509 34 6 -0.000205079 0.000710035 0.000652867 35 1 -0.000069043 -0.000093369 0.000007424 36 6 -0.000123143 -0.000766791 -0.001197642 37 1 -0.000158081 -0.000115323 0.000078168 38 6 -0.000347962 -0.000660327 0.000558568 39 1 0.000086354 0.000264253 0.000078347 40 1 0.000248791 0.000049529 -0.000277456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197642 RMS 0.000212016 Leave Link 716 at Tue Nov 17 21:47:50 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000770022 RMS 0.000124766 Search for a local minimum. Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 Eigenvalues --- 0.00199 0.00486 0.00522 0.00529 0.00542 Eigenvalues --- 0.00792 0.00875 0.01091 0.01367 0.01545 Eigenvalues --- 0.01602 0.01807 0.02019 0.02032 0.02169 Eigenvalues --- 0.02610 0.02861 0.03084 0.03527 0.03558 Eigenvalues --- 0.03608 0.03687 0.03831 0.04133 0.04322 Eigenvalues --- 0.04584 0.04767 0.04938 0.04942 0.04966 Eigenvalues --- 0.05006 0.05114 0.05267 0.05503 0.06337 Eigenvalues --- 0.06854 0.07739 0.07960 0.08034 0.08146 Eigenvalues --- 0.08211 0.08319 0.08491 0.08586 0.08634 Eigenvalues --- 0.08651 0.08745 0.09780 0.10116 0.10552 Eigenvalues --- 0.12008 0.12182 0.12235 0.12354 0.12415 Eigenvalues --- 0.12477 0.12932 0.13111 0.14087 0.15756 Eigenvalues --- 0.15926 0.15987 0.16185 0.16324 0.17881 Eigenvalues --- 0.19813 0.20120 0.21596 0.21890 0.21915 Eigenvalues --- 0.21940 0.22989 0.23635 0.26890 0.29422 Eigenvalues --- 0.29911 0.30088 0.30192 0.30440 0.30591 Eigenvalues --- 0.30631 0.30674 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 0.32784 0.34922 Eigenvalues --- 0.36489 0.36496 0.36499 0.36555 0.39847 Eigenvalues --- 0.41996 0.45759 0.51277 1.185201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 79.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396744 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12381 0.00000 0.00000 0.00000 0.00000 2.12381 R2 2.12630 0.00000 0.00000 0.00001 0.00001 2.12631 R3 2.87375 0.00000 0.00000 0.00003 0.00003 2.87379 R4 2.80780 -0.00012 0.00000 -0.00131 -0.00132 2.80649 R5 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 R6 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R7 2.87156 0.00000 0.00000 -0.00008 -0.00008 2.87148 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.11912 0.00000 0.00000 0.00000 0.00000 2.11912 R10 2.87100 0.00001 0.00000 -0.00023 -0.00023 2.87076 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87137 0.00000 0.00000 -0.00007 -0.00007 2.87130 R14 2.11938 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 R16 2.88943 0.00001 0.00000 -0.00017 -0.00017 2.88926 R17 2.11910 0.00000 0.00000 0.00000 0.00000 2.11909 R18 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R19 2.88079 0.00000 0.00000 0.00000 0.00001 2.88080 R20 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87793 0.00001 0.00000 -0.00020 -0.00020 2.87773 R23 2.11988 0.00000 0.00000 0.00000 0.00000 2.11989 R24 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88581 0.00000 0.00000 0.00004 0.00004 2.88585 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88050 0.00000 0.00000 0.00002 0.00002 2.88052 R29 2.12481 0.00000 0.00000 0.00000 0.00000 2.12480 R30 2.12431 0.00000 0.00000 0.00000 0.00000 2.12431 R31 2.80347 -0.00001 0.00000 -0.00009 -0.00009 2.80338 R32 2.63567 -0.00018 0.00000 -0.00009 -0.00009 2.63557 R33 2.63671 -0.00064 0.00000 -0.00056 -0.00056 2.63615 R34 2.77206 -0.00017 0.00000 -0.00009 -0.00009 2.77197 R35 2.02935 0.00000 0.00000 -0.00005 -0.00005 2.02931 R36 2.77047 0.00048 0.00000 0.00088 0.00088 2.77135 R37 2.02936 -0.00001 0.00000 -0.00006 -0.00006 2.02930 R38 2.74849 -0.00035 0.00000 -0.00146 -0.00146 2.74704 R39 2.03530 -0.00003 0.00000 0.00004 0.00004 2.03534 R40 2.74899 -0.00077 0.00000 0.00019 0.00019 2.74919 R41 2.03527 0.00000 0.00000 0.00002 0.00002 2.03529 A1 1.88773 0.00000 0.00000 0.00007 0.00007 1.88780 A2 1.87057 0.00000 0.00000 -0.00063 -0.00063 1.86994 A3 1.92279 -0.00001 0.00000 -0.00041 -0.00041 1.92238 A4 2.04456 0.00000 0.00000 0.00120 0.00120 2.04576 A5 1.62431 0.00001 0.00000 0.00086 0.00087 1.62518 A6 2.09847 0.00000 0.00000 -0.00088 -0.00090 2.09757 A7 1.83779 0.00001 0.00000 -0.00062 -0.00062 1.83718 A8 1.96639 -0.00001 0.00000 0.00048 0.00049 1.96688 A9 1.92634 -0.00001 0.00000 0.00016 0.00015 1.92649 A10 1.87454 0.00000 0.00000 -0.00001 -0.00001 1.87452 A11 1.85511 -0.00001 0.00000 -0.00041 -0.00040 1.85471 A12 1.99254 0.00001 0.00000 0.00025 0.00026 1.99280 A13 1.90255 0.00000 0.00000 0.00010 0.00010 1.90265 A14 1.92268 0.00001 0.00000 -0.00026 -0.00025 1.92243 A15 1.92218 -0.00002 0.00000 -0.00002 -0.00003 1.92215 A16 1.88662 0.00000 0.00000 0.00025 0.00025 1.88687 A17 1.87914 0.00002 0.00000 -0.00022 -0.00023 1.87891 A18 1.94928 0.00000 0.00000 0.00016 0.00017 1.94945 A19 1.88706 0.00000 0.00000 -0.00014 -0.00014 1.88693 A20 1.91332 -0.00002 0.00000 0.00033 0.00033 1.91365 A21 1.98896 0.00003 0.00000 -0.00025 -0.00025 1.98872 A22 1.85375 0.00000 0.00000 -0.00016 -0.00016 1.85358 A23 1.91381 -0.00001 0.00000 0.00026 0.00026 1.91407 A24 1.90212 0.00000 0.00000 -0.00004 -0.00004 1.90209 A25 1.87200 0.00001 0.00000 -0.00015 -0.00015 1.87184 A26 1.94137 0.00000 0.00000 0.00014 0.00014 1.94151 A27 1.98344 -0.00001 0.00000 -0.00005 -0.00005 1.98339 A28 1.85707 0.00000 0.00000 0.00002 0.00002 1.85709 A29 1.89797 -0.00001 0.00000 0.00027 0.00027 1.89824 A30 1.90695 0.00001 0.00000 -0.00022 -0.00022 1.90673 A31 1.88719 -0.00001 0.00000 0.00016 0.00016 1.88735 A32 1.91558 -0.00001 0.00000 0.00019 0.00019 1.91577 A33 1.98473 0.00003 0.00000 -0.00061 -0.00061 1.98412 A34 1.84703 0.00000 0.00000 -0.00011 -0.00011 1.84692 A35 1.87862 -0.00001 0.00000 0.00003 0.00003 1.87865 A36 1.94424 -0.00001 0.00000 0.00036 0.00036 1.94460 A37 1.91119 0.00001 0.00000 -0.00006 -0.00006 1.91112 A38 1.88816 0.00001 0.00000 -0.00018 -0.00018 1.88798 A39 2.00218 -0.00002 0.00000 0.00042 0.00042 2.00260 A40 1.86545 0.00000 0.00000 0.00000 0.00000 1.86545 A41 1.89502 0.00001 0.00000 -0.00013 -0.00014 1.89489 A42 1.89710 0.00000 0.00000 -0.00006 -0.00006 1.89704 A43 1.93534 0.00000 0.00000 0.00017 0.00017 1.93552 A44 1.88163 0.00000 0.00000 -0.00009 -0.00009 1.88154 A45 1.94514 0.00000 0.00000 -0.00028 -0.00028 1.94486 A46 1.86997 0.00000 0.00000 0.00005 0.00005 1.87002 A47 1.92070 0.00000 0.00000 0.00007 0.00007 1.92077 A48 1.90895 0.00000 0.00000 0.00008 0.00008 1.90903 A49 1.85289 0.00000 0.00000 -0.00024 -0.00024 1.85265 A50 1.98644 0.00000 0.00000 0.00027 0.00027 1.98671 A51 1.93713 -0.00001 0.00000 -0.00022 -0.00022 1.93690 A52 1.87051 0.00000 0.00000 0.00005 0.00005 1.87056 A53 1.84264 0.00000 0.00000 -0.00034 -0.00034 1.84230 A54 1.96341 0.00000 0.00000 0.00041 0.00041 1.96382 A55 1.94638 -0.00001 0.00000 0.00008 0.00008 1.94646 A56 1.90187 0.00001 0.00000 -0.00023 -0.00023 1.90164 A57 1.83990 0.00000 0.00000 0.00024 0.00024 1.84014 A58 1.87891 0.00000 0.00000 0.00001 0.00001 1.87892 A59 2.00173 0.00001 0.00000 0.00012 0.00012 2.00184 A60 1.89288 0.00000 0.00000 -0.00024 -0.00024 1.89264 A61 2.15482 0.00011 0.00000 -0.00012 -0.00012 2.15470 A62 2.15472 0.00010 0.00000 0.00041 0.00041 2.15512 A63 1.97190 -0.00022 0.00000 -0.00021 -0.00021 1.97170 A64 2.01786 -0.00005 0.00000 -0.00014 -0.00014 2.01772 A65 2.15750 0.00005 0.00000 0.00078 0.00078 2.15828 A66 2.10578 0.00000 0.00000 -0.00053 -0.00053 2.10525 A67 2.01818 -0.00009 0.00000 -0.00063 -0.00063 2.01755 A68 2.15692 0.00009 0.00000 0.00093 0.00093 2.15784 A69 2.10587 0.00000 0.00000 -0.00014 -0.00014 2.10573 A70 2.10157 0.00027 0.00000 0.00163 0.00164 2.10320 A71 2.08411 -0.00019 0.00000 -0.00102 -0.00102 2.08309 A72 2.09354 -0.00009 0.00000 -0.00049 -0.00049 2.09305 A73 2.10187 0.00024 0.00000 0.00143 0.00143 2.10330 A74 2.08353 -0.00011 0.00000 -0.00029 -0.00029 2.08324 A75 2.09369 -0.00014 0.00000 -0.00084 -0.00085 2.09284 A76 2.09399 0.00022 0.00000 0.00086 0.00085 2.09484 A77 2.09654 0.00000 0.00000 -0.00171 -0.00171 2.09483 A78 1.45526 -0.00060 0.00000 -0.00139 -0.00139 1.45387 D1 2.42131 0.00000 0.00000 -0.00488 -0.00488 2.41643 D2 0.38345 0.00000 0.00000 -0.00474 -0.00474 0.37871 D3 -1.86668 -0.00001 0.00000 -0.00561 -0.00561 -1.87229 D4 0.29774 0.00000 0.00000 -0.00528 -0.00528 0.29246 D5 -1.74011 0.00000 0.00000 -0.00514 -0.00514 -1.74526 D6 2.29294 -0.00001 0.00000 -0.00601 -0.00601 2.28692 D7 -1.65032 -0.00001 0.00000 -0.00679 -0.00679 -1.65711 D8 2.59501 -0.00002 0.00000 -0.00665 -0.00665 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1.68059 D46 -0.43507 0.00000 0.00000 0.00097 0.00097 -0.43409 D47 1.57193 -0.00001 0.00000 0.00103 0.00103 1.57297 D48 -2.52029 -0.00001 0.00000 0.00120 0.00120 -2.51909 D49 1.58517 0.00000 0.00000 0.00103 0.00103 1.58620 D50 -2.69102 0.00000 0.00000 0.00109 0.00109 -2.68992 D51 -0.50006 -0.00001 0.00000 0.00126 0.00126 -0.49880 D52 -0.54537 0.00000 0.00000 0.00016 0.00016 -0.54520 D53 1.48172 0.00000 0.00000 0.00002 0.00002 1.48174 D54 -2.68076 0.00000 0.00000 0.00009 0.00009 -2.68067 D55 -2.63546 0.00000 0.00000 0.00032 0.00032 -2.63514 D56 -0.60838 0.00000 0.00000 0.00018 0.00018 -0.60820 D57 1.51233 0.00000 0.00000 0.00024 0.00024 1.51257 D58 1.63028 0.00000 0.00000 0.00023 0.00023 1.63051 D59 -2.62582 0.00000 0.00000 0.00009 0.00009 -2.62573 D60 -0.50511 0.00000 0.00000 0.00016 0.00016 -0.50496 D61 -1.03500 0.00000 0.00000 0.00052 0.00052 -1.03449 D62 1.00696 0.00000 0.00000 0.00062 0.00062 1.00758 D63 3.10202 0.00000 0.00000 0.00050 0.00050 3.10252 D64 3.10406 0.00000 0.00000 0.00041 0.00041 3.10447 D65 -1.13716 0.00000 0.00000 0.00052 0.00052 -1.13665 D66 0.95790 0.00000 0.00000 0.00039 0.00039 0.95830 D67 1.08081 0.00000 0.00000 0.00052 0.00052 1.08133 D68 3.12277 0.00000 0.00000 0.00063 0.00063 3.12340 D69 -1.06535 0.00000 0.00000 0.00050 0.00050 -1.06484 D70 0.73241 0.00000 0.00000 0.00104 0.00104 0.73345 D71 2.78562 0.00000 0.00000 0.00109 0.00109 2.78671 D72 -1.26152 0.00000 0.00000 0.00168 0.00168 -1.25983 D73 -1.42210 0.00000 0.00000 0.00096 0.00096 -1.42114 D74 0.63111 0.00000 0.00000 0.00101 0.00101 0.63212 D75 2.86716 0.00000 0.00000 0.00160 0.00160 2.86876 D76 2.81127 0.00000 0.00000 0.00081 0.00081 2.81209 D77 -1.41870 0.00000 0.00000 0.00086 0.00086 -1.41784 D78 0.81735 0.00000 0.00000 0.00146 0.00146 0.81881 D79 2.36053 -0.00001 0.00000 -0.00316 -0.00316 2.35737 D80 -1.85093 0.00000 0.00000 -0.00325 -0.00325 -1.85418 D81 0.17771 -0.00001 0.00000 -0.00352 -0.00352 0.17420 D82 0.36019 0.00000 0.00000 -0.00258 -0.00258 0.35761 D83 2.43191 0.00000 0.00000 -0.00267 -0.00267 2.42924 D84 -1.82263 0.00000 0.00000 -0.00294 -0.00294 -1.82556 D85 -1.67421 0.00000 0.00000 -0.00264 -0.00264 -1.67685 D86 0.39751 0.00000 0.00000 -0.00273 -0.00273 0.39477 D87 2.42615 0.00000 0.00000 -0.00300 -0.00300 2.42316 D88 1.12265 -0.00005 0.00000 0.00008 0.00008 1.12272 D89 -1.95100 0.00003 0.00000 -0.00140 -0.00141 -1.95241 D90 -1.02525 -0.00005 0.00000 -0.00027 -0.00027 -1.02552 D91 2.18429 0.00004 0.00000 -0.00175 -0.00175 2.18254 D92 -3.12576 -0.00005 0.00000 -0.00018 -0.00018 -3.12594 D93 0.08378 0.00004 0.00000 -0.00166 -0.00166 0.08211 D94 3.08095 -0.00002 0.00000 -0.00136 -0.00136 3.07959 D95 -0.12912 -0.00008 0.00000 0.00041 0.00041 -0.12871 D96 -0.12221 -0.00008 0.00000 0.00000 0.00000 -0.12221 D97 2.95091 -0.00014 0.00000 0.00178 0.00178 2.95268 D98 -3.08057 0.00005 0.00000 0.00112 0.00112 -3.07946 D99 0.13228 0.00007 0.00000 -0.00132 -0.00132 0.13096 D100 0.12258 0.00012 0.00000 -0.00022 -0.00023 0.12235 D101 -2.94776 0.00014 0.00000 -0.00266 -0.00266 -2.95042 D102 -0.72896 -0.00030 0.00000 -0.00077 -0.00077 -0.72972 D103 2.50826 -0.00023 0.00000 -0.00227 -0.00227 2.50599 D104 2.47892 -0.00025 0.00000 -0.00254 -0.00254 2.47638 D105 -0.56705 -0.00017 0.00000 -0.00405 -0.00404 -0.57109 D106 0.72805 0.00033 0.00000 0.00053 0.00052 0.72857 D107 -2.51068 0.00025 0.00000 0.00406 0.00406 -2.50662 D108 -2.48255 0.00032 0.00000 0.00293 0.00293 -2.47962 D109 0.56191 0.00024 0.00000 0.00646 0.00646 0.56838 D110 -2.92012 -0.00002 0.00000 -0.00294 -0.00294 -2.92306 D111 1.24974 0.00029 0.00000 -0.00028 -0.00028 1.24946 D112 0.12534 -0.00010 0.00000 -0.00145 -0.00145 0.12388 D113 -1.98799 0.00021 0.00000 0.00120 0.00121 -1.98678 D114 2.92286 -0.00011 0.00000 0.00051 0.00051 2.92337 D115 -1.24945 -0.00022 0.00000 0.00032 0.00032 -1.24913 D116 -0.12104 -0.00004 0.00000 -0.00308 -0.00307 -0.12411 D117 1.98984 -0.00015 0.00000 -0.00327 -0.00327 1.98657 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.021169 0.001800 NO RMS Displacement 0.003968 0.001200 NO Predicted change in Energy=-6.124099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:47:52 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 -0.565027 1.996682 1.864099 2 1 0 -1.216108 1.104633 2.072486 3 1 0 -0.974811 2.872190 2.439970 4 6 0 -0.471954 2.140389 0.353025 5 1 0 -0.557455 3.241838 0.155173 6 1 0 -1.319517 1.636281 -0.182917 7 6 0 0.906524 1.726201 -0.133998 8 1 0 1.232754 0.810498 0.427175 9 1 0 0.870154 1.471599 -1.225494 10 6 0 1.914624 2.825857 0.152861 11 1 0 1.801933 3.131384 1.229378 12 1 0 1.666490 3.733630 -0.457789 13 6 0 3.355691 2.427199 -0.117418 14 1 0 3.567430 2.655562 -1.194844 15 1 0 3.501729 1.321767 0.006789 16 6 0 4.370692 3.170460 0.751466 17 1 0 5.289059 3.355040 0.135012 18 1 0 3.971840 4.184728 1.017329 19 6 0 4.796230 2.396416 1.993936 20 1 0 3.943776 1.752330 2.345265 21 1 0 5.630558 1.704032 1.706105 22 6 0 5.260474 3.263110 3.156835 23 1 0 6.137808 3.895641 2.859153 24 1 0 4.422684 3.962123 3.419711 25 6 0 5.615557 2.416211 4.376996 26 1 0 6.179743 1.528076 3.986991 27 1 0 6.285114 2.937715 5.111759 28 6 0 4.361138 1.848624 5.031051 29 1 0 4.486804 0.761763 5.290302 30 1 0 4.163341 2.406416 5.986786 31 6 0 3.257020 2.136032 4.082870 32 6 0 3.180062 1.586970 2.803122 33 6 0 2.229889 3.041540 4.349422 34 6 0 1.973275 1.923767 2.040285 35 1 0 3.964699 1.005285 2.356840 36 6 0 1.183783 3.132388 3.325642 37 1 0 2.214498 3.688077 5.206702 38 6 0 0.670606 1.931062 2.685387 39 1 0 2.047309 2.080869 0.977327 40 1 0 0.735417 4.088096 3.112137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123869 0.000000 3 H 1.125196 1.821408 0.000000 4 C 1.520742 2.140818 2.267980 0.000000 5 H 2.114449 2.945769 2.351833 1.122340 0.000000 6 H 2.211203 2.319523 2.919902 1.122374 1.809104 7 C 2.496200 3.124178 3.387923 1.519521 2.126973 8 H 2.589169 2.964876 3.629774 2.163362 3.031542 9 H 3.446889 3.919672 4.336032 2.177213 2.660462 10 C 3.124826 4.055743 3.685356 2.491121 2.506835 11 H 2.700541 3.731906 3.040234 2.630708 2.594770 12 H 3.658936 4.650084 4.014418 2.787252 2.358710 13 C 4.414044 5.238912 5.048910 3.867097 4.006327 14 H 5.183479 5.996921 5.821576 4.356366 4.379606 15 H 4.521461 5.154827 5.325748 4.071876 4.492846 16 C 5.193941 6.101234 5.613769 4.966992 4.964604 17 H 6.253416 7.150898 6.691939 5.891704 5.847645 18 H 5.107615 6.124961 5.311875 4.936388 4.706046 19 C 5.377706 6.150047 5.807773 5.523758 5.723437 20 H 4.540984 5.207525 5.045349 4.859863 5.222664 21 H 6.204504 6.882611 6.747892 6.265930 6.562144 22 C 6.100120 6.912376 6.288520 6.479396 6.546657 23 H 7.037342 7.904976 7.198091 7.283580 7.250208 24 H 5.582127 6.463453 5.592924 6.056463 5.998150 25 C 6.685079 7.328209 6.884253 7.302479 7.524063 26 H 7.086479 7.651355 7.442282 7.604321 7.937861 27 H 7.639193 8.298536 7.736231 8.302966 8.454643 28 C 5.858209 6.357067 6.019447 6.732594 7.064545 29 H 6.227752 6.557065 6.512107 7.132082 7.613466 30 H 6.286644 6.779000 6.260787 7.300410 7.549275 31 C 4.421585 5.011417 4.598853 5.274183 5.585681 32 C 3.882695 4.482497 4.364245 4.432433 4.870241 33 C 3.883313 4.561901 3.734273 4.907465 5.039953 34 C 2.545454 3.293050 3.122574 2.978744 3.419876 35 H 4.663055 5.189555 5.281193 4.998762 5.504488 36 C 2.546424 3.382553 2.347689 3.544287 3.618806 37 H 4.664716 5.316629 4.300252 5.759387 5.779342 38 C 1.485130 2.149028 1.911374 2.605604 3.102943 39 H 2.760028 3.578031 3.449453 2.596147 2.967926 40 H 2.760936 3.713539 2.203433 3.586642 3.336361 6 7 8 9 10 6 H 0.000000 7 C 2.228394 0.000000 8 H 2.751039 1.122431 0.000000 9 H 2.430791 1.121387 1.816549 0.000000 10 C 3.462298 1.519143 2.145196 2.196541 0.000000 11 H 3.738096 2.152926 2.520716 3.106364 1.124694 12 H 3.659325 2.170751 3.084799 2.517996 1.121835 13 C 4.742089 2.547566 2.723447 2.884250 1.519425 14 H 5.093641 3.011566 3.389088 2.945846 2.139410 15 H 4.835217 2.630300 2.363550 2.909667 2.191466 16 C 5.967013 3.856214 3.939700 4.364432 2.551342 17 H 6.835824 4.683172 4.797256 4.992500 3.415724 18 H 5.994467 4.094639 4.385921 4.691671 2.612657 19 C 6.535967 4.484095 4.203361 5.160823 3.446394 20 H 5.840156 3.920755 3.451921 4.719776 3.174359 21 H 7.202536 5.069809 4.666342 5.595511 4.180816 22 C 7.556242 5.669968 5.448750 6.456719 4.517716 23 H 8.364843 6.405603 6.284281 7.092849 5.128717 24 H 7.166683 5.476456 5.391073 6.356187 4.272444 25 C 8.336447 6.557451 6.114603 7.402637 5.630989 26 H 8.581302 6.695419 6.136767 7.440761 5.880139 27 H 9.357229 7.610188 7.210876 8.463573 6.610928 28 C 7.713650 6.215068 5.662170 7.174502 5.544110 29 H 8.027096 6.570508 5.851600 7.485962 6.104908 30 H 8.289757 6.966601 6.484178 7.983480 6.266366 31 C 6.276256 4.845077 4.383926 5.858100 4.209853 32 C 5.400469 3.716857 3.168602 4.645291 3.187484 33 C 5.925803 4.856178 4.621239 5.949226 4.213910 34 C 3.983435 2.429917 2.095200 3.476586 2.092744 35 H 5.896733 4.009542 3.350384 4.756762 3.517786 36 C 4.562327 3.744775 3.714120 4.854835 3.270265 37 H 6.763662 5.838050 5.664642 6.934925 5.135627 38 C 3.503521 2.836646 2.582866 3.942832 2.960056 39 H 3.588780 1.631632 1.606241 2.570861 1.119087 40 H 4.592552 4.018111 4.266030 5.067470 3.426528 11 12 13 14 15 11 H 0.000000 12 H 1.796546 0.000000 13 C 2.173453 2.162410 0.000000 14 H 3.036485 2.306308 1.121530 0.000000 15 H 2.767443 3.066108 1.121933 1.796454 0.000000 16 C 2.613130 3.015322 1.528928 2.167595 2.174236 17 H 3.661654 3.690224 2.159288 2.285124 2.710201 18 H 2.421362 2.773824 2.180871 2.719486 3.072253 19 C 3.176561 4.194564 2.556153 3.427159 2.603719 20 H 2.781094 4.119307 2.620324 3.672851 2.418524 21 H 4.113753 4.951317 3.003868 3.684753 2.750584 22 C 3.961558 5.118946 3.879133 4.708780 4.096923 23 H 4.694685 5.569653 4.330874 4.957775 4.659369 24 H 3.515113 4.762753 4.000718 4.871619 4.412218 25 C 4.996268 6.380115 5.030593 5.941171 4.976422 26 H 5.416664 6.707458 5.062594 5.911583 4.801700 27 H 5.933743 7.279082 6.015516 6.873038 6.034835 28 C 4.758962 6.398573 5.277538 6.327945 5.124389 29 H 5.414309 7.058804 5.770314 6.818273 5.403655 30 H 5.360480 7.037634 6.157437 7.210616 6.113473 31 C 3.354165 5.069486 4.211524 5.312300 4.163813 32 C 2.600216 4.187193 3.044073 4.156401 2.827238 33 C 3.150538 4.889343 4.647311 5.716369 4.840832 34 C 1.464673 3.100015 2.611551 3.680070 2.614131 35 H 3.235587 4.543981 2.917993 3.936457 2.416038 36 C 2.185505 3.861197 4.131481 5.132634 4.434637 37 H 4.037230 5.691120 5.589131 6.623919 5.856234 38 C 2.200145 3.757737 3.912997 4.896191 3.944792 39 H 1.107845 2.221755 1.740768 2.712815 1.906178 40 H 2.365911 3.706334 4.478218 5.350003 4.994821 16 17 18 19 20 16 C 0.000000 17 H 1.121377 0.000000 18 H 1.121832 1.789395 0.000000 19 C 1.524453 2.148823 2.198054 0.000000 20 H 2.175671 3.043631 2.771419 1.124703 0.000000 21 H 2.156156 2.304514 3.062615 1.121759 1.804464 22 C 2.566339 3.023356 2.662224 1.522831 2.162128 23 H 2.844457 2.904061 2.857850 2.190002 3.109926 24 H 2.783696 3.450856 2.454435 2.150304 2.503392 25 C 3.906795 4.356884 4.137248 2.520052 2.713581 26 H 4.054468 4.355326 4.555385 2.576895 2.783003 27 H 4.767739 5.092573 4.865248 3.497227 3.813200 28 C 4.479083 5.205913 4.660354 3.116641 2.719726 29 H 5.139683 5.826296 5.499107 3.692407 3.154259 30 H 5.294840 6.034102 5.281530 4.042709 3.706307 31 C 3.661770 4.604427 3.755751 2.607798 1.907389 32 C 2.852075 3.833113 3.250279 1.980400 0.905669 33 C 4.188668 5.217093 3.929900 3.542683 2.935322 34 C 2.993811 4.083263 3.186322 2.862625 2.001318 35 H 2.725810 3.494539 3.450101 1.660840 0.747427 36 C 4.096855 5.204132 3.769481 3.919805 3.237787 37 H 4.976568 5.940193 4.570094 4.319213 3.863333 38 C 4.355088 5.464636 4.331232 4.208971 3.295644 39 H 2.576107 3.583567 2.851603 2.947818 2.361309 40 H 4.430581 5.489655 3.856422 4.538982 4.041963 21 22 23 24 25 21 H 0.000000 22 C 2.161551 0.000000 23 H 2.527840 1.121795 0.000000 24 H 3.081295 1.122325 1.805629 0.000000 25 C 2.764251 1.527127 2.182958 2.174669 0.000000 26 H 2.352659 2.131798 2.622812 3.055102 1.122138 27 H 3.680883 2.231031 2.452255 2.716815 1.122564 28 C 3.561965 2.514411 3.473323 2.658398 1.524306 29 H 3.878468 3.377424 4.296219 3.707496 2.201229 30 H 4.579333 3.153767 3.987279 3.012865 2.168052 31 C 3.386638 2.478240 3.590633 2.265647 2.393262 32 C 2.687392 2.694935 3.752514 2.750571 3.016017 33 C 4.510055 3.264322 4.268749 2.553464 3.443043 34 C 3.679086 3.721048 4.679975 3.472364 4.355334 35 H 1.920101 2.723380 3.650874 3.175269 2.965986 36 C 4.943370 4.082278 5.034137 3.344815 4.610735 37 H 5.278265 3.696014 4.576727 2.853861 3.724682 38 C 5.060796 4.802447 5.812062 4.329264 5.248757 39 H 3.675975 4.058617 4.854570 3.891884 4.939899 40 H 5.623441 4.599863 5.411734 3.702217 5.311388 26 27 28 29 30 26 H 0.000000 27 H 1.806458 0.000000 28 C 2.121352 2.212310 0.000000 29 H 2.269779 2.828527 1.124397 0.000000 30 H 2.972631 2.355816 1.124137 1.815103 0.000000 31 C 2.986823 3.297068 1.483485 2.204286 2.125893 32 C 3.225384 4.098252 2.535167 2.928243 3.431333 33 C 4.245383 4.127564 2.535723 3.343098 2.612006 34 C 4.651946 5.390176 3.827821 4.269741 4.539185 35 H 2.799486 4.087565 2.831923 2.989498 3.896040 36 C 5.288745 5.408484 3.827801 4.515496 4.060356 37 H 4.677229 4.140287 2.832403 3.705898 2.459507 38 C 5.675135 6.198655 4.373667 4.766152 4.829533 39 H 5.142049 5.982199 4.673374 5.127664 5.447775 40 H 6.079454 6.010075 4.673684 5.466425 4.779364 31 32 33 34 35 31 C 0.000000 32 C 1.394686 0.000000 33 C 1.394989 2.325865 0.000000 34 C 2.421820 1.466862 2.578252 0.000000 35 H 2.181416 1.073862 3.335608 2.215758 0.000000 36 C 2.421660 2.578076 1.466533 1.932927 3.632718 37 H 2.181444 3.335291 1.073860 3.632792 4.287457 38 C 2.946949 2.535671 2.536442 1.453670 3.437449 39 H 3.333293 2.204675 3.511019 1.077053 2.595443 40 H 3.333371 3.511041 2.204450 2.713942 4.527964 36 37 38 39 40 36 C 0.000000 37 H 2.215751 0.000000 38 C 1.454806 3.439147 0.000000 39 H 2.714029 4.527548 2.198915 0.000000 40 H 1.077030 2.595169 2.199798 3.210520 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): 0.9780515 0.4542163 0.3438058 Leave Link 202 at Tue Nov 17 21:47:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 21:47:53 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= 580.634298887 ECS= 7.182789490 EG= 0.826362330 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.643450708 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.0833022164 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:47:53 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:47:53 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:47:53 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:47:54 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= 0.796810639344585 DIIS: error= 5.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.796810639344585 IErMin= 1 ErrMin= 5.35D-04 ErrMax= 5.35D-04 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 2.42D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.06D-04 MaxDP=1.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.796722774069849 Delta-E= -0.000087865275 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.796722774069849 IErMin= 2 ErrMin= 2.37D-04 ErrMax= 2.37D-04 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 2.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 Coeff-Com: -0.555D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.553D+00 0.155D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=7.68D-05 MaxDP=8.87D-04 DE=-8.79D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.796701181954290 Delta-E= -0.000021592116 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.796701181954290 IErMin= 3 ErrMin= 4.52D-05 ErrMax= 4.52D-05 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 3.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D+00-0.790D+00 0.155D+01 Coeff: 0.239D+00-0.790D+00 0.155D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=2.58D-04 DE=-2.16D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.796699775649927 Delta-E= -0.000001406304 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.796699775649927 IErMin= 4 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D+00 0.532D+00-0.119D+01 0.182D+01 Coeff: -0.157D+00 0.532D+00-0.119D+01 0.182D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.38D-06 MaxDP=1.33D-04 DE=-1.41D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.796699582346719 Delta-E= -0.000000193303 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.796699582346719 IErMin= 5 ErrMin= 6.49D-06 ErrMax= 6.49D-06 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-01-0.194D+00 0.466D+00-0.104D+01 0.171D+01 Coeff: 0.561D-01-0.194D+00 0.466D+00-0.104D+01 0.171D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=7.37D-05 DE=-1.93D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.796699538503958 Delta-E= -0.000000043843 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.796699538503958 IErMin= 6 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 6.50D-10 BMatP= 2.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-02-0.118D-01 0.165D-01 0.862D-01-0.673D+00 0.158D+01 Coeff: 0.370D-02-0.118D-01 0.165D-01 0.862D-01-0.673D+00 0.158D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=4.98D-05 DE=-4.38D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.796699526727366 Delta-E= -0.000000011777 Rises=F Damp=F DIIS: error= 1.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.796699526727366 IErMin= 7 ErrMin= 1.30D-06 ErrMax= 1.30D-06 EMaxC= 1.00D-01 BMatC= 1.94D-10 BMatP= 6.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.359D-01-0.805D-01 0.133D+00-0.230D-01-0.633D+00 Coeff-Com: 0.158D+01 Coeff: -0.106D-01 0.359D-01-0.805D-01 0.133D+00-0.230D-01-0.633D+00 Coeff: 0.158D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=3.20D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.796699522423978 Delta-E= -0.000000004303 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.796699522423978 IErMin= 8 ErrMin= 1.17D-06 ErrMax= 1.17D-06 EMaxC= 1.00D-01 BMatC= 9.63D-11 BMatP= 1.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.500D-02 0.120D-01-0.301D-01 0.556D-01 0.355D-01 Coeff-Com: -0.696D+00 0.163D+01 Coeff: 0.147D-02-0.500D-02 0.120D-01-0.301D-01 0.556D-01 0.355D-01 Coeff: -0.696D+00 0.163D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=2.27D-05 DE=-4.30D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.796699519910362 Delta-E= -0.000000002514 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.796699519910362 IErMin= 9 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 9.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.115D-02-0.287D-02 0.294D-02-0.111D-05 0.473D-01 Coeff-Com: -0.128D+00-0.566D+00 0.165D+01 Coeff: -0.331D-03 0.115D-02-0.287D-02 0.294D-02-0.111D-05 0.473D-01 Coeff: -0.128D+00-0.566D+00 0.165D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.96D-05 DE=-2.51D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.796699517983143 Delta-E= -0.000000001927 Rises=F Damp=F DIIS: error= 8.57D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.796699517983143 IErMin=10 ErrMin= 8.57D-07 ErrMax= 8.57D-07 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.448D-03-0.751D-03-0.188D-03-0.186D-02 0.354D-01 Coeff-Com: -0.423D-01-0.206D+00-0.303D+00 0.152D+01 Coeff: -0.148D-03 0.448D-03-0.751D-03-0.188D-03-0.186D-02 0.354D-01 Coeff: -0.423D-01-0.206D+00-0.303D+00 0.152D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.88D-05 DE=-1.93D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.796699516552621 Delta-E= -0.000000001431 Rises=F Damp=F DIIS: error= 6.70D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.796699516552621 IErMin=11 ErrMin= 6.70D-07 ErrMax= 6.70D-07 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.408D-02-0.922D-02 0.156D-01-0.160D-01 0.118D-01 Coeff-Com: 0.280D-01-0.627D-01-0.278D+00-0.148D+00 0.146D+01 Coeff: -0.120D-02 0.408D-02-0.922D-02 0.156D-01-0.160D-01 0.118D-01 Coeff: 0.280D-01-0.627D-01-0.278D+00-0.148D+00 0.146D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=1.77D-05 DE=-1.43D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.796699515539444 Delta-E= -0.000000001013 Rises=F Damp=F DIIS: error= 5.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.796699515539444 IErMin=12 ErrMin= 5.03D-07 ErrMax= 5.03D-07 EMaxC= 1.00D-01 BMatC= 2.02D-11 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-03 0.295D-02-0.634D-02 0.972D-02-0.689D-02 0.401D-02 Coeff-Com: -0.657D-02 0.323D-02 0.810D-01-0.547D+00 0.134D+00 0.133D+01 Coeff: -0.886D-03 0.295D-02-0.634D-02 0.972D-02-0.689D-02 0.401D-02 Coeff: -0.657D-02 0.323D-02 0.810D-01-0.547D+00 0.134D+00 0.133D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.44D-07 MaxDP=1.51D-05 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.796699514926331 Delta-E= -0.000000000613 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.796699514926331 IErMin=13 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-04 0.133D-03-0.233D-03 0.115D-02-0.590D-02 0.190D-01 Coeff-Com: -0.392D-01 0.434D-01 0.651D-01-0.938D-01-0.473D+00 0.138D+00 Coeff-Com: 0.135D+01 Coeff: -0.490D-04 0.133D-03-0.233D-03 0.115D-02-0.590D-02 0.190D-01 Coeff: -0.392D-01 0.434D-01 0.651D-01-0.938D-01-0.473D+00 0.138D+00 Coeff: 0.135D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.35D-07 MaxDP=1.34D-05 DE=-6.13D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.796699514598117 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.796699514598117 IErMin=14 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-03 0.178D-02-0.387D-02 0.672D-02-0.991D-02 0.143D-01 Coeff-Com: -0.274D-01 0.451D-01 0.362D-01-0.603D-01-0.728D-01-0.320D+00 Coeff-Com: 0.336D+00 0.106D+01 Coeff: -0.527D-03 0.178D-02-0.387D-02 0.672D-02-0.991D-02 0.143D-01 Coeff: -0.274D-01 0.451D-01 0.362D-01-0.603D-01-0.728D-01-0.320D+00 Coeff: 0.336D+00 0.106D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=7.03D-06 DE=-3.28D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.796699514499437 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 8.39D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.796699514499437 IErMin=15 ErrMin= 8.39D-08 ErrMax= 8.39D-08 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 6.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-04 0.164D-03-0.413D-03 0.119D-02-0.206D-02 0.340D-02 Coeff-Com: -0.511D-02-0.973D-02 0.166D-01 0.199D-01-0.439D-01 0.346D-01 Coeff-Com: -0.293D+00-0.275D-01 0.131D+01 Coeff: -0.467D-04 0.164D-03-0.413D-03 0.119D-02-0.206D-02 0.340D-02 Coeff: -0.511D-02-0.973D-02 0.166D-01 0.199D-01-0.439D-01 0.346D-01 Coeff: -0.293D+00-0.275D-01 0.131D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=5.84D-06 DE=-9.87D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.796699514467377 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.796699514467377 IErMin=16 ErrMin= 4.40D-08 ErrMax= 4.40D-08 EMaxC= 1.00D-01 BMatC= 8.01D-13 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.832D-04 0.279D-03-0.686D-03 0.101D-02 0.187D-02 Coeff-Com: -0.109D-01 0.580D-03 0.327D-01-0.932D-02-0.135D-02-0.663D-02 Coeff-Com: -0.675D-01-0.214D+00 0.373D+00 0.900D+00 Coeff: 0.194D-04-0.832D-04 0.279D-03-0.686D-03 0.101D-02 0.187D-02 Coeff: -0.109D-01 0.580D-03 0.327D-01-0.932D-02-0.135D-02-0.663D-02 Coeff: -0.675D-01-0.214D+00 0.373D+00 0.900D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.38D-08 MaxDP=1.29D-06 DE=-3.21D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.796699514462830 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.796699514462830 IErMin=17 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 5.84D-14 BMatP= 8.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.365D-04 0.693D-04-0.151D-03-0.813D-05 0.555D-03 Coeff-Com: -0.139D-02-0.832D-03-0.480D-02 0.645D-02 0.194D-03 0.802D-02 Coeff-Com: 0.155D-01 0.340D-01-0.163D+00-0.159D+00 0.126D+01 Coeff: 0.113D-04-0.365D-04 0.693D-04-0.151D-03-0.813D-05 0.555D-03 Coeff: -0.139D-02-0.832D-03-0.480D-02 0.645D-02 0.194D-03 0.802D-02 Coeff: 0.155D-01 0.340D-01-0.163D+00-0.159D+00 0.126D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=3.10D-07 DE=-4.55D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.796699514463739 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.73D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= 0.796699514462830 IErMin=18 ErrMin= 5.73D-09 ErrMax= 5.73D-09 EMaxC= 1.00D-01 BMatC= 5.76D-15 BMatP= 5.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-9.72D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-9.72D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.73D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.297D-04-0.152D-03 0.540D-03-0.830D-03-0.482D-03 0.180D-02 Coeff-Com: -0.758D-03 0.829D-03-0.886D-03-0.146D-02-0.123D-01 0.468D-01 Coeff-Com: 0.269D-01-0.433D+00 0.137D+01 Coeff: 0.297D-04-0.152D-03 0.540D-03-0.830D-03-0.482D-03 0.180D-02 Coeff: -0.758D-03 0.829D-03-0.886D-03-0.146D-02-0.123D-01 0.468D-01 Coeff: 0.269D-01-0.433D+00 0.137D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=8.55D-08 DE= 9.09D-13 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=5.99D-09 MaxDP=8.55D-08 DE= 9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.796699514464 A.U. after 19 cycles Convg = 0.5994D-08 -V/T = 1.0055 KE=-1.448434417369D+02 PE=-1.146133524014D+03 EE= 6.156903630492D+02 Leave Link 502 at Tue Nov 17 21:47:54 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:47:54 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:47:54 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 203.7633060190 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:47:54 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.733D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:47:55 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:47:55 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. 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= -230.907604775459 Leave Link 401 at Tue Nov 17 21:47:56 2009, MaxMem= 104857600 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:47:57 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 -0.000007 CU -0.000008 UV -0.000008 TOTAL -230.570222 ITN= 1 MaxIt= 64 E= -230.5701996061 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702207361 DE=-2.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702329318 DE=-1.22D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702354725 DE=-2.54D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702363640 DE=-8.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702364119 DE=-4.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702362368 DE= 1.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702360283 DE= 2.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702358425 DE= 1.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702356977 DE= 1.45D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702355890 DE= 1.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702355103 DE= 7.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702354540 DE= 5.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702354142 DE= 3.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702353861 DE= 2.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5702353665 DE= 1.97D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5702353527 DE= 1.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5702353431 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 -230.5706583407 ( 1) 0.7439531 ( 4)-0.4357793 ( 3)-0.2161665 ( 2) 0.1972830 ( 13)-0.1458730 ( 9)-0.1328166 ( 31)-0.1237101 ( 6) 0.1217763 ( 20)-0.0996958 ( 64) 0.0946408 ( 36) 0.0744780 ( 47) 0.0738534 ( 17) 0.0653368 ( 30)-0.0606065 ( 69)-0.0582227 ( 101)-0.0576345 ( 43)-0.0553892 ( 5) 0.0525473 ( 24)-0.0522543 ( 37)-0.0496107 ( 22)-0.0490967 ( 41) 0.0477210 ( 73) 0.0452857 ( 23) 0.0438708 ( 58)-0.0402492 ( 21) 0.0387257 ( 137) 0.0384156 ( 7) 0.0382145 ( 67) 0.0372504 ( 113)-0.0361722 ( 57)-0.0348612 ( 78)-0.0340740 ( 71) 0.0333916 ( 105)-0.0327225 ( 70) 0.0324584 ( 42)-0.0312935 ( 33) 0.0304890 ( 48)-0.0302067 ( 62)-0.0294064 ( 106)-0.0280384 ( 38)-0.0268398 ( 84) 0.0260299 ( 76)-0.0257181 ( 60)-0.0256108 ( 50)-0.0235106 ( 19) 0.0234597 ( 85) 0.0218343 ( 45)-0.0216517 ( 14)-0.0215177 ( 34)-0.0212204 ( ( 2) EIGENVALUE -230.5702353363 ( 4) 0.7611988 ( 1) 0.4256049 ( 6)-0.2126222 ( 20) 0.1738632 ( 47)-0.1287207 ( 3)-0.1240524 ( 2) 0.1132309 ( 24) 0.0910266 ( 5)-0.0909375 ( 37) 0.0867765 ( 22) 0.0856935 ( 13)-0.0841450 ( 9)-0.0764230 ( 31)-0.0709690 ( 58) 0.0702692 ( 21)-0.0674058 ( 137)-0.0671025 ( 7)-0.0664111 ( 113) 0.0632089 ( 71)-0.0584030 ( 70)-0.0567318 ( 64) 0.0542326 ( 106) 0.0490141 ( 76) 0.0449217 ( 36) 0.0429050 ( 19)-0.0409805 ( 17) 0.0377420 ( 45) 0.0375482 ( 26) 0.0349057 ( 30)-0.0348431 ( 69)-0.0333719 ( 101)-0.0329597 ( 43)-0.0317227 ( 99)-0.0306024 ( 32)-0.0279445 ( 107)-0.0275801 ( 41) 0.0274413 ( 28) 0.0270455 ( 39)-0.0260267 ( 73) 0.0258657 ( 66) 0.0252754 ( 23) 0.0252647 ( 154)-0.0225714 ( 166)-0.0221899 ( 67) 0.0213453 ( 125)-0.0213275 ( 56) 0.0212057 ( 72)-0.0203336 ( 63) 0.0200863 ( 57)-0.0200211 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192344D+01 2 0.518345D-02 0.118798D+01 3 0.977409D-03 0.203600D+00 0.180969D+01 4 -0.340045D-01 -0.881022D+00 -0.212594D+00 0.848052D+00 5 0.409304D-01 -0.181682D+00 -0.276102D+00 -0.128942D+00 0.142712D+00 6 0.327374D-03 -0.861067D-01 0.345599D-01 -0.169536D-01 -0.205437D-02 6 6 0.881181D-01 Density Matrix for State 1 1 2 3 4 5 1 0.193337D+01 2 -0.518349D-02 0.162506D+01 3 -0.977428D-03 -0.203600D+00 0.176383D+01 4 0.340045D-01 0.881022D+00 0.212594D+00 0.451802D+00 5 -0.409305D-01 0.181682D+00 0.276102D+00 0.128943D+00 0.148734D+00 6 -0.327370D-03 0.861066D-01 -0.345599D-01 0.169536D-01 0.205439D-02 6 6 0.772073D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192841D+01 2 -0.206139D-07 0.140652D+01 3 -0.923096D-08 0.440785D-07 0.178676D+01 4 0.996231D-08 0.135187D-06 0.365043D-08 0.649927D+00 5 -0.562306D-07 0.129279D-07 -0.366610D-07 0.326407D-07 0.145723D+00 6 0.209854D-08 -0.255179D-07 0.756646D-08 -0.808071D-08 0.809540D-08 6 6 0.826627D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:53:09 2009, MaxMem= 104857600 cpu: 311.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:53:09 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:53:09 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= -0.0004230 Derivative Coupling 0.0012238309 -0.0012528823 -0.0004218191 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001075723 -0.0002849821 -0.0004392645 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0170689717 -0.0122686356 -0.0170932303 0.0220798099 -0.0021066400 0.0347560148 -0.0155496909 0.0091342512 0.0040317614 -0.0492246111 0.0535934998 0.0005843281 -0.0034377662 -0.0076989678 0.0035141713 0.0325791657 0.0055730975 -0.0190498579 0.0012856787 -0.0007008531 0.0011556729 -0.0169298333 -0.0549548284 -0.0002647830 0.0032558831 0.0122583346 0.0020038409 0.0075409891 -0.0012913937 -0.0087768345 Unscaled Gradient Difference 0.0015140785 -0.0030004160 -0.0043029699 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008315043 -0.0011584121 -0.0010523444 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0288533177 -0.0603613549 -0.0594499128 0.0329323927 0.0191296363 0.0749759251 -0.0923627748 0.0518158466 -0.0363274642 -0.0882379252 -0.0171614442 -0.0242592901 -0.0064745180 -0.0076304310 0.0006957905 0.0486470782 0.0382906683 0.1420628763 0.0113578081 0.0137702987 -0.0100552075 0.0717008643 -0.0149396560 -0.0838997236 0.0045919825 -0.0111620762 -0.0072977960 -0.0133538084 -0.0075926594 0.0089101166 Gradient of iOther State -0.0000940294 0.0009393654 0.0030437282 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005172879 0.0006082831 0.0003897404 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0077666844 0.0340099469 0.0300616196 -0.0069515301 -0.0153216325 -0.0277145000 0.0546113700 -0.0303187057 0.0291958613 0.0262915886 0.0521674306 0.0177539039 0.0020811908 -0.0002555363 0.0021123222 -0.0105724014 -0.0228098307 -0.1159467118 -0.0071345174 -0.0103936205 0.0080726557 -0.0642184470 -0.0302306881 0.0591961646 -0.0009178287 0.0171431130 0.0067497580 0.0151885768 0.0044618749 -0.0129145420 Gradient of iVec State. 0.0014200492 -0.0020610507 -0.0012592417 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003142165 -0.0005501291 -0.0006626039 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0210866333 -0.0263514081 -0.0293882933 0.0259808626 0.0038080038 0.0472614250 -0.0377514048 0.0214971409 -0.0071316029 -0.0619463366 0.0350059864 -0.0065053862 -0.0043933273 -0.0078859673 0.0028081127 0.0380746768 0.0154808376 0.0261161645 0.0042232907 0.0033766782 -0.0019825517 0.0074824173 -0.0451703441 -0.0247035590 0.0036741538 0.0059810368 -0.0005480379 0.0018347684 -0.0031307845 -0.0040044255 The angle between DerCp and UGrDif has cos= 0.295 and it is: 1.271 rad or : 72.84 degrees. The length**2 of DerCp is:0.0132 and GrDif is:0.0738 But the length of DerCp is:0.1150 and GrDif is:0.2716 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1150) and UGrDif(L=0.2716) is 72.84 degs Angle of Force (L=0.1314) and UGrDif(L=0.2716) is 38.62 degs Angle of Force (L=0.1314) and DerCp (L=0.1150) is 34.23 degs Projected Gradient of iVec State. 0.0000758709 -0.0002720509 0.0002805023 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000027673 -0.0000077074 -0.0000352642 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001367345 -0.0000131520 0.0002902519 0.0001309624 -0.0000661892 -0.0000159284 0.0001454261 -0.0000696405 0.0002022527 -0.0000979915 -0.0000959590 -0.0000349915 0.0000149190 0.0000307599 -0.0000119954 -0.0000829067 0.0004216183 -0.0001140813 0.0000305542 -0.0000206624 0.0000177853 -0.0002982743 0.0000861913 -0.0006205801 -0.0000624451 0.0000124760 0.0000344492 0.0000099179 -0.0000056843 0.0000075994 Projected Ivec Gradient: RMS= 0.00009 MAX= 0.00062 Leave Link 1003 at Tue Nov 17 21:54:30 2009, MaxMem= 104857600 cpu: 80.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.061946337 RMS 0.011992053 Leave Link 716 at Tue Nov 17 21:54:30 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 21:54:31 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.436619624 ECS= 2.210777167 EG= 0.230153374 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.877550165 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 120.1619720001 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:54:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 21:54:33 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:54:33 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:54:33 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= 0.213296990175138 DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213296990175138 IErMin= 1 ErrMin= 5.13D-04 ErrMax= 5.13D-04 EMaxC= 1.00D-01 BMatC= 8.80D-06 BMatP= 8.80D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.04D-04 MaxDP=1.17D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213261763671881 Delta-E= -0.000035226503 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213261763671881 IErMin= 2 ErrMin= 2.26D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 8.80D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: -0.612D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=9.58D-04 DE=-3.52D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213251777645098 Delta-E= -0.000009986027 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213251777645098 IErMin= 3 ErrMin= 4.69D-05 ErrMax= 4.69D-05 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D+00-0.867D+00 0.159D+01 Coeff: 0.279D+00-0.867D+00 0.159D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.72D-05 MaxDP=2.48D-04 DE=-9.99D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213251164025920 Delta-E= -0.000000613619 Rises=F Damp=F DIIS: error= 8.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213251164025920 IErMin= 4 ErrMin= 8.25D-06 ErrMax= 8.25D-06 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 7.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D+00 0.438D+00-0.925D+00 0.162D+01 Coeff: -0.137D+00 0.438D+00-0.925D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=8.09D-05 DE=-6.14D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213251121317981 Delta-E= -0.000000042708 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213251121317981 IErMin= 5 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-01-0.133D+00 0.301D+00-0.738D+00 0.153D+01 Coeff: 0.408D-01-0.133D+00 0.301D+00-0.738D+00 0.153D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.68D-06 MaxDP=4.69D-05 DE=-4.27D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213251110126691 Delta-E= -0.000000011191 Rises=F Damp=F DIIS: error= 2.16D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213251110126691 IErMin= 6 ErrMin= 2.16D-06 ErrMax= 2.16D-06 EMaxC= 1.00D-01 BMatC= 2.95D-10 BMatP= 6.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.806D-01-0.189D+00 0.546D+00-0.179D+01 0.238D+01 Coeff: -0.247D-01 0.806D-01-0.189D+00 0.546D+00-0.179D+01 0.238D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.28D-06 MaxDP=4.71D-05 DE=-1.12D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213251100571739 Delta-E= -0.000000009555 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213251100571739 IErMin= 7 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 2.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-02-0.153D-01 0.417D-01-0.197D+00 0.111D+01-0.235D+01 Coeff-Com: 0.240D+01 Coeff: 0.460D-02-0.153D-01 0.417D-01-0.197D+00 0.111D+01-0.235D+01 Coeff: 0.240D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=8.07D-06 MaxDP=4.70D-05 DE=-9.55D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213251094460091 Delta-E= -0.000000006112 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213251094460091 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 5.87D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-03 0.998D-03-0.282D-02 0.135D-01-0.201D+00 0.692D+00 Coeff-Com: -0.177D+01 0.227D+01 Coeff: -0.369D-03 0.998D-03-0.282D-02 0.135D-01-0.201D+00 0.692D+00 Coeff: -0.177D+01 0.227D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=4.57D-05 DE=-6.11D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213251091457209 Delta-E= -0.000000003003 Rises=F Damp=F DIIS: error= 4.34D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213251091457209 IErMin= 9 ErrMin= 4.34D-07 ErrMax= 4.34D-07 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-02 0.143D-01-0.303D-01 0.710D-01-0.132D+00 0.151D+00 Coeff-Com: 0.165D+00-0.884D+00 0.165D+01 Coeff: -0.447D-02 0.143D-01-0.303D-01 0.710D-01-0.132D+00 0.151D+00 Coeff: 0.165D+00-0.884D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=1.76D-05 DE=-3.00D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213251091020709 Delta-E= -0.000000000437 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213251091020709 IErMin=10 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.320D-02 0.634D-02-0.118D-01 0.103D-01 0.904D-02 Coeff-Com: -0.102D+00 0.223D+00-0.585D+00 0.145D+01 Coeff: 0.101D-02-0.320D-02 0.634D-02-0.118D-01 0.103D-01 0.904D-02 Coeff: -0.102D+00 0.223D+00-0.585D+00 0.145D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=9.92D-07 MaxDP=5.91D-06 DE=-4.37D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213251090976854 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 4.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213251090976854 IErMin=11 ErrMin= 4.18D-08 ErrMax= 4.18D-08 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-03 0.207D-02-0.461D-02 0.112D-01-0.301D-01 0.410D-01 Coeff-Com: -0.285D-02-0.426D-01 0.151D+00-0.621D+00 0.150D+01 Coeff: -0.632D-03 0.207D-02-0.461D-02 0.112D-01-0.301D-01 0.410D-01 Coeff: -0.285D-02-0.426D-01 0.151D+00-0.621D+00 0.150D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=8.72D-07 DE=-4.39D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213251090974183 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213251090974183 IErMin=12 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 2.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.640D-03 0.146D-02-0.382D-02 0.112D-01-0.161D-01 Coeff-Com: 0.443D-02 0.813D-02-0.415D-01 0.196D+00-0.669D+00 0.151D+01 Coeff: 0.194D-03-0.640D-03 0.146D-02-0.382D-02 0.112D-01-0.161D-01 Coeff: 0.443D-02 0.813D-02-0.415D-01 0.196D+00-0.669D+00 0.151D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=2.35D-07 DE=-2.67D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213251090974026 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.31D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213251090974026 IErMin=13 ErrMin= 3.31D-09 ErrMax= 3.31D-09 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 2.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.334D-03-0.750D-03 0.194D-02-0.571D-02 0.878D-02 Coeff-Com: -0.473D-02-0.214D-03 0.152D-01-0.796D-01 0.273D+00-0.758D+00 Coeff-Com: 0.155D+01 Coeff: -0.102D-03 0.334D-03-0.750D-03 0.194D-02-0.571D-02 0.878D-02 Coeff: -0.473D-02-0.214D-03 0.152D-01-0.796D-01 0.273D+00-0.758D+00 Coeff: 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.87D-09 MaxDP=3.07D-08 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=6.87D-09 MaxDP=3.07D-08 DE=-1.56D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213251090974 A.U. after 14 cycles Convg = 0.6873D-08 -V/T = 1.0043 KE=-4.945139914401D+01 PE=-1.699949573071D+02 EE= 9.949763554195D+01 Leave Link 502 at Tue Nov 17 21:54:34 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:54:34 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: 0.213251090974 ONIOM: gridpoint 2 method: high system: model energy: -230.570235336309 ONIOM: gridpoint 3 method: low system: real energy: 0.796699514464 ONIOM: extrapolated energy = -229.986786912819 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=0.1151) and UGrDif(L=0.2723) is 72.71 degs Angle of Force (L=0.1317) and UGrDif(L=0.2723) is 38.54 degs Angle of Force (L=0.1317) and DerCp (L=0.1151) is 34.18 degs Conical Intersection: SCoef= 0.00310727 EDif= -0.00042300 (' Scaled Projected Gradient of iVec State. ') 0.0000581160 -0.0002035471 0.0001932347 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000001125 -0.0000081806 -0.0000278468 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0002228684 -0.0002043866 0.0000960303 0.0002284544 -0.0000045693 0.0002112108 -0.0001434966 0.0000923089 0.0000852252 -0.0003625277 -0.0001685140 -0.0001124375 -0.0000045497 0.0000090340 -0.0000109539 0.0000611188 0.0005416882 0.0003446657 0.0000662922 0.0000234216 -0.0000146204 -0.0000421277 -0.0000206605 -0.0008139540 -0.0000489104 -0.0000271640 0.0000105407 -0.0000351253 -0.0000294307 0.0000389051 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 21:54:34 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 -0.000058116 0.000203547 -0.000193235 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 0.000000113 0.000008181 0.000027847 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000222868 0.000204387 -0.000096030 32 6 -0.000228454 0.000004569 -0.000211211 33 6 0.000143497 -0.000092309 -0.000085225 34 6 0.000362528 0.000168514 0.000112438 35 1 0.000004550 -0.000009034 0.000010954 36 6 -0.000061119 -0.000541688 -0.000344666 37 1 -0.000066292 -0.000023422 0.000014620 38 6 0.000042128 0.000020661 0.000813954 39 1 0.000048910 0.000027164 -0.000010541 40 1 0.000035125 0.000029431 -0.000038905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813954 RMS 0.000114827 Leave Link 716 at Tue Nov 17 21:54:34 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000600373 RMS 0.000058663 Search for a local minimum. Step number 30 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 22 23 24 25 26 27 28 29 30 Eigenvalues --- 0.00148 0.00487 0.00501 0.00524 0.00542 Eigenvalues --- 0.00785 0.00868 0.01066 0.01276 0.01526 Eigenvalues --- 0.01656 0.01839 0.01993 0.02033 0.02138 Eigenvalues --- 0.02614 0.02840 0.03040 0.03428 0.03528 Eigenvalues --- 0.03584 0.03607 0.03723 0.03899 0.04278 Eigenvalues --- 0.04585 0.04761 0.04938 0.04941 0.04962 Eigenvalues --- 0.05003 0.05109 0.05259 0.05498 0.06321 Eigenvalues --- 0.06858 0.07675 0.07956 0.08022 0.08116 Eigenvalues --- 0.08205 0.08322 0.08492 0.08585 0.08630 Eigenvalues --- 0.08649 0.08749 0.09793 0.10062 0.10537 Eigenvalues --- 0.12007 0.12163 0.12232 0.12337 0.12410 Eigenvalues --- 0.12471 0.12598 0.12976 0.14097 0.15801 Eigenvalues --- 0.15931 0.16009 0.16188 0.16300 0.17883 Eigenvalues --- 0.19827 0.20019 0.21630 0.21894 0.21914 Eigenvalues --- 0.21940 0.23210 0.23611 0.26546 0.29353 Eigenvalues --- 0.29912 0.30144 0.30203 0.30438 0.30590 Eigenvalues --- 0.30632 0.30674 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 0.34784 0.34959 Eigenvalues --- 0.36489 0.36493 0.36506 0.36671 0.40003 Eigenvalues --- 0.42507 0.45911 0.58773 1.043441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 81.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00575949 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12381 0.00000 0.00000 0.00000 0.00000 2.12380 R2 2.12631 0.00000 0.00000 0.00001 0.00001 2.12632 R3 2.87379 0.00001 0.00000 0.00024 0.00024 2.87402 R4 2.80649 0.00017 0.00000 0.00055 0.00055 2.80704 R5 2.12091 0.00000 0.00000 0.00000 0.00000 2.12092 R6 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R7 2.87148 0.00000 0.00000 -0.00020 -0.00020 2.87128 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.11912 0.00000 0.00000 0.00000 0.00000 2.11911 R10 2.87076 0.00000 0.00000 -0.00019 -0.00019 2.87058 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87130 0.00000 0.00000 -0.00021 -0.00021 2.87108 R14 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 R16 2.88926 -0.00001 0.00000 -0.00018 -0.00018 2.88908 R17 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 R18 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R19 2.88080 -0.00001 0.00000 -0.00018 -0.00018 2.88062 R20 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87773 -0.00001 0.00000 -0.00017 -0.00016 2.87757 R23 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R24 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88585 -0.00001 0.00000 -0.00014 -0.00014 2.88571 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88052 0.00000 0.00000 0.00018 0.00017 2.88069 R29 2.12480 0.00000 0.00000 -0.00001 -0.00001 2.12480 R30 2.12431 0.00000 0.00000 0.00000 0.00000 2.12432 R31 2.80338 0.00003 0.00000 -0.00009 -0.00009 2.80329 R32 2.63557 -0.00002 0.00000 -0.00002 -0.00003 2.63555 R33 2.63615 -0.00024 0.00000 -0.00021 -0.00021 2.63594 R34 2.77197 -0.00035 0.00000 -0.00067 -0.00067 2.77130 R35 2.02931 0.00000 0.00000 -0.00002 -0.00002 2.02929 R36 2.77135 -0.00013 0.00000 -0.00027 -0.00026 2.77108 R37 2.02930 0.00000 0.00000 -0.00002 -0.00002 2.02928 R38 2.74704 0.00016 0.00000 0.00047 0.00047 2.74751 R39 2.03534 0.00002 0.00000 0.00007 0.00007 2.03541 R40 2.74919 -0.00060 0.00000 -0.00060 -0.00059 2.74859 R41 2.03529 0.00002 0.00000 0.00004 0.00004 2.03533 A1 1.88780 0.00000 0.00000 -0.00044 -0.00044 1.88736 A2 1.86994 -0.00001 0.00000 -0.00077 -0.00076 1.86918 A3 1.92238 -0.00002 0.00000 -0.00067 -0.00066 1.92172 A4 2.04576 0.00000 0.00000 0.00055 0.00055 2.04631 A5 1.62518 -0.00001 0.00000 0.00045 0.00046 1.62564 A6 2.09757 0.00004 0.00000 0.00087 0.00085 2.09842 A7 1.83718 0.00001 0.00000 -0.00035 -0.00034 1.83684 A8 1.96688 -0.00002 0.00000 -0.00005 -0.00005 1.96683 A9 1.92649 0.00001 0.00000 0.00086 0.00084 1.92733 A10 1.87452 0.00000 0.00000 -0.00025 -0.00025 1.87427 A11 1.85471 -0.00001 0.00000 -0.00059 -0.00059 1.85412 A12 1.99280 0.00000 0.00000 0.00024 0.00025 1.99305 A13 1.90265 0.00000 0.00000 0.00036 0.00036 1.90301 A14 1.92243 0.00001 0.00000 -0.00014 -0.00013 1.92229 A15 1.92215 -0.00003 0.00000 -0.00064 -0.00066 1.92149 A16 1.88687 0.00000 0.00000 0.00017 0.00016 1.88703 A17 1.87891 0.00002 0.00000 0.00033 0.00034 1.87925 A18 1.94945 0.00000 0.00000 -0.00003 -0.00002 1.94942 A19 1.88693 0.00000 0.00000 -0.00014 -0.00014 1.88679 A20 1.91365 -0.00001 0.00000 0.00008 0.00008 1.91373 A21 1.98872 0.00003 0.00000 0.00011 0.00012 1.98884 A22 1.85358 0.00000 0.00000 -0.00004 -0.00004 1.85354 A23 1.91407 -0.00001 0.00000 0.00010 0.00009 1.91416 A24 1.90209 -0.00001 0.00000 -0.00012 -0.00012 1.90196 A25 1.87184 0.00002 0.00000 0.00015 0.00016 1.87200 A26 1.94151 0.00001 0.00000 0.00004 0.00004 1.94154 A27 1.98339 -0.00004 0.00000 -0.00047 -0.00047 1.98292 A28 1.85709 -0.00001 0.00000 0.00004 0.00004 1.85713 A29 1.89824 0.00001 0.00000 0.00033 0.00033 1.89858 A30 1.90673 0.00002 0.00000 -0.00005 -0.00005 1.90669 A31 1.88735 0.00000 0.00000 0.00024 0.00024 1.88758 A32 1.91577 -0.00001 0.00000 -0.00010 -0.00010 1.91567 A33 1.98412 0.00001 0.00000 -0.00027 -0.00026 1.98386 A34 1.84692 0.00000 0.00000 -0.00002 -0.00002 1.84691 A35 1.87865 0.00000 0.00000 0.00018 0.00018 1.87883 A36 1.94460 -0.00001 0.00000 0.00000 -0.00001 1.94459 A37 1.91112 0.00001 0.00000 0.00002 0.00002 1.91115 A38 1.88798 0.00001 0.00000 -0.00006 -0.00006 1.88791 A39 2.00260 -0.00002 0.00000 -0.00001 -0.00001 2.00259 A40 1.86545 0.00000 0.00000 0.00004 0.00004 1.86549 A41 1.89489 0.00000 0.00000 -0.00011 -0.00011 1.89477 A42 1.89704 0.00001 0.00000 0.00013 0.00013 1.89717 A43 1.93552 0.00001 0.00000 0.00011 0.00011 1.93563 A44 1.88154 -0.00001 0.00000 0.00003 0.00003 1.88157 A45 1.94486 0.00000 0.00000 -0.00036 -0.00037 1.94449 A46 1.87002 0.00000 0.00000 0.00003 0.00003 1.87005 A47 1.92077 0.00000 0.00000 0.00000 0.00000 1.92077 A48 1.90903 0.00000 0.00000 0.00022 0.00022 1.90926 A49 1.85265 0.00001 0.00000 -0.00050 -0.00050 1.85215 A50 1.98671 0.00000 0.00000 0.00031 0.00032 1.98702 A51 1.93690 -0.00001 0.00000 0.00043 0.00042 1.93733 A52 1.87056 0.00000 0.00000 -0.00022 -0.00022 1.87034 A53 1.84230 0.00000 0.00000 -0.00046 -0.00045 1.84185 A54 1.96382 0.00001 0.00000 0.00028 0.00028 1.96410 A55 1.94646 -0.00001 0.00000 -0.00009 -0.00009 1.94636 A56 1.90164 0.00000 0.00000 -0.00036 -0.00035 1.90129 A57 1.84014 0.00001 0.00000 0.00122 0.00121 1.84135 A58 1.87892 0.00000 0.00000 -0.00041 -0.00042 1.87850 A59 2.00184 -0.00001 0.00000 0.00022 0.00023 2.00207 A60 1.89264 0.00000 0.00000 -0.00061 -0.00061 1.89203 A61 2.15470 0.00001 0.00000 -0.00017 -0.00018 2.15452 A62 2.15512 -0.00003 0.00000 0.00022 0.00022 2.15534 A63 1.97170 0.00002 0.00000 -0.00010 -0.00010 1.97159 A64 2.01772 -0.00010 0.00000 -0.00047 -0.00047 2.01725 A65 2.15828 0.00004 0.00000 0.00022 0.00022 2.15849 A66 2.10525 0.00006 0.00000 0.00018 0.00018 2.10543 A67 2.01755 -0.00003 0.00000 -0.00026 -0.00026 2.01729 A68 2.15784 0.00005 0.00000 0.00038 0.00039 2.15823 A69 2.10573 -0.00002 0.00000 -0.00010 -0.00010 2.10563 A70 2.10320 -0.00002 0.00000 0.00080 0.00080 2.10401 A71 2.08309 -0.00004 0.00000 -0.00046 -0.00046 2.08263 A72 2.09305 0.00005 0.00000 -0.00043 -0.00043 2.09261 A73 2.10330 0.00006 0.00000 0.00075 0.00075 2.10406 A74 2.08324 -0.00003 0.00000 -0.00044 -0.00044 2.08280 A75 2.09284 -0.00002 0.00000 -0.00043 -0.00043 2.09242 A76 2.09484 -0.00006 0.00000 -0.00336 -0.00338 2.09147 A77 2.09483 -0.00011 0.00000 -0.00305 -0.00306 2.09177 A78 1.45387 -0.00005 0.00000 -0.00119 -0.00119 1.45268 D1 2.41643 0.00000 0.00000 -0.00586 -0.00586 2.41057 D2 0.37871 0.00000 0.00000 -0.00532 -0.00532 0.37339 D3 -1.87229 -0.00001 0.00000 -0.00633 -0.00633 -1.87862 D4 0.29246 0.00000 0.00000 -0.00505 -0.00505 0.28741 D5 -1.74526 0.00000 0.00000 -0.00451 -0.00452 -1.74977 D6 2.28692 0.00000 0.00000 -0.00552 -0.00553 2.28140 D7 -1.65711 -0.00001 0.00000 -0.00682 -0.00683 -1.66393 D8 2.58836 -0.00001 0.00000 -0.00629 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D27 2.99777 0.00000 0.00000 0.00219 0.00219 2.99996 D28 -1.20721 0.00000 0.00000 0.00183 0.00183 -1.20538 D29 3.06236 0.00000 0.00000 0.00191 0.00192 3.06428 D30 0.92540 0.00000 0.00000 0.00193 0.00193 0.92733 D31 3.00716 -0.00001 0.00000 0.00144 0.00143 3.00859 D32 0.99355 0.00000 0.00000 0.00152 0.00152 0.99507 D33 -1.14341 -0.00001 0.00000 0.00154 0.00153 -1.14188 D34 1.53748 0.00000 0.00000 0.00171 0.00171 1.53919 D35 -0.48661 -0.00001 0.00000 0.00155 0.00155 -0.48506 D36 -2.64723 -0.00001 0.00000 0.00195 0.00195 -2.64528 D37 -2.62810 0.00000 0.00000 0.00168 0.00169 -2.62641 D38 1.63100 0.00000 0.00000 0.00153 0.00153 1.63252 D39 -0.52962 0.00000 0.00000 0.00192 0.00192 -0.52770 D40 -0.60582 0.00000 0.00000 0.00162 0.00162 -0.60420 D41 -2.62991 -0.00001 0.00000 0.00146 0.00146 -2.62845 D42 1.49266 -0.00001 0.00000 0.00186 0.00185 1.49451 D43 -2.51759 0.00000 0.00000 0.00020 0.00020 -2.51739 D44 -0.51053 0.00000 0.00000 0.00026 0.00026 -0.51027 D45 1.68059 -0.00001 0.00000 -0.00002 -0.00003 1.68057 D46 -0.43409 0.00000 0.00000 0.00033 0.00033 -0.43377 D47 1.57297 0.00000 0.00000 0.00039 0.00039 1.57335 D48 -2.51909 -0.00001 0.00000 0.00010 0.00010 -2.51899 D49 1.58620 0.00000 0.00000 0.00053 0.00053 1.58673 D50 -2.68992 0.00000 0.00000 0.00059 0.00059 -2.68933 D51 -0.49880 0.00000 0.00000 0.00031 0.00031 -0.49849 D52 -0.54520 0.00001 0.00000 0.00203 0.00203 -0.54317 D53 1.48174 0.00001 0.00000 0.00205 0.00206 1.48380 D54 -2.68067 0.00002 0.00000 0.00217 0.00217 -2.67850 D55 -2.63514 0.00000 0.00000 0.00177 0.00177 -2.63337 D56 -0.60820 0.00000 0.00000 0.00179 0.00179 -0.60641 D57 1.51257 0.00001 0.00000 0.00191 0.00191 1.51449 D58 1.63051 0.00000 0.00000 0.00169 0.00169 1.63220 D59 -2.62573 0.00000 0.00000 0.00171 0.00171 -2.62402 D60 -0.50496 0.00001 0.00000 0.00183 0.00183 -0.50313 D61 -1.03449 0.00000 0.00000 0.00166 0.00166 -1.03283 D62 1.00758 0.00000 0.00000 0.00177 0.00177 1.00935 D63 3.10252 -0.00001 0.00000 0.00184 0.00184 3.10436 D64 3.10447 0.00000 0.00000 0.00172 0.00172 3.10619 D65 -1.13665 0.00000 0.00000 0.00183 0.00183 -1.13481 D66 0.95830 0.00000 0.00000 0.00190 0.00190 0.96020 D67 1.08133 0.00000 0.00000 0.00167 0.00167 1.08300 D68 3.12340 0.00000 0.00000 0.00178 0.00178 3.12518 D69 -1.06484 0.00000 0.00000 0.00185 0.00185 -1.06299 D70 0.73345 0.00001 0.00000 0.00119 0.00119 0.73464 D71 2.78671 0.00001 0.00000 0.00078 0.00078 2.78749 D72 -1.25983 0.00001 0.00000 0.00179 0.00180 -1.25804 D73 -1.42114 0.00000 0.00000 0.00131 0.00131 -1.41983 D74 0.63212 0.00000 0.00000 0.00090 0.00090 0.63302 D75 2.86876 0.00001 0.00000 0.00191 0.00191 2.87068 D76 2.81209 0.00000 0.00000 0.00114 0.00114 2.81323 D77 -1.41784 0.00000 0.00000 0.00073 0.00073 -1.41711 D78 0.81881 0.00001 0.00000 0.00174 0.00174 0.82055 D79 2.35737 0.00000 0.00000 -0.00435 -0.00436 2.35302 D80 -1.85418 0.00000 0.00000 -0.00515 -0.00515 -1.85933 D81 0.17420 0.00001 0.00000 -0.00539 -0.00539 0.16880 D82 0.35761 0.00000 0.00000 -0.00372 -0.00372 0.35389 D83 2.42924 0.00000 0.00000 -0.00452 -0.00452 2.42472 D84 -1.82556 0.00001 0.00000 -0.00476 -0.00476 -1.83033 D85 -1.67685 0.00000 0.00000 -0.00333 -0.00334 -1.68019 D86 0.39477 0.00000 0.00000 -0.00413 -0.00413 0.39064 D87 2.42316 0.00001 0.00000 -0.00437 -0.00437 2.41878 D88 1.12272 -0.00001 0.00000 -0.00061 -0.00061 1.12211 D89 -1.95241 -0.00001 0.00000 0.00058 0.00058 -1.95183 D90 -1.02552 0.00000 0.00000 -0.00151 -0.00152 -1.02703 D91 2.18254 0.00000 0.00000 -0.00033 -0.00033 2.18221 D92 -3.12594 0.00000 0.00000 -0.00069 -0.00069 -3.12663 D93 0.08211 0.00000 0.00000 0.00050 0.00050 0.08261 D94 3.07959 0.00005 0.00000 0.00129 0.00129 3.08088 D95 -0.12871 0.00001 0.00000 0.00006 0.00006 -0.12864 D96 -0.12221 0.00004 0.00000 0.00022 0.00022 -0.12198 D97 2.95268 0.00001 0.00000 -0.00100 -0.00100 2.95168 D98 -3.07946 0.00006 0.00000 -0.00114 -0.00114 -3.08060 D99 0.13096 0.00004 0.00000 -0.00157 -0.00157 0.12938 D100 0.12235 0.00006 0.00000 -0.00006 -0.00006 0.12229 D101 -2.95042 0.00004 0.00000 -0.00049 -0.00049 -2.95091 D102 -0.72972 -0.00003 0.00000 -0.00081 -0.00081 -0.73053 D103 2.50599 -0.00003 0.00000 0.00031 0.00031 2.50629 D104 2.47638 0.00000 0.00000 0.00037 0.00037 2.47675 D105 -0.57109 0.00000 0.00000 0.00149 0.00149 -0.56960 D106 0.72857 0.00008 0.00000 0.00077 0.00077 0.72935 D107 -2.50662 0.00005 0.00000 -0.00069 -0.00068 -2.50730 D108 -2.47962 0.00010 0.00000 0.00121 0.00121 -2.47841 D109 0.56838 0.00008 0.00000 -0.00025 -0.00025 0.56813 D110 -2.92306 -0.00007 0.00000 -0.00453 -0.00453 -2.92759 D111 1.24946 0.00010 0.00000 0.00047 0.00047 1.24993 D112 0.12388 -0.00007 0.00000 -0.00566 -0.00565 0.11823 D113 -1.98678 0.00010 0.00000 -0.00065 -0.00066 -1.98744 D114 2.92337 0.00005 0.00000 0.00507 0.00507 2.92845 D115 -1.24913 -0.00006 0.00000 -0.00023 -0.00023 -1.24936 D116 -0.12411 0.00008 0.00000 0.00654 0.00654 -0.11757 D117 1.98657 -0.00004 0.00000 0.00124 0.00123 1.98780 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.025467 0.001800 NO RMS Displacement 0.005759 0.001200 NO Predicted change in Energy=-2.674427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 21:54:35 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565752 2.003249 1.863718 2 1 0 -1.224103 1.116940 2.073744 3 1 0 -0.970176 2.883472 2.436192 4 6 0 -0.469555 2.140531 0.352118 5 1 0 -0.552586 3.241382 0.149926 6 1 0 -1.317398 1.636295 -0.183258 7 6 0 0.908810 1.722592 -0.131687 8 1 0 1.233968 0.809290 0.434000 9 1 0 0.873019 1.463092 -1.222046 10 6 0 1.916946 2.823218 0.150761 11 1 0 1.804634 3.132474 1.226253 12 1 0 1.668515 3.728874 -0.462904 13 6 0 3.357835 2.423880 -0.118825 14 1 0 3.569716 2.650144 -1.196667 15 1 0 3.503798 1.318687 0.007585 16 6 0 4.372363 3.168695 0.749115 17 1 0 5.290953 3.352684 0.132818 18 1 0 3.973063 4.183223 1.013307 19 6 0 4.797284 2.396558 1.992866 20 1 0 3.945381 1.751381 2.343532 21 1 0 5.633197 1.705328 1.706872 22 6 0 5.258140 3.265064 3.155649 23 1 0 6.133743 3.900185 2.858379 24 1 0 4.418043 3.961566 3.417823 25 6 0 5.615119 2.419280 4.375940 26 1 0 6.183274 1.533721 3.985844 27 1 0 6.282032 2.942812 5.111666 28 6 0 4.362539 1.845465 5.028297 29 1 0 4.491527 0.757952 5.283126 30 1 0 4.164351 2.398547 5.986687 31 6 0 3.255828 2.133972 4.083555 32 6 0 3.178670 1.591064 2.801212 33 6 0 2.226837 3.035541 4.355658 34 6 0 1.970343 1.929200 2.042096 35 1 0 3.964409 1.014245 2.350597 36 6 0 1.179675 3.128582 3.333355 37 1 0 2.210236 3.677678 5.216202 38 6 0 0.667784 1.929808 2.688021 39 1 0 2.042902 2.091561 0.979788 40 1 0 0.728467 4.084248 3.125613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123868 0.000000 3 H 1.125201 1.821121 0.000000 4 C 1.520867 2.140345 2.268468 0.000000 5 H 2.114292 2.943682 2.351488 1.122341 0.000000 6 H 2.211276 2.317864 2.921906 1.122372 1.808937 7 C 2.496947 3.127309 3.387068 1.519417 2.126430 8 H 2.590102 2.970778 3.628947 2.163538 3.031097 9 H 3.447285 3.921731 4.335615 2.177021 2.660258 10 C 3.125758 4.058994 3.682702 2.490380 2.504685 11 H 2.701896 3.735487 3.037355 2.630589 2.593613 12 H 3.658265 4.650163 4.010256 2.785397 2.355100 13 C 4.416101 5.244960 5.046882 3.866650 4.003988 14 H 5.185222 6.002250 5.819169 4.355932 4.376785 15 H 4.524942 5.163600 5.325704 4.072059 4.491243 16 C 5.194765 6.106126 5.609840 4.965772 4.961797 17 H 6.254438 7.156236 6.687857 5.890744 5.844624 18 H 5.106499 6.126757 5.305617 4.934229 4.702551 19 C 5.378990 6.156385 5.804931 5.522427 5.721124 20 H 4.543565 5.215254 5.045089 4.858891 5.221467 21 H 6.208086 6.892269 6.747183 6.266446 6.561056 22 C 6.097457 6.914075 6.281333 6.475403 6.542130 23 H 7.033559 7.905694 7.188714 7.278823 7.244082 24 H 5.575703 6.460051 5.582006 6.050068 5.992075 25 C 6.684871 7.332882 6.880712 7.300143 7.521677 26 H 7.090362 7.661532 7.442789 7.604756 7.937392 27 H 7.637021 8.300894 7.730214 8.299450 8.451036 28 C 5.858968 6.361659 6.019495 6.730739 7.064385 29 H 6.230505 6.564864 6.515602 7.130126 7.613162 30 H 6.287210 6.781526 6.261353 7.299865 7.551665 31 C 4.421453 5.014328 4.597246 5.272774 5.586037 32 C 3.881944 4.487585 4.360789 4.428264 4.865710 33 C 3.882518 4.560390 3.732073 4.909165 5.045369 34 C 2.543439 3.296249 3.116504 2.975532 3.415743 35 H 4.662354 5.196908 5.277449 4.992241 5.496029 36 C 2.544155 3.378088 2.342401 3.547391 3.625972 37 H 4.663579 5.312919 4.298167 5.762241 5.787115 38 C 1.485423 2.148797 1.912016 2.606604 3.106679 39 H 2.755760 3.580496 3.439023 2.590137 2.957587 40 H 2.756437 3.704576 2.191474 3.592433 3.347572 6 7 8 9 10 6 H 0.000000 7 C 2.228477 0.000000 8 H 2.752166 1.122432 0.000000 9 H 2.430433 1.121385 1.816654 0.000000 10 C 3.461407 1.519043 2.145365 2.196435 0.000000 11 H 3.737962 2.152735 2.520021 3.106270 1.124694 12 H 3.656879 2.170719 3.085002 2.518507 1.121836 13 C 4.741544 2.547487 2.724578 2.883491 1.519312 14 H 5.093012 3.012466 3.391686 2.946508 2.139431 15 H 4.835414 2.629924 2.365046 2.907550 2.191395 16 C 5.965815 3.855285 3.938986 4.363481 2.550775 17 H 6.834925 4.682984 4.797780 4.992430 3.415345 18 H 5.992294 4.093332 4.384252 4.691075 2.611746 19 C 6.534742 4.481985 4.200798 5.158185 3.445539 20 H 5.839072 3.917691 3.447551 4.715492 3.173583 21 H 7.203342 5.069560 4.666509 5.594331 4.181110 22 C 7.552409 5.665904 5.443542 6.452953 4.515324 23 H 8.360398 6.401744 6.280051 7.089746 5.125664 24 H 7.160304 5.470534 5.383156 6.351216 4.269076 25 C 8.334215 6.553886 6.109455 7.398598 5.629545 26 H 8.582076 6.694006 6.134821 7.438140 5.879815 27 H 9.353852 7.606130 7.205236 8.459486 6.608998 28 C 7.711404 6.210377 5.654129 7.168664 5.543219 29 H 8.024740 6.564038 5.841947 7.477171 6.102045 30 H 8.288476 6.963474 6.476513 7.979585 6.268110 31 C 6.274375 4.842107 4.377436 5.854679 4.211239 32 C 5.396641 3.710992 3.161760 4.638859 3.183558 33 C 5.926319 4.857705 4.617508 5.951152 4.221643 34 C 3.980859 2.427937 2.093423 3.475055 2.092670 35 H 5.891083 4.000022 3.342253 4.745728 3.507672 36 C 4.563865 3.749226 3.713263 4.859997 3.281115 37 H 6.765029 5.840890 5.661290 6.938558 5.145368 38 C 3.503047 2.837567 2.580064 3.943167 2.965851 39 H 3.584908 1.630240 1.611359 2.571318 1.112867 40 H 4.596376 4.027400 4.269153 5.078730 3.442735 11 12 13 14 15 11 H 0.000000 12 H 1.796517 0.000000 13 C 2.173424 2.162221 0.000000 14 H 3.036231 2.305782 1.121531 0.000000 15 H 2.768056 3.065717 1.121934 1.796481 0.000000 16 C 2.611935 3.015557 1.528835 2.167765 2.174120 17 H 3.660399 3.690320 2.159386 2.285552 2.710488 18 H 2.418988 2.774270 2.180715 2.719744 3.072011 19 C 3.175724 4.194647 2.555778 3.427003 2.603123 20 H 2.781821 4.119548 2.619287 3.671771 2.416374 21 H 4.114078 4.951906 3.004457 3.685264 2.751619 22 C 3.958137 5.118051 3.878264 4.708668 4.095900 23 H 4.689819 5.567632 4.329998 4.957845 4.659159 24 H 3.510025 4.761731 3.999550 4.871653 4.410257 25 C 4.994894 6.380057 5.029738 5.940616 4.975088 26 H 5.416996 6.707690 5.061996 5.910627 4.801289 27 H 5.931231 7.278617 6.014837 6.872945 6.033905 28 C 4.759706 6.399865 5.276065 6.326630 5.120789 29 H 5.414422 7.057806 5.765557 6.813063 5.396421 30 H 5.363641 7.042456 6.158603 7.212314 6.111636 31 C 3.356656 5.072826 4.213603 5.314668 4.164097 32 C 2.597001 4.183928 3.041759 4.154227 2.825641 33 C 3.159244 4.900099 4.655565 5.725397 4.846025 34 C 1.463190 3.099185 2.615229 3.683387 2.619818 35 H 3.227332 4.533886 2.907413 3.926197 2.407187 36 C 2.197832 3.874389 4.142286 5.144151 4.442748 37 H 4.047401 5.705114 5.599242 6.635428 5.862408 38 C 2.208075 3.763831 3.919038 4.902131 3.949833 39 H 1.095909 2.214118 1.745404 2.716640 1.917480 40 H 2.381507 3.726585 4.494082 5.367630 5.007283 16 17 18 19 20 16 C 0.000000 17 H 1.121376 0.000000 18 H 1.121831 1.789383 0.000000 19 C 1.524358 2.148875 2.197965 0.000000 20 H 2.175604 3.043352 2.772024 1.124704 0.000000 21 H 2.156025 2.304031 3.062196 1.121759 1.804489 22 C 2.566182 3.024279 2.661591 1.522745 2.161968 23 H 2.843682 2.904950 2.855335 2.190006 3.109880 24 H 2.784372 3.453110 2.455369 2.150250 2.502484 25 C 3.906395 4.356651 4.137045 2.519605 2.713816 26 H 4.053265 4.353237 4.554215 2.576319 2.784373 27 H 4.767568 5.093050 4.864823 3.497111 3.813399 28 C 4.479110 5.205706 4.662290 3.115534 2.718610 29 H 5.136451 5.822146 5.498421 3.688404 3.150617 30 H 5.297977 6.037168 5.287360 4.043664 3.706664 31 C 3.665486 4.608179 3.760356 2.610750 1.910377 32 C 2.850425 3.832150 3.247608 1.980443 0.907204 33 C 4.198590 5.227023 3.941801 3.549406 2.941277 34 C 2.996305 4.086331 3.185893 2.865736 2.005807 35 H 2.715294 3.485191 3.439599 1.653010 0.737415 36 C 4.107695 5.215004 3.781257 3.926813 3.244312 37 H 4.988860 5.952919 4.585572 4.327122 3.869572 38 C 4.360974 5.470588 4.336751 4.213534 3.300477 39 H 2.576784 3.585753 2.846348 2.950588 2.365364 40 H 4.445667 5.505297 3.872859 4.548262 4.049994 21 22 23 24 25 21 H 0.000000 22 C 2.161573 0.000000 23 H 2.528619 1.121797 0.000000 24 H 3.081325 1.122325 1.805650 0.000000 25 C 2.762966 1.527054 2.182898 2.174770 0.000000 26 H 2.350691 2.131349 2.621790 3.055016 1.122137 27 H 3.680350 2.231189 2.452724 2.716877 1.122565 28 C 3.558943 2.514791 3.473843 2.659810 1.524398 29 H 3.871759 3.376309 4.295334 3.707815 2.201239 30 H 4.577650 3.156264 3.989954 3.017690 2.167870 31 C 3.388841 2.479844 3.592068 2.265842 2.394398 32 C 2.689859 2.692971 3.750702 2.745092 3.016951 33 C 4.515399 3.268256 4.272396 2.557037 3.443928 34 C 3.684969 3.719427 4.678140 3.466175 4.355616 35 H 1.917506 2.718093 3.645888 3.167247 2.966644 36 C 4.950248 4.084615 5.036244 3.344850 4.611209 37 H 5.284149 3.702141 4.582876 2.861673 3.725967 38 C 5.066396 4.803431 5.812754 4.327250 5.250216 39 H 3.683483 4.055765 4.851309 3.883584 4.939836 40 H 5.632803 4.603248 5.415006 3.703161 5.311760 26 27 28 29 30 26 H 0.000000 27 H 1.806313 0.000000 28 C 2.121078 2.212594 0.000000 29 H 2.268648 2.830003 1.124393 0.000000 30 H 2.971085 2.355092 1.124139 1.814826 0.000000 31 C 2.989948 3.296838 1.483436 2.204394 2.125400 32 C 3.230215 4.098326 2.534990 2.928748 3.430867 33 C 4.248014 4.126106 2.535733 3.343117 2.611509 34 C 4.656538 5.388908 3.827141 4.269949 4.538034 35 H 2.804862 4.088306 2.831874 2.990529 3.895821 36 C 5.292006 5.406565 3.827510 4.515513 4.059731 37 H 4.679249 4.138898 2.832793 3.705883 2.459347 38 C 5.679953 6.198388 4.374382 4.767476 4.829793 39 H 5.146867 5.980574 4.672441 5.127669 5.446451 40 H 6.082771 6.007442 4.673203 5.466235 4.778350 31 32 33 34 35 31 C 0.000000 32 C 1.394670 0.000000 33 C 1.394880 2.325683 0.000000 34 C 2.421148 1.466509 2.577275 0.000000 35 H 2.181517 1.073853 3.335425 2.215540 0.000000 36 C 2.421252 2.577425 1.466393 1.931585 3.631938 37 H 2.181555 3.335266 1.073849 3.631759 4.287504 38 C 2.947401 2.536160 2.536593 1.453918 3.438000 39 H 3.332620 2.204098 3.510189 1.077091 2.594593 40 H 3.332984 3.510655 2.204066 2.713023 4.527349 36 37 38 39 40 36 C 0.000000 37 H 2.215553 0.000000 38 C 1.454492 3.438882 0.000000 39 H 2.712904 4.526696 2.198902 0.000000 40 H 1.077053 2.594513 2.199269 3.209845 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): 0.9761646 0.4546194 0.3436682 Leave Link 202 at Tue Nov 17 21:54:36 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 Tue Nov 17 21:54:36 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= 580.593265289 ECS= 7.189081467 EG= 0.826165296 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.608512052 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.0483635608 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 21:54:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 21:54:36 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:54:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 21:54:37 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=918439. IEnd= 101405 IEndB= 101405 NGot= 104857600 MDV= 104763620 LenX= 104763620 LenY= 104755435 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.802303381628349 DIIS: error= 7.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.802303381628349 IErMin= 1 ErrMin= 7.76D-04 ErrMax= 7.76D-04 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.43D-04 MaxDP=1.61D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.802145858537074 Delta-E= -0.000157523091 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.802145858537074 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 6.96D-06 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.557D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.555D+00 0.155D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.16D-03 DE=-1.58D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.802106697637669 Delta-E= -0.000039160899 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.802106697637669 IErMin= 3 ErrMin= 5.64D-05 ErrMax= 5.64D-05 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 6.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D+00-0.770D+00 0.154D+01 Coeff: 0.232D+00-0.770D+00 0.154D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.19D-05 MaxDP=4.57D-04 DE=-3.92D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.802103970446979 Delta-E= -0.000002727191 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.802103970446979 IErMin= 4 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 3.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.563D+00-0.130D+01 0.190D+01 Coeff: -0.164D+00 0.563D+00-0.130D+01 0.190D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.98D-04 DE=-2.73D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.802103492286733 Delta-E= -0.000000478160 Rises=F Damp=F DIIS: error= 9.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.802103492286733 IErMin= 5 ErrMin= 9.29D-06 ErrMax= 9.29D-06 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-01-0.206D+00 0.513D+00-0.109D+01 0.173D+01 Coeff: 0.593D-01-0.206D+00 0.513D+00-0.109D+01 0.173D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.49D-04 DE=-4.78D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.802103384171232 Delta-E= -0.000000108116 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.802103384171232 IErMin= 6 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 6.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.415D-01 0.824D-01-0.142D-01-0.603D+00 0.156D+01 Coeff: 0.125D-01-0.415D-01 0.824D-01-0.142D-01-0.603D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.30D-06 MaxDP=6.89D-05 DE=-1.08D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.802103358352952 Delta-E= -0.000000025818 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.802103358352952 IErMin= 7 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-02 0.248D-01-0.565D-01 0.822D-01 0.607D-01-0.683D+00 Coeff-Com: 0.158D+01 Coeff: -0.729D-02 0.248D-01-0.565D-01 0.822D-01 0.607D-01-0.683D+00 Coeff: 0.158D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=2.39D-05 DE=-2.58D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.802103351896221 Delta-E= -0.000000006457 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.802103351896221 IErMin= 8 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-02-0.139D-01 0.319D-01-0.560D-01 0.590D-01 0.726D-01 Coeff-Com: -0.693D+00 0.160D+01 Coeff: 0.413D-02-0.139D-01 0.319D-01-0.560D-01 0.590D-01 0.726D-01 Coeff: -0.693D+00 0.160D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.87D-05 DE=-6.46D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.802103349042568 Delta-E= -0.000000002854 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.802103349042568 IErMin= 9 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 7.12D-11 BMatP= 1.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.643D-02 0.150D-01-0.272D-01 0.372D-01-0.162D-01 Coeff-Com: 0.148D-01-0.576D+00 0.156D+01 Coeff: 0.187D-02-0.643D-02 0.150D-01-0.272D-01 0.372D-01-0.162D-01 Coeff: 0.148D-01-0.576D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.69D-05 DE=-2.85D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.802103347162756 Delta-E= -0.000000001880 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.802103347162756 IErMin=10 ErrMin= 8.97D-07 ErrMax= 8.97D-07 EMaxC= 1.00D-01 BMatC= 5.08D-11 BMatP= 7.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-02-0.553D-02 0.131D-01-0.251D-01 0.370D-01-0.358D-01 Coeff-Com: 0.501D-01-0.207D+00-0.411D+00 0.158D+01 Coeff: 0.162D-02-0.553D-02 0.131D-01-0.251D-01 0.370D-01-0.358D-01 Coeff: 0.501D-01-0.207D+00-0.411D+00 0.158D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.14D-06 MaxDP=1.83D-05 DE=-1.88D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.802103345573300 Delta-E= -0.000000001589 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.802103345573300 IErMin=11 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 5.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.705D-02 0.162D-01-0.280D-01 0.338D-01-0.217D-01 Coeff-Com: 0.553D-02 0.228D-01-0.303D+00-0.196D+00 0.148D+01 Coeff: 0.207D-02-0.705D-02 0.162D-01-0.280D-01 0.338D-01-0.217D-01 Coeff: 0.553D-02 0.228D-01-0.303D+00-0.196D+00 0.148D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.73D-05 DE=-1.59D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.802103344397551 Delta-E= -0.000000001176 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.802103344397551 IErMin=12 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 3.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.589D-02 0.132D-01-0.226D-01 0.292D-01-0.249D-01 Coeff-Com: 0.274D-02 0.864D-01-0.505D-01-0.564D+00 0.744D-01 0.146D+01 Coeff: 0.176D-02-0.589D-02 0.132D-01-0.226D-01 0.292D-01-0.249D-01 Coeff: 0.274D-02 0.864D-01-0.505D-01-0.564D+00 0.744D-01 0.146D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=1.88D-05 DE=-1.18D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.802103343493172 Delta-E= -0.000000000904 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.802103343493172 IErMin=13 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.576D-02 0.127D-01-0.212D-01 0.248D-01-0.172D-01 Coeff-Com: -0.150D-01 0.551D-01 0.320D-01-0.847D-01-0.423D+00 0.272D+00 Coeff-Com: 0.117D+01 Coeff: 0.173D-02-0.576D-02 0.127D-01-0.212D-01 0.248D-01-0.172D-01 Coeff: -0.150D-01 0.551D-01 0.320D-01-0.847D-01-0.423D+00 0.272D+00 Coeff: 0.117D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=1.16D-05 DE=-9.04D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.802103343098906 Delta-E= -0.000000000394 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.802103343098906 IErMin=14 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 1.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D-03-0.185D-02 0.418D-02-0.704D-02 0.932D-02-0.604D-02 Coeff-Com: -0.125D-01 0.432D-01-0.991D-02-0.535D-01-0.396D-01-0.385D+00 Coeff-Com: 0.614D-01 0.140D+01 Coeff: 0.549D-03-0.185D-02 0.418D-02-0.704D-02 0.932D-02-0.604D-02 Coeff: -0.125D-01 0.432D-01-0.991D-02-0.535D-01-0.396D-01-0.385D+00 Coeff: 0.614D-01 0.140D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=9.26D-07 MaxDP=1.49D-05 DE=-3.94D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.802103342842884 Delta-E= -0.000000000256 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.802103342842884 IErMin=15 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 6.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.832D-03-0.281D-02 0.636D-02-0.110D-01 0.143D-01-0.952D-02 Coeff-Com: -0.167D-01 0.411D-01 0.127D-01-0.288D-01-0.480D-01-0.139D+00 Coeff-Com: -0.217D+00 0.822D+00 0.576D+00 Coeff: 0.832D-03-0.281D-02 0.636D-02-0.110D-01 0.143D-01-0.952D-02 Coeff: -0.167D-01 0.411D-01 0.127D-01-0.288D-01-0.480D-01-0.139D+00 Coeff: -0.217D+00 0.822D+00 0.576D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.07D-06 DE=-2.56D-10 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.802103342806845 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 6.25D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.802103342806845 IErMin=16 ErrMin= 6.25D-08 ErrMax= 6.25D-08 EMaxC= 1.00D-01 BMatC= 6.36D-13 BMatP= 6.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.501D-03-0.114D-02 0.197D-02-0.174D-02-0.115D-03 Coeff-Com: 0.701D-02-0.127D-01-0.121D-01 0.940D-02 0.105D-01 0.227D-01 Coeff-Com: 0.631D-02-0.336D+00-0.537D-01 0.136D+01 Coeff: -0.148D-03 0.501D-03-0.114D-02 0.197D-02-0.174D-02-0.115D-03 Coeff: 0.701D-02-0.127D-01-0.121D-01 0.940D-02 0.105D-01 0.227D-01 Coeff: 0.631D-02-0.336D+00-0.537D-01 0.136D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=4.95D-06 DE=-3.60D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.802103342786950 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= 0.802103342786950 IErMin=17 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 4.71D-13 BMatP= 6.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.729D-04 0.248D-03-0.576D-03 0.109D-02-0.110D-02-0.186D-03 Coeff-Com: 0.458D-02-0.895D-02-0.372D-02 0.896D-02 0.621D-02 0.426D-02 Coeff-Com: 0.102D-01-0.195D+00-0.136D+00 0.820D+00 0.490D+00 Coeff: -0.729D-04 0.248D-03-0.576D-03 0.109D-02-0.110D-02-0.186D-03 Coeff: 0.458D-02-0.895D-02-0.372D-02 0.896D-02 0.621D-02 0.426D-02 Coeff: 0.102D-01-0.195D+00-0.136D+00 0.820D+00 0.490D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=3.32D-07 DE=-1.99D-11 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.802103342783084 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.23D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.802103342783084 IErMin=18 ErrMin= 2.23D-08 ErrMax= 2.23D-08 EMaxC= 1.00D-01 BMatC= 3.55D-14 BMatP= 4.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.886D-04-0.302D-03 0.694D-03-0.123D-02 0.126D-02-0.562D-03 Coeff-Com: -0.322D-02 0.696D-02 0.223D-02-0.173D-02-0.233D-02-0.158D-02 Coeff-Com: -0.112D-01 0.806D-01 0.511D-01-0.490D+00-0.132D+00 0.150D+01 Coeff: 0.886D-04-0.302D-03 0.694D-03-0.123D-02 0.126D-02-0.562D-03 Coeff: -0.322D-02 0.696D-02 0.223D-02-0.173D-02-0.233D-02-0.158D-02 Coeff: -0.112D-01 0.806D-01 0.511D-01-0.490D+00-0.132D+00 0.150D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=6.62D-07 DE=-3.87D-12 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 3: E= 0.802103342783084 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.33D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= 0.802103342783084 IErMin=19 ErrMin= 6.33D-09 ErrMax= 6.33D-09 EMaxC= 1.00D-01 BMatC= 7.62D-15 BMatP= 3.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.09D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.43D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.45D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.47D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.498D-04-0.395D-03 0.215D-03 0.634D-03 0.106D-02 0.480D-03 Coeff-Com: -0.965D-03-0.284D-03-0.427D-02 0.241D-01 0.148D-01-0.136D+00 Coeff-Com: -0.643D-01 0.314D+00 0.852D+00 Coeff: 0.498D-04-0.395D-03 0.215D-03 0.634D-03 0.106D-02 0.480D-03 Coeff: -0.965D-03-0.284D-03-0.427D-02 0.241D-01 0.148D-01-0.136D+00 Coeff: -0.643D-01 0.314D+00 0.852D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=4.69D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 20 Pass 2 IDiag 1: RMSDP=3.30D-09 MaxDP=4.69D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.802103342783 A.U. after 20 cycles Convg = 0.3302D-08 -V/T = 1.0055 KE=-1.448530770393D+02 PE=-1.146041449155D+03 EE= 6.156482659764D+02 Leave Link 502 at Tue Nov 17 21:54:37 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 21:54:37 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 21:54:37 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 203.7884818055 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 21:54:37 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.732D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 21:54:38 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 21:54:38 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -230.907572800365 Leave Link 401 at Tue Nov 17 21:54:39 2009, MaxMem= 104857600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Tue Nov 17 21:54:40 2009, MaxMem= 104857600 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000012 CU -0.000013 UV -0.000014 TOTAL -230.570241 ITN= 1 MaxIt= 64 E= -230.5702018318 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702559955 DE=-5.42D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702615650 DE=-5.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702613423 DE= 2.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702597071 DE= 1.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702581328 DE= 1.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702568906 DE= 1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702559912 DE= 8.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702553642 DE= 6.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702549354 DE= 4.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702546449 DE= 2.90D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702544491 DE= 1.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702543172 DE= 1.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702542283 DE= 8.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702541683 DE= 6.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5702541277 DE= 4.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5702541002 DE= 2.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5702540815 DE= 1.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5702540687 DE= 1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5702540600 DE= 8.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5704559145 ( 4) 0.6299873 ( 1)-0.5968841 ( 6)-0.1757764 ( 3) 0.1733714 ( 2)-0.1581079 ( 20) 0.1437427 ( 13) 0.1164951 ( 47)-0.1065681 ( 9) 0.1064309 ( 31) 0.0988992 ( 64)-0.0757692 ( 24) 0.0756828 ( 5)-0.0752783 ( 37) 0.0714534 ( 22) 0.0707495 ( 36)-0.0597619 ( 58) 0.0581490 ( 21)-0.0558529 ( 137)-0.0554176 ( 7)-0.0546298 ( 17)-0.0523509 ( 113) 0.0523168 ( 30) 0.0488093 ( 71)-0.0483025 ( 70)-0.0468837 ( 69) 0.0468518 ( 101) 0.0461063 ( 43) 0.0444474 ( 106) 0.0404462 ( 41)-0.0383090 ( 76) 0.0372592 ( 73)-0.0363183 ( 23)-0.0351194 ( 19)-0.0339814 ( 45) 0.0312228 ( 67)-0.0297291 ( 26) 0.0288966 ( 57) 0.0279676 ( 78) 0.0271533 ( 105) 0.0261960 ( 99)-0.0254052 ( 42) 0.0250759 ( 33)-0.0246023 ( 48) 0.0240744 ( 62) 0.0235584 ( 32)-0.0230233 ( 107)-0.0228632 ( 28) 0.0224423 ( 38) 0.0216056 ( 39)-0.0215713 ( ( 2) EIGENVALUE -230.5702540540 ( 1) 0.6154828 ( 4) 0.6107368 ( 3)-0.1790398 ( 6)-0.1702302 ( 2) 0.1633639 ( 20) 0.1393064 ( 13)-0.1206709 ( 9)-0.1100339 ( 47)-0.1032346 ( 31)-0.1021317 ( 64) 0.0781995 ( 24) 0.0732762 ( 5)-0.0726318 ( 37) 0.0693170 ( 22) 0.0685166 ( 36) 0.0618236 ( 58) 0.0563744 ( 17) 0.0542124 ( 21)-0.0540549 ( 137)-0.0537269 ( 7)-0.0528868 ( 113) 0.0507228 ( 30)-0.0504660 ( 69)-0.0483547 ( 101)-0.0475369 ( 71)-0.0468500 ( 43)-0.0458558 ( 70)-0.0454588 ( 41) 0.0396024 ( 106) 0.0392258 ( 73) 0.0374184 ( 23) 0.0363368 ( 76) 0.0361178 ( 19)-0.0329143 ( 67) 0.0306877 ( 45) 0.0301601 ( 57)-0.0289016 ( 78)-0.0280384 ( 26) 0.0279707 ( 105)-0.0270583 ( 42)-0.0259738 ( 33) 0.0254019 ( 48)-0.0249076 ( 99)-0.0246173 ( 62)-0.0242847 ( 32)-0.0222805 ( 38)-0.0222698 ( 107)-0.0221454 ( 28) 0.0217849 ( 84) 0.0215905 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.192879D+01 2 0.614124D-02 0.142006D+01 3 -0.944470D-04 0.235878D+00 0.178567D+01 4 0.214543D-02 -0.102204D+01 0.132028D-01 0.637780D+00 5 0.469266D-01 0.113439D-01 -0.318493D+00 -0.149278D+00 0.145383D+00 6 0.143631D-05 -0.998472D-01 -0.227311D-02 0.108937D-02 -0.232817D-02 6 6 0.823179D-01 Density Matrix for State 1 1 2 3 4 5 1 0.192820D+01 2 -0.614128D-02 0.139345D+01 3 0.944525D-04 -0.235878D+00 0.178880D+01 4 -0.214543D-02 0.102204D+01 -0.132027D-01 0.661765D+00 5 -0.469267D-01 -0.113439D-01 0.318493D+00 0.149278D+00 0.144812D+00 6 -0.142470D-05 0.998472D-01 0.227312D-02 -0.108938D-02 0.232818D-02 6 6 0.829788D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192849D+01 2 -0.158233D-07 0.140675D+01 3 0.274234D-08 0.306236D-07 0.178724D+01 4 -0.237207D-08 0.783957D-07 0.186273D-07 0.649773D+00 5 -0.404365D-07 0.198977D-08 -0.166674D-07 0.217617D-07 0.145097D+00 6 0.580369D-08 -0.157345D-07 0.391582D-08 -0.225090D-08 0.642349D-08 6 6 0.826484D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 21:59:57 2009, MaxMem= 104857600 cpu: 316.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 21:59:57 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 21:59:58 2009, MaxMem= 104857600 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 40. State 2 State 1 Energy difference= -0.0002019 Derivative Coupling -0.0006452791 0.0002136282 -0.0007475241 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0001312085 -0.0000653827 0.0000907294 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0067893822 -0.0056668016 -0.0013837747 -0.0099793607 0.0068565853 -0.0094683865 -0.0114462540 0.0060969254 -0.0130283499 0.0183890153 -0.0499397626 -0.0072645958 0.0011756642 0.0045115305 -0.0027661987 -0.0146655795 0.0052165209 0.0540553807 0.0019162424 0.0042805734 -0.0036353348 0.0333148113 0.0427837739 -0.0219435177 -0.0014969520 -0.0132970436 -0.0037025600 -0.0099041343 -0.0009905470 0.0097941319 Unscaled Gradient Difference 0.0026262009 -0.0038994491 -0.0041712318 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0008242397 -0.0012723172 -0.0013719346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0427563196 -0.0638454988 -0.0690300119 0.0515611938 0.0134726628 0.1006032380 -0.0949652252 0.0535471928 -0.0261960285 -0.1274039562 0.0422369439 -0.0194739298 -0.0090808219 -0.0146907389 0.0042595087 0.0760295944 0.0382798626 0.1001150979 0.0109376950 0.0109719812 -0.0072377015 0.0426985701 -0.0707289697 -0.0717325128 0.0073589323 0.0037497271 -0.0040097918 -0.0033427428 -0.0078213969 -0.0017547018 Gradient of iOther State -0.0006145515 0.0016228177 0.0027593432 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0005049270 0.0006853252 0.0004968307 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0148756363 0.0357835755 0.0348498233 -0.0163428925 -0.0124902648 -0.0406494191 0.0559691229 -0.0312212000 0.0239968272 0.0459327012 0.0224815381 0.0157395095 0.0034008868 0.0032684614 0.0002938741 -0.0242709342 -0.0228160832 -0.0951493463 -0.0069413699 -0.0090068472 0.0066398374 -0.0495965299 -0.0025721757 0.0534453774 -0.0022936109 0.0096300551 0.0051363141 0.0101377413 0.0046347980 -0.0075589715 Gradient of iVec State. 0.0020116494 -0.0022766314 -0.0014118885 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0003193127 -0.0005869919 -0.0008751039 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0278806833 -0.0280619233 -0.0341801886 0.0352183013 0.0009823980 0.0599538189 -0.0389961023 0.0223259928 -0.0021992013 -0.0814712550 0.0647184820 -0.0037344204 -0.0056799350 -0.0114222775 0.0045533828 0.0517586602 0.0154637794 0.0049657516 0.0039963252 0.0019651340 -0.0005978641 -0.0068979597 -0.0733011453 -0.0182871354 0.0050653214 0.0133797821 0.0011265223 0.0067949985 -0.0031865989 -0.0093136733 The angle between DerCp and UGrDif has cos= 0.023 and it is: 1.548 rad or : 88.68 degrees. The length**2 of DerCp is:0.0106 and GrDif is:0.0846 But the length of DerCp is:0.1029 and GrDif is:0.2909 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1029) and UGrDif(L=0.2909) is 88.68 degs Angle of Force (L=0.1723) and UGrDif(L=0.2909) is 30.94 degs Angle of Force (L=0.1723) and DerCp (L=0.1029) is 119.62 degs Projected Gradient of iVec State. 0.0001031635 -0.0000842856 0.0000923508 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000078553 0.0000119466 -0.0000903621 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000109335 -0.0000624372 0.0001794641 0.0000655412 -0.0000490087 -0.0000163497 0.0000513857 0.0000009139 0.0000677157 -0.0000126180 -0.0000599526 0.0000362383 0.0000097631 0.0000306533 -0.0000235659 -0.0000332256 0.0002431704 -0.0000241672 0.0000141295 0.0000022676 -0.0000023220 -0.0001862336 -0.0000139812 -0.0002488696 -0.0000143743 -0.0000074593 0.0000017082 -0.0000163203 -0.0000118274 0.0000281594 Projected Ivec Gradient: RMS= 0.00005 MAX= 0.00025 Leave Link 1003 at Tue Nov 17 22:01:18 2009, MaxMem= 104857600 cpu: 80.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.081471255 RMS 0.015731002 Leave Link 716 at Tue Nov 17 22:01:18 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 22:01:19 2009, MaxMem= 104857600 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.445221688 ECS= 2.211407894 EG= 0.230234934 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.886864516 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 120.1712863507 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 22:01:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 22:01:21 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 22:01:22 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 22:01:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=882402. IEnd= 80177 IEndB= 80177 NGot= 104857600 MDV= 104792755 LenX= 104792755 LenY= 104791414 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 8. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= 0.213677960768180 DIIS: error= 6.63D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213677960768180 IErMin= 1 ErrMin= 6.63D-04 ErrMax= 6.63D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.70D-04 MaxDP=1.45D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213616250440978 Delta-E= -0.000061710327 Rises=F Damp=F DIIS: error= 2.89D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213616250440978 IErMin= 2 ErrMin= 2.89D-04 ErrMax= 2.89D-04 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03 Coeff-Com: -0.625D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.624D+00 0.162D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=1.23D-03 DE=-6.17D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213598682547811 Delta-E= -0.000017567893 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213598682547811 IErMin= 3 ErrMin= 5.64D-05 ErrMax= 5.64D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D+00-0.858D+00 0.158D+01 Coeff: 0.282D+00-0.858D+00 0.158D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.94D-05 MaxDP=3.38D-04 DE=-1.76D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213597693613593 Delta-E= -0.000000988934 Rises=F Damp=F DIIS: error= 8.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213597693613593 IErMin= 4 ErrMin= 8.97D-06 ErrMax= 8.97D-06 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D+00 0.462D+00-0.972D+00 0.166D+01 Coeff: -0.148D+00 0.462D+00-0.972D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=8.46D-05 DE=-9.89D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213597642568203 Delta-E= -0.000000051045 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213597642568203 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 3.58D-10 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-01-0.186D+00 0.404D+00-0.824D+00 0.155D+01 Coeff: 0.591D-01-0.186D+00 0.404D+00-0.824D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.03D-05 DE=-5.10D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213597638883115 Delta-E= -0.000000003685 Rises=F Damp=F DIIS: error= 9.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213597638883115 IErMin= 6 ErrMin= 9.44D-07 ErrMax= 9.44D-07 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 3.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-01 0.783D-01-0.171D+00 0.376D+00-0.101D+01 0.175D+01 Coeff: -0.249D-01 0.783D-01-0.171D+00 0.376D+00-0.101D+01 0.175D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.56D-05 DE=-3.69D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213597638323677 Delta-E= -0.000000000559 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213597638323677 IErMin= 7 ErrMin= 2.69D-07 ErrMax= 2.69D-07 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 4.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-02-0.186D-01 0.412D-01-0.974D-01 0.321D+00-0.802D+00 Coeff-Com: 0.155D+01 Coeff: 0.589D-02-0.186D-01 0.412D-01-0.974D-01 0.321D+00-0.802D+00 Coeff: 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=4.31D-06 DE=-5.59D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213597638283943 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213597638283943 IErMin= 8 ErrMin= 5.44D-08 ErrMax= 5.44D-08 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 3.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-02 0.400D-02-0.910D-02 0.243D-01-0.101D+00 0.321D+00 Coeff-Com: -0.895D+00 0.166D+01 Coeff: -0.126D-02 0.400D-02-0.910D-02 0.243D-01-0.101D+00 0.321D+00 Coeff: -0.895D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=8.65D-07 DE=-3.97D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213597638280845 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213597638280845 IErMin= 9 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 2.18D-14 BMatP= 2.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-03-0.172D-02 0.389D-02-0.102D-01 0.418D-01-0.135D+00 Coeff-Com: 0.394D+00-0.900D+00 0.161D+01 Coeff: 0.544D-03-0.172D-02 0.389D-02-0.102D-01 0.418D-01-0.135D+00 Coeff: 0.394D+00-0.900D+00 0.161D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=1.62D-07 DE=-3.10D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213597638280703 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.53D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213597638280703 IErMin=10 ErrMin= 8.53D-09 ErrMax= 8.53D-09 EMaxC= 1.00D-01 BMatC= 4.65D-15 BMatP= 2.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.495D-03-0.119D-02 0.384D-02-0.203D-01 0.763D-01 Coeff-Com: -0.248D+00 0.623D+00-0.137D+01 0.193D+01 Coeff: -0.155D-03 0.495D-03-0.119D-02 0.384D-02-0.203D-01 0.763D-01 Coeff: -0.248D+00 0.623D+00-0.137D+01 0.193D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.23D-07 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213597638280589 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.58D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213597638280589 IErMin=11 ErrMin= 6.58D-09 ErrMax= 6.58D-09 EMaxC= 1.00D-01 BMatC= 2.32D-15 BMatP= 4.65D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-03-0.873D-03 0.202D-02-0.563D-02 0.251D-01-0.871D-01 Coeff-Com: 0.271D+00-0.671D+00 0.152D+01-0.280D+01 0.275D+01 Coeff: 0.276D-03-0.873D-03 0.202D-02-0.563D-02 0.251D-01-0.871D-01 Coeff: 0.271D+00-0.671D+00 0.152D+01-0.280D+01 0.275D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=1.70D-07 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213597638280433 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.51D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213597638280433 IErMin=12 ErrMin= 4.51D-09 ErrMax= 4.51D-09 EMaxC= 1.00D-01 BMatC= 1.04D-15 BMatP= 2.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.327D-03-0.761D-03 0.225D-02-0.108D-01 0.390D-01 Coeff-Com: -0.124D+00 0.306D+00-0.718D+00 0.165D+01-0.282D+01 0.267D+01 Coeff: -0.103D-03 0.327D-03-0.761D-03 0.225D-02-0.108D-01 0.390D-01 Coeff: -0.124D+00 0.306D+00-0.718D+00 0.165D+01-0.282D+01 0.267D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=1.98D-07 DE=-1.56D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213597638280419 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.80D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.213597638280419 IErMin=13 ErrMin= 1.80D-09 ErrMax= 1.80D-09 EMaxC= 1.00D-01 BMatC= 2.28D-16 BMatP= 1.04D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04 0.554D-04-0.124D-03 0.315D-03-0.130D-02 0.431D-02 Coeff-Com: -0.119D-01 0.250D-01-0.340D-01-0.553D-01 0.475D+00-0.114D+01 Coeff-Com: 0.173D+01 Coeff: -0.174D-04 0.554D-04-0.124D-03 0.315D-03-0.130D-02 0.431D-02 Coeff: -0.119D-01 0.250D-01-0.340D-01-0.553D-01 0.475D+00-0.114D+01 Coeff: 0.173D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=9.05D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.213597638280447 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.41D-10 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= 0.213597638280419 IErMin=14 ErrMin= 5.41D-10 ErrMax= 5.41D-10 EMaxC= 1.00D-01 BMatC= 3.69D-17 BMatP= 2.28D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-05 0.108D-04-0.277D-04 0.962D-04-0.527D-03 0.181D-02 Coeff-Com: -0.488D-02 0.102D-01-0.180D-01 0.790D-02 0.306D-02 0.585D-01 Coeff-Com: -0.380D+00 0.132D+01 Coeff: -0.339D-05 0.108D-04-0.277D-04 0.962D-04-0.527D-03 0.181D-02 Coeff: -0.488D-02 0.102D-01-0.180D-01 0.790D-02 0.306D-02 0.585D-01 Coeff: -0.380D+00 0.132D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.20D-09 MaxDP=1.94D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=3.20D-09 MaxDP=1.94D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213597638280 A.U. after 15 cycles Convg = 0.3202D-08 -V/T = 1.0043 KE=-4.945127302365D+01 PE=-1.700109546538D+02 EE= 9.950453896505D+01 Leave Link 502 at Tue Nov 17 22:01:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 22:01:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213597638280 ONIOM: gridpoint 2 method: high system: model energy: -230.570254053981 ONIOM: gridpoint 3 method: low system: real energy: 0.802103342783 ONIOM: extrapolated energy = -229.981748349479 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=0.1029) and UGrDif(L=0.2918) is 88.67 degs Angle of Force (L=0.1727) and UGrDif(L=0.2918) is 30.87 degs Angle of Force (L=0.1727) and DerCp (L=0.1029) is 119.54 degs Conical Intersection: SCoef= 0.00138371 EDif= -0.00020186 (' Scaled Projected Gradient of iVec State. ') 0.0000772288 -0.0000648239 0.0000627435 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000064975 0.0000074002 -0.0000667521 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000709348 -0.0001462160 0.0000605805 0.0001348299 -0.0000304812 0.0001192892 -0.0000775622 0.0000736066 0.0000317048 -0.0001841053 -0.0000050593 0.0000095762 -0.0000024658 0.0000109862 -0.0000179286 0.0000689463 0.0002951754 0.0001136487 0.0000290079 0.0000172980 -0.0000122731 -0.0000975399 -0.0001324544 -0.0003229325 -0.0000044885 -0.0000029818 -0.0000038802 -0.0000212836 -0.0000224498 0.0000262237 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 22:01:22 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 -0.000077229 0.000064824 -0.000062744 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 -0.000006498 -0.000007400 0.000066752 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 -0.000070935 0.000146216 -0.000060581 32 6 -0.000134830 0.000030481 -0.000119289 33 6 0.000077562 -0.000073607 -0.000031705 34 6 0.000184105 0.000005059 -0.000009576 35 1 0.000002466 -0.000010986 0.000017929 36 6 -0.000068946 -0.000295175 -0.000113649 37 1 -0.000029008 -0.000017298 0.000012273 38 6 0.000097540 0.000132454 0.000322932 39 1 0.000004488 0.000002982 0.000003880 40 1 0.000021284 0.000022450 -0.000026224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322932 RMS 0.000055385 Leave Link 716 at Tue Nov 17 22:01:22 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295628 RMS 0.000027876 Search for a local minimum. Step number 31 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 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- 0.00121 0.00488 0.00519 0.00523 0.00542 Eigenvalues --- 0.00782 0.00871 0.01073 0.01274 0.01531 Eigenvalues --- 0.01711 0.01837 0.01989 0.02050 0.02126 Eigenvalues --- 0.02608 0.02791 0.03019 0.03451 0.03530 Eigenvalues --- 0.03580 0.03605 0.03737 0.03911 0.04272 Eigenvalues --- 0.04583 0.04759 0.04938 0.04941 0.04962 Eigenvalues --- 0.05003 0.05109 0.05257 0.05498 0.06324 Eigenvalues --- 0.06866 0.07707 0.07951 0.08030 0.08131 Eigenvalues --- 0.08203 0.08326 0.08502 0.08580 0.08628 Eigenvalues --- 0.08650 0.08749 0.09794 0.10067 0.10541 Eigenvalues --- 0.12005 0.12169 0.12244 0.12335 0.12410 Eigenvalues --- 0.12472 0.12654 0.12977 0.14108 0.15835 Eigenvalues --- 0.15919 0.15994 0.16223 0.16319 0.17816 Eigenvalues --- 0.19842 0.19945 0.21640 0.21894 0.21914 Eigenvalues --- 0.21940 0.23347 0.23594 0.26768 0.29364 Eigenvalues --- 0.29910 0.30138 0.30202 0.30439 0.30591 Eigenvalues --- 0.30632 0.30674 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 0.34929 0.34957 Eigenvalues --- 0.36491 0.36494 0.36509 0.36646 0.40066 Eigenvalues --- 0.42337 0.46133 0.56724 0.998491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 83.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239961 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 R2 2.12632 0.00000 0.00000 0.00000 0.00000 2.12633 R3 2.87402 0.00000 0.00000 0.00007 0.00007 2.87409 R4 2.80704 0.00010 0.00000 0.00031 0.00031 2.80735 R5 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 R6 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R7 2.87128 0.00000 0.00000 -0.00005 -0.00004 2.87124 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 R10 2.87058 0.00000 0.00000 -0.00005 -0.00005 2.87052 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87108 0.00000 0.00000 -0.00004 -0.00004 2.87104 R14 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 R16 2.88908 0.00000 0.00000 -0.00003 -0.00002 2.88906 R17 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 R18 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R19 2.88062 0.00000 0.00000 -0.00003 -0.00003 2.88059 R20 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87757 0.00000 0.00000 -0.00003 -0.00003 2.87754 R23 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R24 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88571 0.00000 0.00000 -0.00001 -0.00001 2.88571 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88069 0.00000 0.00000 0.00005 0.00005 2.88074 R29 2.12480 0.00000 0.00000 0.00000 0.00000 2.12479 R30 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 R31 2.80329 0.00004 0.00000 0.00009 0.00009 2.80338 R32 2.63555 0.00003 0.00000 0.00012 0.00012 2.63566 R33 2.63594 -0.00014 0.00000 -0.00032 -0.00032 2.63562 R34 2.77130 -0.00015 0.00000 -0.00033 -0.00033 2.77097 R35 2.02929 0.00000 0.00000 -0.00001 -0.00001 2.02928 R36 2.77108 -0.00005 0.00000 -0.00011 -0.00011 2.77097 R37 2.02928 0.00000 0.00000 -0.00001 -0.00001 2.02927 R38 2.74751 0.00008 0.00000 0.00018 0.00018 2.74768 R39 2.03541 0.00000 0.00000 0.00001 0.00001 2.03542 R40 2.74859 -0.00030 0.00000 -0.00060 -0.00060 2.74800 R41 2.03533 0.00002 0.00000 0.00006 0.00006 2.03540 A1 1.88736 0.00000 0.00000 -0.00012 -0.00012 1.88724 A2 1.86918 0.00000 0.00000 -0.00024 -0.00024 1.86894 A3 1.92172 0.00000 0.00000 -0.00016 -0.00016 1.92156 A4 2.04631 0.00000 0.00000 0.00039 0.00039 2.04670 A5 1.62564 0.00000 0.00000 0.00029 0.00029 1.62594 A6 2.09842 0.00000 0.00000 -0.00012 -0.00012 2.09830 A7 1.83684 0.00000 0.00000 -0.00022 -0.00022 1.83662 A8 1.96683 0.00000 0.00000 0.00012 0.00013 1.96696 A9 1.92733 0.00000 0.00000 0.00016 0.00015 1.92748 A10 1.87427 0.00000 0.00000 -0.00007 -0.00007 1.87420 A11 1.85412 0.00000 0.00000 -0.00022 -0.00022 1.85390 A12 1.99305 0.00000 0.00000 0.00017 0.00017 1.99322 A13 1.90301 0.00000 0.00000 0.00007 0.00007 1.90308 A14 1.92229 0.00000 0.00000 -0.00005 -0.00005 1.92225 A15 1.92149 -0.00001 0.00000 -0.00015 -0.00015 1.92134 A16 1.88703 0.00000 0.00000 0.00008 0.00008 1.88711 A17 1.87925 0.00000 0.00000 0.00000 0.00000 1.87925 A18 1.94942 0.00000 0.00000 0.00006 0.00006 1.94948 A19 1.88679 0.00000 0.00000 -0.00004 -0.00004 1.88675 A20 1.91373 -0.00001 0.00000 0.00006 0.00006 1.91379 A21 1.98884 0.00002 0.00000 -0.00002 -0.00002 1.98882 A22 1.85354 0.00000 0.00000 -0.00004 -0.00004 1.85350 A23 1.91416 -0.00001 0.00000 0.00006 0.00006 1.91422 A24 1.90196 0.00000 0.00000 -0.00003 -0.00003 1.90194 A25 1.87200 0.00001 0.00000 -0.00002 -0.00002 1.87198 A26 1.94154 0.00001 0.00000 0.00001 0.00002 1.94156 A27 1.98292 -0.00002 0.00000 -0.00003 -0.00003 1.98289 A28 1.85713 0.00000 0.00000 -0.00001 -0.00001 1.85713 A29 1.89858 0.00000 0.00000 0.00009 0.00009 1.89867 A30 1.90669 0.00001 0.00000 -0.00004 -0.00004 1.90664 A31 1.88758 0.00000 0.00000 0.00004 0.00004 1.88763 A32 1.91567 -0.00001 0.00000 -0.00001 -0.00001 1.91566 A33 1.98386 0.00001 0.00000 -0.00005 -0.00005 1.98381 A34 1.84691 0.00000 0.00000 -0.00004 -0.00004 1.84686 A35 1.87883 0.00000 0.00000 0.00002 0.00002 1.87885 A36 1.94459 0.00000 0.00000 0.00003 0.00003 1.94463 A37 1.91115 0.00000 0.00000 -0.00002 -0.00002 1.91113 A38 1.88791 0.00000 0.00000 -0.00003 -0.00003 1.88788 A39 2.00259 -0.00001 0.00000 0.00006 0.00006 2.00265 A40 1.86549 0.00000 0.00000 0.00001 0.00001 1.86550 A41 1.89477 0.00000 0.00000 -0.00005 -0.00005 1.89472 A42 1.89717 0.00001 0.00000 0.00002 0.00002 1.89719 A43 1.93563 0.00000 0.00000 0.00011 0.00011 1.93574 A44 1.88157 -0.00001 0.00000 -0.00008 -0.00008 1.88148 A45 1.94449 0.00001 0.00000 -0.00011 -0.00011 1.94438 A46 1.87005 0.00000 0.00000 0.00001 0.00001 1.87005 A47 1.92077 0.00000 0.00000 0.00005 0.00005 1.92082 A48 1.90926 0.00000 0.00000 0.00002 0.00002 1.90928 A49 1.85215 0.00001 0.00000 -0.00021 -0.00021 1.85194 A50 1.98702 0.00000 0.00000 0.00023 0.00023 1.98725 A51 1.93733 -0.00001 0.00000 -0.00005 -0.00005 1.93728 A52 1.87034 0.00000 0.00000 -0.00006 -0.00006 1.87028 A53 1.84185 0.00000 0.00000 -0.00024 -0.00024 1.84161 A54 1.96410 0.00001 0.00000 0.00025 0.00025 1.96435 A55 1.94636 0.00000 0.00000 0.00002 0.00002 1.94638 A56 1.90129 0.00001 0.00000 -0.00005 -0.00004 1.90125 A57 1.84135 -0.00002 0.00000 0.00013 0.00013 1.84148 A58 1.87850 0.00000 0.00000 -0.00011 -0.00011 1.87839 A59 2.00207 0.00000 0.00000 0.00016 0.00017 2.00223 A60 1.89203 0.00001 0.00000 -0.00017 -0.00017 1.89186 A61 2.15452 0.00004 0.00000 0.00018 0.00018 2.15470 A62 2.15534 -0.00004 0.00000 -0.00013 -0.00012 2.15522 A63 1.97159 0.00001 0.00000 -0.00001 -0.00001 1.97158 A64 2.01725 -0.00003 0.00000 -0.00002 -0.00002 2.01724 A65 2.15849 0.00000 0.00000 -0.00004 -0.00004 2.15845 A66 2.10543 0.00003 0.00000 0.00008 0.00008 2.10550 A67 2.01729 0.00000 0.00000 -0.00019 -0.00019 2.01710 A68 2.15823 0.00001 0.00000 0.00026 0.00026 2.15849 A69 2.10563 -0.00001 0.00000 -0.00004 -0.00004 2.10559 A70 2.10401 -0.00004 0.00000 0.00034 0.00034 2.10434 A71 2.08263 0.00001 0.00000 -0.00011 -0.00011 2.08253 A72 2.09261 0.00002 0.00000 -0.00020 -0.00020 2.09241 A73 2.10406 0.00003 0.00000 0.00035 0.00035 2.10441 A74 2.08280 -0.00002 0.00000 -0.00023 -0.00023 2.08257 A75 2.09242 -0.00001 0.00000 -0.00014 -0.00014 2.09228 A76 2.09147 -0.00002 0.00000 -0.00072 -0.00072 2.09074 A77 2.09177 -0.00004 0.00000 -0.00118 -0.00118 2.09059 A78 1.45268 0.00001 0.00000 -0.00025 -0.00025 1.45243 D1 2.41057 0.00000 0.00000 -0.00253 -0.00253 2.40804 D2 0.37339 0.00000 0.00000 -0.00238 -0.00238 0.37102 D3 -1.87862 0.00000 0.00000 -0.00284 -0.00284 -1.88146 D4 0.28741 0.00000 0.00000 -0.00245 -0.00245 0.28496 D5 -1.74977 0.00000 0.00000 -0.00229 -0.00229 -1.75207 D6 2.28140 0.00000 0.00000 -0.00275 -0.00275 2.27864 D7 -1.66393 0.00000 0.00000 -0.00309 -0.00309 -1.66703 D8 2.58207 0.00000 0.00000 -0.00293 -0.00293 2.57914 D9 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0.00060 3.00056 D28 -1.20538 0.00000 0.00000 0.00057 0.00057 -1.20481 D29 3.06428 0.00000 0.00000 0.00060 0.00060 3.06488 D30 0.92733 0.00000 0.00000 0.00060 0.00060 0.92793 D31 3.00859 0.00000 0.00000 0.00044 0.00044 3.00903 D32 0.99507 0.00000 0.00000 0.00047 0.00047 0.99554 D33 -1.14188 0.00000 0.00000 0.00047 0.00047 -1.14141 D34 1.53919 0.00000 0.00000 0.00046 0.00046 1.53965 D35 -0.48506 0.00000 0.00000 0.00047 0.00047 -0.48458 D36 -2.64528 0.00000 0.00000 0.00054 0.00054 -2.64474 D37 -2.62641 0.00000 0.00000 0.00044 0.00044 -2.62597 D38 1.63252 0.00000 0.00000 0.00045 0.00045 1.63298 D39 -0.52770 0.00000 0.00000 0.00052 0.00052 -0.52718 D40 -0.60420 0.00000 0.00000 0.00042 0.00042 -0.60378 D41 -2.62845 0.00000 0.00000 0.00043 0.00043 -2.62802 D42 1.49451 0.00000 0.00000 0.00050 0.00050 1.49501 D43 -2.51739 0.00000 0.00000 0.00028 0.00028 -2.51711 D44 -0.51027 0.00000 0.00000 0.00025 0.00025 -0.51002 D45 1.68057 0.00000 0.00000 0.00026 0.00026 1.68083 D46 -0.43377 0.00000 0.00000 0.00030 0.00030 -0.43346 D47 1.57335 0.00000 0.00000 0.00027 0.00027 1.57363 D48 -2.51899 0.00000 0.00000 0.00028 0.00028 -2.51871 D49 1.58673 0.00000 0.00000 0.00032 0.00032 1.58705 D50 -2.68933 0.00000 0.00000 0.00029 0.00029 -2.68904 D51 -0.49849 0.00000 0.00000 0.00029 0.00029 -0.49820 D52 -0.54317 0.00000 0.00000 0.00050 0.00050 -0.54267 D53 1.48380 0.00001 0.00000 0.00049 0.00049 1.48429 D54 -2.67850 0.00001 0.00000 0.00054 0.00054 -2.67796 D55 -2.63337 0.00000 0.00000 0.00046 0.00046 -2.63291 D56 -0.60641 0.00000 0.00000 0.00045 0.00045 -0.60595 D57 1.51449 0.00000 0.00000 0.00050 0.00050 1.51498 D58 1.63220 0.00000 0.00000 0.00049 0.00049 1.63269 D59 -2.62402 0.00000 0.00000 0.00047 0.00047 -2.62354 D60 -0.50313 0.00001 0.00000 0.00052 0.00052 -0.50261 D61 -1.03283 0.00000 0.00000 0.00051 0.00051 -1.03232 D62 1.00935 0.00000 0.00000 0.00053 0.00053 1.00988 D63 3.10436 0.00000 0.00000 0.00044 0.00044 3.10480 D64 3.10619 0.00000 0.00000 0.00053 0.00053 3.10672 D65 -1.13481 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-1.83033 0.00001 0.00000 -0.00220 -0.00220 -1.83252 D85 -1.68019 0.00000 0.00000 -0.00181 -0.00181 -1.68200 D86 0.39064 0.00000 0.00000 -0.00196 -0.00196 0.38868 D87 2.41878 0.00001 0.00000 -0.00212 -0.00212 2.41667 D88 1.12211 0.00000 0.00000 -0.00002 -0.00002 1.12209 D89 -1.95183 -0.00002 0.00000 -0.00088 -0.00088 -1.95272 D90 -1.02703 0.00001 0.00000 -0.00024 -0.00024 -1.02728 D91 2.18221 -0.00001 0.00000 -0.00111 -0.00111 2.18110 D92 -3.12663 0.00001 0.00000 -0.00009 -0.00009 -3.12672 D93 0.08261 -0.00001 0.00000 -0.00095 -0.00095 0.08166 D94 3.08088 0.00001 0.00000 -0.00074 -0.00074 3.08014 D95 -0.12864 0.00001 0.00000 -0.00049 -0.00049 -0.12913 D96 -0.12198 0.00003 0.00000 0.00004 0.00004 -0.12194 D97 2.95168 0.00003 0.00000 0.00029 0.00029 2.95197 D98 -3.08060 0.00004 0.00000 0.00041 0.00041 -3.08019 D99 0.12938 0.00002 0.00000 -0.00017 -0.00017 0.12922 D100 0.12229 0.00002 0.00000 -0.00038 -0.00038 0.12191 D101 -2.95091 0.00000 0.00000 -0.00096 -0.00096 -2.95186 D102 -0.73053 0.00001 0.00000 0.00037 0.00037 -0.73016 D103 2.50629 0.00000 0.00000 0.00007 0.00007 2.50636 D104 2.47675 0.00001 0.00000 0.00013 0.00013 2.47688 D105 -0.56960 0.00000 0.00000 -0.00017 -0.00017 -0.56978 D106 0.72935 0.00003 0.00000 0.00081 0.00081 0.73015 D107 -2.50730 0.00002 0.00000 0.00064 0.00064 -2.50666 D108 -2.47841 0.00005 0.00000 0.00138 0.00138 -2.47704 D109 0.56813 0.00004 0.00000 0.00121 0.00121 0.56934 D110 -2.92759 -0.00003 0.00000 -0.00208 -0.00208 -2.92966 D111 1.24993 0.00002 0.00000 -0.00041 -0.00041 1.24952 D112 0.11823 -0.00002 0.00000 -0.00177 -0.00177 0.11646 D113 -1.98744 0.00003 0.00000 -0.00010 -0.00010 -1.98753 D114 2.92845 0.00000 0.00000 0.00097 0.00098 2.92942 D115 -1.24936 -0.00003 0.00000 -0.00026 -0.00026 -1.24962 D116 -0.11757 0.00001 0.00000 0.00114 0.00114 -0.11643 D117 1.98780 -0.00002 0.00000 -0.00009 -0.00009 1.98772 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010145 0.001800 NO RMS Displacement 0.002400 0.001200 NO Predicted change in Energy=-4.446914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Nov 17 22:01:24 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 -0.566028 2.005995 1.863571 2 1 0 -1.227129 1.122027 2.074814 3 1 0 -0.967955 2.888242 2.434691 4 6 0 -0.469067 2.140193 0.351705 5 1 0 -0.551477 3.240721 0.147502 6 1 0 -1.316949 1.635483 -0.183162 7 6 0 0.909364 1.721056 -0.130795 8 1 0 1.234162 0.808723 0.436662 9 1 0 0.873901 1.459673 -1.220714 10 6 0 1.917469 2.822054 0.150158 11 1 0 1.805070 3.132780 1.225217 12 1 0 1.669099 3.726896 -0.464731 13 6 0 3.358336 2.422338 -0.118848 14 1 0 3.570371 2.647580 -1.196874 15 1 0 3.504195 1.317250 0.008602 16 6 0 4.372761 3.167809 0.748627 17 1 0 5.291385 3.351475 0.132283 18 1 0 3.973381 4.182496 1.012085 19 6 0 4.797613 2.396512 1.992905 20 1 0 3.945871 1.751141 2.343607 21 1 0 5.633920 1.705511 1.707508 22 6 0 5.257660 3.265741 3.155444 23 1 0 6.132749 3.901562 2.858155 24 1 0 4.416899 3.961559 3.417306 25 6 0 5.615146 2.420491 4.375950 26 1 0 6.184992 1.535955 3.986001 27 1 0 6.280752 2.944838 5.112280 28 6 0 4.363016 1.844157 5.027011 29 1 0 4.492989 0.756254 5.279657 30 1 0 4.164326 2.395030 5.986569 31 6 0 3.255908 2.133830 4.083013 32 6 0 3.178874 1.593866 2.799353 33 6 0 2.225798 3.033043 4.357802 34 6 0 1.969767 1.931978 2.041808 35 1 0 3.965170 1.019136 2.347060 36 6 0 1.178367 3.127090 3.335947 37 1 0 2.208015 3.672585 5.220247 38 6 0 0.667327 1.929650 2.688177 39 1 0 2.041599 2.096929 0.979844 40 1 0 0.726186 4.082828 3.130489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123868 0.000000 3 H 1.125203 1.821044 0.000000 4 C 1.520905 2.140193 2.268765 0.000000 5 H 2.114155 2.942772 2.351368 1.122342 0.000000 6 H 2.211398 2.317361 2.923073 1.122372 1.808887 7 C 2.497093 3.128603 3.386498 1.519393 2.126237 8 H 2.590409 2.973156 3.628476 2.163567 3.030963 9 H 3.447416 3.922861 4.335347 2.176964 2.660047 10 C 3.125619 4.059913 3.680916 2.490203 2.504193 11 H 2.701712 3.736199 3.035176 2.630581 2.593537 12 H 3.657634 4.650029 4.007997 2.784950 2.354178 13 C 4.416329 5.246852 5.045238 3.866529 4.003415 14 H 5.185340 6.003938 5.817438 4.355755 4.375933 15 H 4.525704 5.166505 5.324852 4.072071 4.490824 16 C 5.194666 6.107600 5.607515 4.965566 4.961329 17 H 6.254356 7.157856 6.685432 5.890515 5.843931 18 H 5.105724 6.127085 5.302424 4.933806 4.701997 19 C 5.379394 6.158615 5.803339 5.522423 5.721098 20 H 4.544516 5.218043 5.044501 4.859086 5.221864 21 H 6.209187 6.895605 6.746288 6.266865 6.561221 22 C 6.096822 6.914894 6.278556 6.474814 6.541743 23 H 7.032495 7.906153 7.185133 7.277959 7.243150 24 H 5.573858 6.459124 5.578010 6.048798 5.991326 25 C 6.685115 7.334709 6.879280 7.300052 7.521953 26 H 7.092385 7.665736 7.443111 7.605900 7.938533 27 H 7.636356 8.301634 7.727641 8.298831 8.450794 28 C 5.859097 6.362913 6.019094 6.730167 7.064859 29 H 6.230983 6.566929 6.516220 7.128956 7.613030 30 H 6.287027 6.781604 6.260943 7.299655 7.553058 31 C 4.421477 5.015400 4.596425 5.272395 5.586558 32 C 3.881988 4.490039 4.359424 4.426842 4.864151 33 C 3.882049 4.559245 3.730868 4.910019 5.048070 34 C 2.543129 3.298069 3.114323 2.974511 3.414363 35 H 4.662554 5.200450 5.276075 4.990057 5.493049 36 C 2.543159 3.375966 2.340088 3.548761 3.629250 37 H 4.662629 5.310302 4.296661 5.763479 5.790858 38 C 1.485587 2.148822 1.912408 2.606688 3.107961 39 H 2.754808 3.582455 3.435138 2.588412 2.953827 40 H 2.754657 3.700843 2.186615 3.595011 3.352578 6 7 8 9 10 6 H 0.000000 7 C 2.228572 0.000000 8 H 2.752432 1.122432 0.000000 9 H 2.430483 1.121384 1.816705 0.000000 10 C 3.461287 1.519015 2.145343 2.196453 0.000000 11 H 3.737972 2.152678 2.519722 3.106275 1.124694 12 H 3.656470 2.170738 3.085031 2.518760 1.121836 13 C 4.741473 2.547431 2.724786 2.883270 1.519288 14 H 5.092921 3.012628 3.392301 2.946632 2.139398 15 H 4.835439 2.629760 2.365350 2.906879 2.191386 16 C 5.965656 3.855074 3.938707 4.363261 2.550720 17 H 6.834780 4.682903 4.797842 4.992362 3.415248 18 H 5.991951 4.093050 4.383694 4.691047 2.611607 19 C 6.534700 4.481609 4.200136 5.157570 3.445581 20 H 5.839111 3.917135 3.446441 4.714481 3.173718 21 H 7.203757 5.069618 4.666599 5.593987 4.181389 22 C 7.551788 5.665076 5.442173 6.452129 4.515028 23 H 8.359589 6.400951 6.278968 7.089109 5.125151 24 H 7.158981 5.469157 5.380932 6.350078 4.268475 25 C 8.334007 6.553193 6.108093 7.397649 5.629510 26 H 8.583178 6.694365 6.134932 7.437969 5.880433 27 H 9.353137 7.605214 7.203642 8.458520 6.608780 28 C 7.710476 6.208529 5.650942 7.166297 5.542623 29 H 8.023143 6.560961 5.837577 7.473113 6.100213 30 H 8.287754 6.962123 6.473306 7.977889 6.268525 31 C 6.273725 4.840747 4.374842 5.853030 4.210988 32 C 5.395327 3.708453 3.159219 4.635930 3.180852 33 C 5.926599 4.858169 4.615872 5.951718 4.224198 34 C 3.980063 2.426757 2.092680 3.473909 2.091246 35 H 5.889201 3.996299 3.339505 4.741205 3.502852 36 C 4.564605 3.750679 3.712653 4.861701 3.284595 37 H 6.765499 5.841969 5.659751 6.939943 5.149137 38 C 3.502639 2.837023 2.578197 3.942459 2.966611 39 H 3.584043 1.629956 1.614459 2.571394 1.108870 40 H 4.598280 4.030818 4.270188 5.082886 3.448344 11 12 13 14 15 11 H 0.000000 12 H 1.796493 0.000000 13 C 2.173448 2.162182 0.000000 14 H 3.036154 2.305600 1.121531 0.000000 15 H 2.768271 3.065618 1.121934 1.796477 0.000000 16 C 2.611781 3.015726 1.528822 2.167819 2.174077 17 H 3.660153 3.690301 2.159408 2.285611 2.710612 18 H 2.418449 2.774575 2.180698 2.719905 3.071929 19 C 3.175964 4.194937 2.555717 3.426930 2.602921 20 H 2.782580 4.119959 2.619043 3.671458 2.415696 21 H 4.114583 4.952214 3.004613 3.685263 2.751864 22 C 3.957755 5.118212 3.878111 4.708687 4.095591 23 H 4.688957 5.567427 4.329898 4.957974 4.659176 24 H 3.509099 4.761899 3.999268 4.871735 4.409610 25 C 4.995112 6.380452 5.029553 5.940458 4.974634 26 H 5.418071 6.708392 5.062158 5.910511 4.801480 27 H 5.930962 7.278874 6.014834 6.873132 6.033725 28 C 4.759965 6.400087 5.274802 6.325386 5.118557 29 H 5.413988 7.056703 5.762563 6.809831 5.392259 30 H 5.364777 7.044096 6.158448 7.212379 6.110112 31 C 3.357057 5.073243 4.213000 5.314135 4.162844 32 C 2.594899 4.181325 3.038827 4.151315 2.823232 33 C 3.162285 4.903893 4.657897 5.728078 4.847038 34 C 1.461462 3.097559 2.614768 3.682809 2.620360 35 H 3.223671 4.528805 2.901366 3.920097 2.402031 36 C 2.201810 3.878883 4.145425 5.147628 4.444797 37 H 4.051421 5.710722 5.602882 6.639735 5.864207 38 C 2.209578 3.764899 3.919651 4.902724 3.950060 39 H 1.090478 2.209603 1.745512 2.716332 1.921040 40 H 2.386764 3.733815 4.499293 5.373583 5.011180 16 17 18 19 20 16 C 0.000000 17 H 1.121375 0.000000 18 H 1.121831 1.789352 0.000000 19 C 1.524345 2.148879 2.197978 0.000000 20 H 2.175579 3.043260 2.772218 1.124704 0.000000 21 H 2.155989 2.303879 3.062100 1.121759 1.804497 22 C 2.566204 3.024564 2.661541 1.522727 2.161916 23 H 2.843600 2.905317 2.854780 2.190074 3.109905 24 H 2.784571 3.453737 2.455730 2.150170 2.502128 25 C 3.906338 4.356634 4.137106 2.519492 2.713840 26 H 4.053113 4.352676 4.554073 2.576395 2.785215 27 H 4.767768 5.093581 4.864911 3.497265 3.813415 28 C 4.478473 5.205020 4.662539 3.114445 2.717226 29 H 5.134227 5.819628 5.497390 3.685916 3.147941 30 H 5.298743 6.038022 5.289328 4.043564 3.705872 31 C 3.665325 4.608046 3.760638 2.610442 1.909983 32 C 2.847480 3.829511 3.244468 1.978614 0.905939 33 C 4.201638 5.230128 3.945771 3.551358 2.942602 34 C 2.995660 4.085879 3.184278 2.866164 2.007180 35 H 2.708858 3.479064 3.433521 1.647892 0.732267 36 C 4.110965 5.218307 3.785012 3.928924 3.246083 37 H 4.993627 5.957991 4.591857 4.330140 3.871324 38 C 4.361781 5.471388 4.337578 4.214335 3.301431 39 H 2.575764 3.585157 2.842957 2.951551 2.367630 40 H 4.450622 5.510459 3.878381 4.551293 4.052446 21 22 23 24 25 21 H 0.000000 22 C 2.161575 0.000000 23 H 2.528925 1.121798 0.000000 24 H 3.081282 1.122324 1.805655 0.000000 25 C 2.762632 1.527049 2.182931 2.174784 0.000000 26 H 2.350311 2.131181 2.621234 3.055016 1.122137 27 H 3.680597 2.231346 2.453224 2.716727 1.122565 28 C 3.557178 2.514767 3.474019 2.660347 1.524424 29 H 3.868212 3.375578 4.294817 3.707846 2.201274 30 H 4.576626 3.157339 3.991404 3.019755 2.167861 31 C 3.388425 2.479640 3.591848 2.265317 2.394575 32 C 2.689208 2.691341 3.748906 2.742361 3.017348 33 C 4.516824 3.269862 4.274054 2.558829 3.444304 34 C 3.686334 3.718783 4.677190 3.464051 4.356105 35 H 1.914383 2.715004 3.642526 3.163438 2.966920 36 C 4.952237 4.085637 5.037260 3.345302 4.611496 37 H 5.286354 3.705302 4.586442 2.865881 3.726810 38 C 5.067444 4.803605 5.812759 4.326612 5.250753 39 H 3.686118 4.054923 4.849975 3.880736 4.940492 40 H 5.635810 4.604617 5.416451 3.703827 5.311917 26 27 28 29 30 26 H 0.000000 27 H 1.806274 0.000000 28 C 2.120916 2.212799 0.000000 29 H 2.268117 2.830903 1.124391 0.000000 30 H 2.970417 2.354980 1.124140 1.814754 0.000000 31 C 2.991053 3.296484 1.483486 2.204550 2.125317 32 C 3.232372 4.098341 2.535211 2.929232 3.430936 33 C 4.249086 4.125490 2.535546 3.342715 2.611098 34 C 4.658846 5.388717 3.827112 4.269970 4.537802 35 H 2.807283 4.088605 2.832151 2.991292 3.895995 36 C 5.293446 5.405821 3.827219 4.515041 4.059268 37 H 4.680267 4.138654 2.832758 3.705351 2.458973 38 C 5.681898 6.198178 4.374422 4.767422 4.829592 39 H 5.149697 5.980501 4.672518 5.127876 5.446295 40 H 6.084161 6.006306 4.672790 5.465695 4.777725 31 32 33 34 35 31 C 0.000000 32 C 1.394732 0.000000 33 C 1.394711 2.325585 0.000000 34 C 2.421037 1.466334 2.577154 0.000000 35 H 2.181543 1.073846 3.335314 2.215422 0.000000 36 C 2.420919 2.576963 1.466337 1.931166 3.631479 37 H 2.181547 3.335321 1.073844 3.631659 4.287609 38 C 2.947542 2.536331 2.536523 1.454011 3.438192 39 H 3.332501 2.203878 3.510105 1.077096 2.594425 40 H 3.332474 3.510022 2.203901 2.712540 4.526697 36 37 38 39 40 36 C 0.000000 37 H 2.215474 0.000000 38 C 1.454176 3.438447 0.000000 39 H 2.712494 4.526743 2.198865 0.000000 40 H 1.077086 2.594456 2.198926 3.209265 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): 0.9759374 0.4547374 0.3436346 Leave Link 202 at Tue Nov 17 22:01:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Tue Nov 17 22:01:25 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= 580.615498373 ECS= 7.195138338 EG= 0.826286830 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 588.636923541 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 676.0767750493 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 22:01:25 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Tue Nov 17 22:01:25 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 22:01:25 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 22:01:25 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= 0.807467463679132 DIIS: error= 3.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.807467463679132 IErMin= 1 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 8.25D-06 BMatP= 8.25D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.34D-05 MaxDP=7.90D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.807436801230438 Delta-E= -0.000030662449 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.807436801230438 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 8.25D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.566D+00 0.157D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.565D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=4.68D-05 MaxDP=6.46D-04 DE=-3.07D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.807428932080029 Delta-E= -0.000007869150 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.807428932080029 IErMin= 3 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 1.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D+00-0.804D+00 0.156D+01 Coeff: 0.245D+00-0.804D+00 0.156D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.03D-04 DE=-7.87D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.807428374053302 Delta-E= -0.000000558027 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.807428374053302 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 7.13D-09 BMatP= 6.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D+00 0.612D+00-0.135D+01 0.192D+01 Coeff: -0.182D+00 0.612D+00-0.135D+01 0.192D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.18D-04 DE=-5.58D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.807428283603713 Delta-E= -0.000000090450 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.807428283603713 IErMin= 5 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 7.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-01-0.274D+00 0.638D+00-0.125D+01 0.181D+01 Coeff: 0.802D-01-0.274D+00 0.638D+00-0.125D+01 0.181D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=6.01D-05 DE=-9.04D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.807428259813946 Delta-E= -0.000000023790 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.807428259813946 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.617D-01-0.152D+00 0.385D+00-0.102D+01 0.174D+01 Coeff: -0.179D-01 0.617D-01-0.152D+00 0.385D+00-0.102D+01 0.174D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=2.98D-05 DE=-2.38D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.807428251515944 Delta-E= -0.000000008298 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.807428251515944 IErMin= 7 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.440D-01-0.992D-01 0.160D+00-0.113D+00-0.458D+00 Coeff-Com: 0.148D+01 Coeff: -0.130D-01 0.440D-01-0.992D-01 0.160D+00-0.113D+00-0.458D+00 Coeff: 0.148D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.34D-05 DE=-8.30D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.807428247606254 Delta-E= -0.000000003910 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.807428247606254 IErMin= 8 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 1.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.365D-03 0.118D-02-0.702D-02 0.399D-01-0.534D-01 Coeff-Com: -0.568D+00 0.159D+01 Coeff: 0.101D-03-0.365D-03 0.118D-02-0.702D-02 0.399D-01-0.534D-01 Coeff: -0.568D+00 0.159D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=2.16D-05 DE=-3.91D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.807428244829794 Delta-E= -0.000000002776 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.807428244829794 IErMin= 9 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 7.13D-11 BMatP= 9.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.141D-01-0.328D-01 0.636D-01-0.107D+00 0.185D+00 Coeff-Com: -0.410D+00-0.278D+00 0.157D+01 Coeff: -0.415D-02 0.141D-01-0.328D-01 0.636D-01-0.107D+00 0.185D+00 Coeff: -0.410D+00-0.278D+00 0.157D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=2.34D-05 DE=-2.78D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.807428242494893 Delta-E= -0.000000002335 Rises=F Damp=F DIIS: error= 8.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.807428242494893 IErMin=10 ErrMin= 8.14D-07 ErrMax= 8.14D-07 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 7.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-02 0.129D-01-0.295D-01 0.569D-01-0.105D+00 0.176D+00 Coeff-Com: -0.196D+00-0.285D+00 0.405D-01 0.133D+01 Coeff: -0.379D-02 0.129D-01-0.295D-01 0.569D-01-0.105D+00 0.176D+00 Coeff: -0.196D+00-0.285D+00 0.405D-01 0.133D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.11D-05 DE=-2.33D-09 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.807428240891795 Delta-E= -0.000000001603 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.807428240891795 IErMin=11 ErrMin= 5.69D-07 ErrMax= 5.69D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 5.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.837D-02-0.201D-01 0.400D-01-0.714D-01 0.965D-01 Coeff-Com: -0.188D-01-0.291D-01-0.548D+00 0.825D-01 0.146D+01 Coeff: -0.241D-02 0.837D-02-0.201D-01 0.400D-01-0.714D-01 0.965D-01 Coeff: -0.188D-01-0.291D-01-0.548D+00 0.825D-01 0.146D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.48D-06 MaxDP=2.39D-05 DE=-1.60D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.807428239668298 Delta-E= -0.000000001223 Rises=F Damp=F DIIS: error= 3.68D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.807428239668298 IErMin=12 ErrMin= 3.68D-07 ErrMax= 3.68D-07 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.102D-01-0.245D-01 0.499D-01-0.935D-01 0.116D+00 Coeff-Com: -0.504D-01 0.630D-01-0.147D+00-0.360D+00 0.473D+00 0.967D+00 Coeff: -0.296D-02 0.102D-01-0.245D-01 0.499D-01-0.935D-01 0.116D+00 Coeff: -0.504D-01 0.630D-01-0.147D+00-0.360D+00 0.473D+00 0.967D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.05D-05 DE=-1.22D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.807428239269484 Delta-E= -0.000000000399 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.807428239269484 IErMin=13 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 7.10D-12 BMatP= 2.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04 0.327D-03-0.853D-03 0.211D-02 0.733D-03-0.290D-02 Coeff-Com: -0.536D-03-0.283D-02 0.322D-02-0.424D-01-0.427D+00 0.125D-01 Coeff-Com: 0.146D+01 Coeff: -0.887D-04 0.327D-03-0.853D-03 0.211D-02 0.733D-03-0.290D-02 Coeff: -0.536D-03-0.283D-02 0.322D-02-0.424D-01-0.427D+00 0.125D-01 Coeff: 0.146D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.74D-05 DE=-3.99D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.807428238967987 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.807428238967987 IErMin=14 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 6.88D-12 BMatP= 7.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-03 0.145D-02-0.357D-02 0.730D-02-0.933D-02 0.739D-02 Coeff-Com: -0.950D-02 0.220D-01 0.107D-01-0.399D-01-0.308D+00-0.135D+00 Coeff-Com: 0.108D+01 0.372D+00 Coeff: -0.411D-03 0.145D-02-0.357D-02 0.730D-02-0.933D-02 0.739D-02 Coeff: -0.950D-02 0.220D-01 0.107D-01-0.399D-01-0.308D+00-0.135D+00 Coeff: 0.108D+01 0.372D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.45D-06 DE=-3.01D-10 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 3: E= 0.807428238931948 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.24D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= 0.807428238931948 IErMin=15 ErrMin= 9.24D-08 ErrMax= 9.24D-08 EMaxC= 1.00D-01 BMatC= 7.32D-13 BMatP= 6.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-04 0.695D-04-0.243D-03 0.822D-03-0.340D-02 0.311D-02 Coeff-Com: 0.587D-02 0.191D-02-0.223D-02 0.309D-03 0.936D-01-0.662D-02 Coeff-Com: -0.539D+00 0.470D-02 0.144D+01 Coeff: -0.165D-04 0.695D-04-0.243D-03 0.822D-03-0.340D-02 0.311D-02 Coeff: 0.587D-02 0.191D-02-0.223D-02 0.309D-03 0.936D-01-0.662D-02 Coeff: -0.539D+00 0.470D-02 0.144D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=4.69D-06 DE=-3.60D-11 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 3: E= 0.807428238905004 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.96D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= 0.807428238905004 IErMin=16 ErrMin= 5.96D-08 ErrMax= 5.96D-08 EMaxC= 1.00D-01 BMatC= 4.02D-13 BMatP= 7.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-05 0.342D-04-0.166D-03 0.664D-03-0.257D-02 0.194D-02 Coeff-Com: 0.513D-02 0.247D-02-0.836D-02 0.399D-02 0.526D-01 0.235D-02 Coeff-Com: -0.296D+00-0.799D-01 0.765D+00 0.553D+00 Coeff: -0.704D-05 0.342D-04-0.166D-03 0.664D-03-0.257D-02 0.194D-02 Coeff: 0.513D-02 0.247D-02-0.836D-02 0.399D-02 0.526D-01 0.235D-02 Coeff: -0.296D+00-0.799D-01 0.765D+00 0.553D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=4.87D-07 DE=-2.69D-11 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 3: E= 0.807428238906482 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= 0.807428238905004 IErMin=17 ErrMin= 3.88D-08 ErrMax= 3.88D-08 EMaxC= 1.00D-01 BMatC= 5.30D-14 BMatP= 4.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-04 0.179D-03-0.393D-03 0.643D-03-0.821D-03 0.413D-03 Coeff-Com: -0.663D-03 0.205D-02 0.523D-02-0.663D-02-0.280D-01-0.168D-02 Coeff-Com: 0.142D+00 0.409D-01-0.588D+00-0.164D+00 0.160D+01 Coeff: -0.531D-04 0.179D-03-0.393D-03 0.643D-03-0.821D-03 0.413D-03 Coeff: -0.663D-03 0.205D-02 0.523D-02-0.663D-02-0.280D-01-0.168D-02 Coeff: 0.142D+00 0.409D-01-0.588D+00-0.164D+00 0.160D+01 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=5.84D-08 MaxDP=1.16D-06 DE= 1.48D-12 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 3: E= 0.807428238904663 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= 0.807428238904663 IErMin=18 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.69D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.71D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.71D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.232D-05 0.426D-05-0.815D-04-0.715D-03 0.196D-02 0.911D-03 Coeff-Com: -0.174D-02-0.131D-01 0.818D-03 0.651D-01 0.163D-01-0.256D+00 Coeff-Com: -0.105D+00 0.620D+00 0.672D+00 Coeff: 0.232D-05 0.426D-05-0.815D-04-0.715D-03 0.196D-02 0.911D-03 Coeff: -0.174D-02-0.131D-01 0.818D-03 0.651D-01 0.163D-01-0.256D+00 Coeff: -0.105D+00 0.620D+00 0.672D+00 Gap= 0.222 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=7.00D-08 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 19 Pass 2 IDiag 1: RMSDP=3.77D-09 MaxDP=7.00D-08 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.807428238905 A.U. after 19 cycles Convg = 0.3774D-08 -V/T = 1.0056 KE=-1.448601553990D+02 PE=-1.146078871930D+03 EE= 6.156696805187D+02 Leave Link 502 at Tue Nov 17 22:01:26 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 Tue Nov 17 22:01:26 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Tue Nov 17 22:01:26 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 203.8008582336 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Nov 17 22:01:26 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.731D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Tue Nov 17 22:01:26 2009, MaxMem= 104857600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 22:01:27 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= -230.907596663433 Leave Link 401 at Tue Nov 17 22:01:28 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 Tue Nov 17 22:01:29 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 -0.000003 CU -0.000003 UV -0.000003 TOTAL -230.570279 ITN= 1 MaxIt= 64 E= -230.5702697003 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5702796707 DE=-9.97D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5702801919 DE=-5.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5702799296 DE= 2.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5702795457 DE= 3.84D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5702791935 DE= 3.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5702789385 DE= 2.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702787518 DE= 1.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702786259 DE= 1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702785396 DE= 8.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702784825 DE= 5.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5702784442 DE= 3.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5702784190 DE= 2.53D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5702784022 DE= 1.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5702783911 DE= 1.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5702783837 DE= 7.37D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5703670025 ( 4) 0.8621927 ( 6)-0.2402901 ( 20) 0.1966441 ( 1)-0.1596482 ( 47)-0.1457790 ( 24) 0.1035784 ( 5)-0.1026470 ( 37) 0.0977069 ( 22) 0.0967060 ( 58) 0.0795859 ( 21)-0.0763464 ( 137)-0.0758051 ( 7)-0.0745324 ( 113) 0.0715953 ( 71)-0.0661122 ( 70)-0.0641349 ( 106) 0.0553172 ( 76) 0.0509993 ( 19)-0.0464942 ( 3) 0.0463574 ( 45) 0.0426721 ( 2)-0.0423125 ( 26) 0.0394973 ( 99)-0.0347777 ( 32)-0.0314307 ( 107)-0.0312805 ( 13) 0.0311508 ( 28) 0.0307663 ( 39)-0.0295079 ( 66) 0.0284604 ( 9) 0.0284481 ( 31) 0.0264365 ( 154)-0.0255605 ( 166)-0.0250300 ( 56) 0.0240977 ( 125)-0.0240495 ( 72)-0.0228691 ( 63) 0.0227563 ( 68) 0.0218399 ( 149) 0.0217521 ( 108)-0.0205377 ( 64)-0.0202571 ( 52)-0.0200811 ( 103) 0.0193235 ( 173)-0.0179781 ( 132) 0.0170738 ( 124) 0.0169328 ( 150) 0.0165739 ( 86)-0.0163550 ( 49)-0.0161667 ( ( 2) EIGENVALUE -230.5702783788 ( 1) 0.8424972 ( 3)-0.2448119 ( 2) 0.2232779 ( 13)-0.1646057 ( 4) 0.1633566 ( 9)-0.1504101 ( 31)-0.1395685 ( 64) 0.1069244 ( 36) 0.0844700 ( 17) 0.0740285 ( 30)-0.0690544 ( 69)-0.0662146 ( 101)-0.0650205 ( 43)-0.0627554 ( 41) 0.0541471 ( 73) 0.0512279 ( 23) 0.0496335 ( 6)-0.0455712 ( 67) 0.0419175 ( 57)-0.0395111 ( 78)-0.0382905 ( 20) 0.0372160 ( 105)-0.0369748 ( 42)-0.0354528 ( 33) 0.0347870 ( 48)-0.0339708 ( 62)-0.0332353 ( 38)-0.0305189 ( 84) 0.0295265 ( 60)-0.0290653 ( 47)-0.0275863 ( 50)-0.0267904 ( 85) 0.0245479 ( 14)-0.0241869 ( 34)-0.0240663 ( 46) 0.0233468 ( 88) 0.0232167 ( 90)-0.0231881 ( 135) 0.0229074 ( 160) 0.0224516 ( 142)-0.0219604 ( 93) 0.0212103 ( 53)-0.0211822 ( 171) 0.0208836 ( 40)-0.0207574 ( 15)-0.0203434 ( 110) 0.0202663 ( 29)-0.0199525 ( 126)-0.0196812 ( 24) 0.0196071 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.193762D+01 2 0.226722D-02 0.180864D+01 3 -0.214338D-02 0.863200D-01 0.174476D+01 4 0.629768D-01 -0.374146D+00 0.390491D+00 0.285737D+00 5 0.171103D-01 0.334580D+00 -0.116389D+00 -0.546071D-01 0.150672D+00 6 -0.596021D-03 -0.365019D-01 -0.640771D-01 0.310281D-01 -0.850240D-03 6 6 0.725762D-01 Density Matrix for State 1 1 2 3 4 5 1 0.191943D+01 2 -0.226727D-02 0.100498D+01 3 0.214338D-02 -0.863199D-01 0.183013D+01 4 -0.629768D-01 0.374146D+00 -0.390491D+00 0.101360D+01 5 -0.171105D-01 -0.334580D+00 0.116389D+00 0.546072D-01 0.139182D+00 6 0.596029D-03 0.365019D-01 0.640771D-01 -0.310281D-01 0.850260D-03 6 6 0.926788D-01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.192853D+01 2 -0.297615D-07 0.140681D+01 3 -0.982534D-09 0.639061D-07 0.178744D+01 4 0.261460D-08 0.190164D-06 0.345911D-07 0.649668D+00 5 -0.870969D-07 0.130748D-07 -0.558025D-07 0.469655D-07 0.144927D+00 6 0.415512D-08 -0.414497D-07 0.852772D-08 -0.445360D-08 0.986780D-08 6 6 0.826275D-01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Tue Nov 17 22:06:36 2009, MaxMem= 104857600 cpu: 307.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Tue Nov 17 22:06:36 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1101.exe) Not using compressed storage, NAtomX= 40. Will process 40 centers per pass. Leave Link 1101 at Tue Nov 17 22:06:37 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= -0.0000886 Derivative Coupling 0.0009509950 -0.0017208069 -0.0022133540 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0004337115 -0.0006053923 -0.0005980706 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0169833825 -0.0314768786 -0.0323475531 0.0197636246 0.0087967239 0.0424845539 -0.0481657328 0.0269870108 -0.0170915443 -0.0512775241 -0.0003890252 -0.0118081645 -0.0036965235 -0.0049697569 0.0008548787 0.0291029718 0.0195560742 0.0674060250 0.0057718278 0.0067581834 -0.0047433663 0.0327947111 -0.0154288814 -0.0416993809 0.0027942127 -0.0035093404 -0.0033135129 -0.0054556565 -0.0039979106 0.0030694887 Unscaled Gradient Difference 0.0022344629 -0.0019173116 -0.0003067170 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000845087 -0.0003847994 -0.0007098343 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0294272316 -0.0147187410 -0.0248038867 0.0387841304 -0.0073610110 0.0571602152 -0.0165583689 0.0099231572 0.0135993209 -0.0843441825 0.1083046770 0.0059423543 -0.0057267756 -0.0141209869 0.0067396916 0.0570403682 0.0058004034 -0.0597732707 0.0008086683 -0.0035457123 0.0038141892 -0.0442390798 -0.1066694128 0.0117384804 0.0056284141 0.0259105364 0.0052767475 0.0168606225 -0.0012207990 -0.0186772905 Gradient of iOther State -0.0004636333 0.0007327833 0.0007708704 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0001392821 0.0002372912 0.0002082314 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0082980770 0.0113482008 0.0127151166 -0.0100362078 -0.0020358942 -0.0190368762 0.0168301790 -0.0094670649 0.0040605877 0.0244512924 -0.0106290406 0.0031719613 0.0017296111 0.0029751775 -0.0009468529 -0.0147828223 -0.0067063669 -0.0153046523 -0.0018937309 -0.0017687048 0.0011072289 -0.0059984251 0.0154013138 0.0118438279 -0.0014367146 -0.0014649453 0.0005156922 0.0000378106 0.0013772501 0.0008948650 Gradient of iVec State. 0.0017708297 -0.0011845283 0.0004641534 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000547733 -0.0001475082 -0.0005016028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0211291546 -0.0033705402 -0.0120887701 0.0287479226 -0.0093969052 0.0381233390 0.0002718101 0.0004560923 0.0176599086 -0.0598928901 0.0976756365 0.0091143156 -0.0039971645 -0.0111458094 0.0057928387 0.0422575460 -0.0009059635 -0.0750779230 -0.0010850625 -0.0053144172 0.0049214180 -0.0502375050 -0.0912680990 0.0235823083 0.0041916995 0.0244455911 0.0057924397 0.0168984331 0.0001564511 -0.0177824254 The angle between DerCp and UGrDif has cos= 0.234 and it is: 1.334 rad or : 76.44 degrees. The length**2 of DerCp is:0.0198 and GrDif is:0.0480 But the length of DerCp is:0.1406 and GrDif is:0.2190 ------------------ Projection to constraints complement ----------- Angle of DerCp (L=0.1406) and UGrDif(L=0.2190) is 76.44 degs Angle of Force (L=0.1919) and UGrDif(L=0.2190) is 12.96 degs Angle of Force (L=0.1919) and DerCp (L=0.1406) is 89.40 degs Projected Gradient of iVec State. 0.0000567732 0.0000015217 0.0000440171 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000055620 0.0000087026 -0.0000502224 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000413016 -0.0000136609 0.0000811308 0.0000215178 0.0000037250 -0.0000106341 0.0000346068 0.0000073020 0.0000281729 -0.0000323515 -0.0000323965 0.0000442972 -0.0000003958 0.0000137236 -0.0000108036 0.0000206491 0.0000216022 -0.0000092019 0.0000025799 0.0000070328 -0.0000079156 -0.0000570049 -0.0000110565 -0.0001163381 -0.0000003814 -0.0000048615 -0.0000047554 -0.0000102537 -0.0000016345 0.0000122531 Projected Ivec Gradient: RMS= 0.00002 MAX= 0.00012 Leave Link 1003 at Tue Nov 17 22:07:58 2009, MaxMem= 104857600 cpu: 81.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.097675636 RMS 0.017514504 Leave Link 716 at Tue Nov 17 22:07:58 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Tue Nov 17 22:07:59 2009, MaxMem= 104857600 cpu: 0.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 86.449172367 ECS= 2.211779352 EG= 0.230248226 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.891199945 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 120.1756217799 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Tue Nov 17 22:08:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Tue Nov 17 22:08:01 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 17 22:08:01 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Nov 17 22:08:02 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= 0.213703344911167 DIIS: error= 3.35D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.213703344911167 IErMin= 1 ErrMin= 3.35D-04 ErrMax= 3.35D-04 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 3.33D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.29D-04 MaxDP=8.31D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.213689423698156 Delta-E= -0.000013921213 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.213689423698156 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 3.33D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.655D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.654D+00 0.165D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=7.16D-04 DE=-1.39D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.213685314592837 Delta-E= -0.000004109105 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.213685314592837 IErMin= 3 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 6.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.288D+00-0.849D+00 0.156D+01 Coeff: 0.288D+00-0.849D+00 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.86D-04 DE=-4.11D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.213685102598035 Delta-E= -0.000000211995 Rises=F Damp=F DIIS: error= 3.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.213685102598035 IErMin= 4 ErrMin= 3.82D-06 ErrMax= 3.82D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D+00 0.443D+00-0.936D+00 0.164D+01 Coeff: -0.146D+00 0.443D+00-0.936D+00 0.164D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=4.47D-05 DE=-2.12D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.213685088145027 Delta-E= -0.000000014453 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.213685088145027 IErMin= 5 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.726D-01-0.221D+00 0.476D+00-0.986D+00 0.166D+01 Coeff: 0.726D-01-0.221D+00 0.476D+00-0.986D+00 0.166D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=3.91D-06 MaxDP=2.50D-05 DE=-1.45D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.213685084293559 Delta-E= -0.000000003851 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.213685084293559 IErMin= 6 ErrMin= 1.52D-06 ErrMax= 1.52D-06 EMaxC= 1.00D-01 BMatC= 9.85D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.133D+00-0.295D+00 0.696D+00-0.185D+01 0.236D+01 Coeff: -0.437D-01 0.133D+00-0.295D+00 0.696D+00-0.185D+01 0.236D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=2.94D-05 DE=-3.85D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.213685081035180 Delta-E= -0.000000003258 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.213685081035180 IErMin= 7 ErrMin= 8.63D-07 ErrMax= 8.63D-07 EMaxC= 1.00D-01 BMatC= 4.74D-11 BMatP= 9.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01-0.864D-01 0.185D+00-0.423D+00 0.131D+01-0.260D+01 Coeff-Com: 0.258D+01 Coeff: 0.286D-01-0.864D-01 0.185D+00-0.423D+00 0.131D+01-0.260D+01 Coeff: 0.258D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=3.24D-05 DE=-3.26D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.213685078748114 Delta-E= -0.000000002287 Rises=F Damp=F DIIS: error= 4.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.213685078748114 IErMin= 8 ErrMin= 4.38D-07 ErrMax= 4.38D-07 EMaxC= 1.00D-01 BMatC= 1.70D-11 BMatP= 4.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-02-0.197D-01 0.436D-01-0.969D-01 0.797D-01 0.564D+00 Coeff-Com: -0.182D+01 0.225D+01 Coeff: 0.656D-02-0.197D-01 0.436D-01-0.969D-01 0.797D-01 0.564D+00 Coeff: -0.182D+01 0.225D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.35D-06 MaxDP=2.54D-05 DE=-2.29D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.213685077887035 Delta-E= -0.000000000861 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.213685077887035 IErMin= 9 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 1.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.591D-02-0.153D-01 0.480D-01-0.154D+00 0.132D+00 Coeff-Com: 0.233D+00-0.802D+00 0.155D+01 Coeff: -0.185D-02 0.591D-02-0.153D-01 0.480D-01-0.154D+00 0.132D+00 Coeff: 0.233D+00-0.802D+00 0.155D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=7.67D-06 DE=-8.61D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.213685077798147 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 7.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.213685077798147 IErMin=10 ErrMin= 7.81D-08 ErrMax= 7.81D-08 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.631D-03 0.216D-02-0.716D-02 0.101D-01 0.363D-01 Coeff-Com: -0.131D+00 0.214D+00-0.601D+00 0.148D+01 Coeff: 0.185D-03-0.631D-03 0.216D-02-0.716D-02 0.101D-01 0.363D-01 Coeff: -0.131D+00 0.214D+00-0.601D+00 0.148D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=2.26D-06 DE=-8.89D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.213685077789819 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.39D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.213685077789819 IErMin=11 ErrMin= 2.39D-08 ErrMax= 2.39D-08 EMaxC= 1.00D-01 BMatC= 5.06D-14 BMatP= 5.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.437D-03-0.139D-02 0.472D-02-0.948D-02-0.128D-01 Coeff-Com: 0.663D-01-0.988D-01 0.191D+00-0.596D+00 0.146D+01 Coeff: -0.131D-03 0.437D-03-0.139D-02 0.472D-02-0.948D-02-0.128D-01 Coeff: 0.663D-01-0.988D-01 0.191D+00-0.596D+00 0.146D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=3.61D-07 DE=-8.33D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.213685077789393 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.02D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.213685077789393 IErMin=12 ErrMin= 6.02D-09 ErrMax= 6.02D-09 EMaxC= 1.00D-01 BMatC= 3.75D-15 BMatP= 5.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.949D-04-0.297D-03 0.767D-03-0.223D-02 0.538D-02-0.185D-03 Coeff-Com: -0.173D-01 0.298D-01-0.600D-01 0.185D+00-0.608D+00 0.147D+01 Coeff: 0.949D-04-0.297D-03 0.767D-03-0.223D-02 0.538D-02-0.185D-03 Coeff: -0.173D-01 0.298D-01-0.600D-01 0.185D+00-0.608D+00 0.147D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=9.25D-08 DE=-4.26D-13 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.213685077789407 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.80D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.213685077789393 IErMin=13 ErrMin= 1.80D-09 ErrMax= 1.80D-09 EMaxC= 1.00D-01 BMatC= 3.01D-16 BMatP= 3.75D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.358D-04-0.122D-03 0.495D-03-0.132D-02-0.101D-02 Coeff-Com: 0.782D-02-0.123D-01 0.216D-01-0.670D-01 0.232D+00-0.741D+00 Coeff-Com: 0.156D+01 Coeff: -0.109D-04 0.358D-04-0.122D-03 0.495D-03-0.132D-02-0.101D-02 Coeff: 0.782D-02-0.123D-01 0.216D-01-0.670D-01 0.232D+00-0.741D+00 Coeff: 0.156D+01 Gap= 0.253 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=2.73D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.24D-09 MaxDP=2.73D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.213685077789 A.U. after 14 cycles Convg = 0.4240D-08 -V/T = 1.0043 KE=-4.945144335817D+01 PE=-1.700182847041D+02 EE= 9.950779136018D+01 Leave Link 502 at Tue Nov 17 22:08:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Cartesian Forces: Max 0.000000000 RMS 0.000000000 Leave Link 716 at Tue Nov 17 22:08:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.213685077789 ONIOM: gridpoint 2 method: high system: model energy: -230.570278378844 ONIOM: gridpoint 3 method: low system: real energy: 0.807428238905 ONIOM: extrapolated energy = -229.976535217729 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=0.1410) and UGrDif(L=0.2192) is 76.33 degs Angle of Force (L=0.1919) and UGrDif(L=0.2192) is 12.98 degs Angle of Force (L=0.1919) and DerCp (L=0.1410) is 89.31 degs Conical Intersection: SCoef= 0.00080868 EDif= -0.00008862 (' Scaled Projected Gradient of iVec State. ') 0.0000424047 -0.0000000027 0.0000317243 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000040680 0.0000060831 -0.0000367649 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000160840 -0.0000225612 0.0000476434 0.0000527792 -0.0000025449 0.0000350807 0.0000223261 0.0000147120 0.0000397789 -0.0001001132 0.0000563919 0.0000494850 -0.0000049909 0.0000022818 -0.0000053020 0.0000666246 0.0000258322 -0.0000600070 0.0000030879 0.0000039450 -0.0000046618 -0.0000779732 -0.0000980811 -0.0000934964 0.0000041573 0.0000164717 -0.0000003411 0.0000037135 -0.0000025279 -0.0000031391 ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Tue Nov 17 22:08:02 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042405 0.000000003 -0.000031724 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 -0.000004068 -0.000006083 0.000036765 29 1 0.000000000 0.000000000 0.000000000 30 1 0.000000000 0.000000000 0.000000000 31 6 0.000016084 0.000022561 -0.000047643 32 6 -0.000052779 0.000002545 -0.000035081 33 6 -0.000022326 -0.000014712 -0.000039779 34 6 0.000100113 -0.000056392 -0.000049485 35 1 0.000004991 -0.000002282 0.000005302 36 6 -0.000066625 -0.000025832 0.000060007 37 1 -0.000003088 -0.000003945 0.000004662 38 6 0.000077973 0.000098081 0.000093496 39 1 -0.000004157 -0.000016472 0.000000341 40 1 -0.000003713 0.000002528 0.000003139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100113 RMS 0.000022875 Leave Link 716 at Tue Nov 17 22:08:02 2009, MaxMem= 104857600 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067271 RMS 0.000012139 Search for a local minimum. Step number 32 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 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- 0.00131 0.00488 0.00516 0.00523 0.00542 Eigenvalues --- 0.00780 0.00873 0.01079 0.01274 0.01545 Eigenvalues --- 0.01646 0.01812 0.01989 0.02057 0.02118 Eigenvalues --- 0.02585 0.02843 0.03006 0.03462 0.03531 Eigenvalues --- 0.03579 0.03605 0.03741 0.03924 0.04265 Eigenvalues --- 0.04586 0.04754 0.04938 0.04941 0.04963 Eigenvalues --- 0.05004 0.05111 0.05266 0.05499 0.06325 Eigenvalues --- 0.06858 0.07703 0.07949 0.08022 0.08124 Eigenvalues --- 0.08202 0.08325 0.08503 0.08580 0.08627 Eigenvalues --- 0.08650 0.08750 0.09771 0.10094 0.10538 Eigenvalues --- 0.12006 0.12173 0.12248 0.12336 0.12412 Eigenvalues --- 0.12473 0.12684 0.12977 0.14119 0.15768 Eigenvalues --- 0.15904 0.15960 0.16197 0.16317 0.17758 Eigenvalues --- 0.19799 0.20027 0.21641 0.21890 0.21914 Eigenvalues --- 0.21940 0.22913 0.23544 0.26365 0.29352 Eigenvalues --- 0.29910 0.30130 0.30204 0.30439 0.30592 Eigenvalues --- 0.30632 0.30674 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 0.34339 0.35000 Eigenvalues --- 0.36490 0.36494 0.36499 0.36630 0.39902 Eigenvalues --- 0.42075 0.46185 0.54033 1.008721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 67.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023054 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12380 0.00000 0.00000 0.00000 0.00000 2.12380 R2 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 R3 2.87409 0.00000 0.00000 0.00000 0.00000 2.87410 R4 2.80735 0.00005 0.00000 0.00018 0.00018 2.80753 R5 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 R6 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 R7 2.87124 0.00000 0.00000 0.00001 0.00001 2.87125 R8 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R9 2.11911 0.00000 0.00000 0.00000 0.00000 2.11911 R10 2.87052 0.00000 0.00000 0.00002 0.00002 2.87054 R11 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 R12 2.11996 0.00000 0.00000 0.00000 0.00000 2.11996 R13 2.87104 0.00000 0.00000 0.00001 0.00001 2.87105 R14 2.11939 0.00000 0.00000 0.00000 0.00000 2.11939 R15 2.12015 0.00000 0.00000 0.00000 0.00000 2.12015 R16 2.88906 0.00000 0.00000 0.00002 0.00002 2.88908 R17 2.11909 0.00000 0.00000 0.00000 0.00000 2.11909 R18 2.11995 0.00000 0.00000 0.00000 0.00000 2.11995 R19 2.88059 0.00000 0.00000 0.00001 0.00001 2.88060 R20 2.12538 0.00000 0.00000 0.00000 0.00000 2.12538 R21 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 R22 2.87754 0.00000 0.00000 0.00002 0.00002 2.87756 R23 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 R24 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 R25 2.88571 0.00000 0.00000 0.00001 0.00001 2.88571 R26 2.12053 0.00000 0.00000 0.00000 0.00000 2.12053 R27 2.12134 0.00000 0.00000 0.00000 0.00000 2.12134 R28 2.88074 0.00000 0.00000 0.00000 0.00000 2.88074 R29 2.12479 0.00000 0.00000 0.00000 0.00000 2.12479 R30 2.12432 0.00000 0.00000 0.00000 0.00000 2.12432 R31 2.80338 0.00002 0.00000 0.00007 0.00007 2.80345 R32 2.63566 0.00001 0.00000 0.00002 0.00002 2.63569 R33 2.63562 0.00001 0.00000 -0.00003 -0.00003 2.63559 R34 2.77097 -0.00005 0.00000 -0.00012 -0.00012 2.77085 R35 2.02928 0.00000 0.00000 0.00001 0.00001 2.02928 R36 2.77097 -0.00005 0.00000 -0.00005 -0.00005 2.77093 R37 2.02927 0.00000 0.00000 0.00001 0.00001 2.02928 R38 2.74768 0.00007 0.00000 0.00014 0.00014 2.74782 R39 2.03542 0.00000 0.00000 -0.00001 -0.00001 2.03540 R40 2.74800 -0.00005 0.00000 -0.00022 -0.00022 2.74778 R41 2.03540 0.00000 0.00000 0.00001 0.00001 2.03541 A1 1.88724 0.00000 0.00000 -0.00001 -0.00001 1.88723 A2 1.86894 0.00000 0.00000 0.00003 0.00003 1.86897 A3 1.92156 0.00000 0.00000 0.00004 0.00004 1.92159 A4 2.04670 0.00000 0.00000 0.00001 0.00001 2.04671 A5 1.62594 0.00000 0.00000 0.00000 0.00000 1.62594 A6 2.09830 0.00000 0.00000 -0.00007 -0.00007 2.09823 A7 1.83662 0.00000 0.00000 -0.00001 -0.00001 1.83661 A8 1.96696 0.00000 0.00000 0.00002 0.00002 1.96697 A9 1.92748 0.00000 0.00000 -0.00002 -0.00002 1.92746 A10 1.87420 0.00000 0.00000 0.00000 0.00000 1.87419 A11 1.85390 0.00000 0.00000 0.00000 0.00000 1.85390 A12 1.99322 0.00000 0.00000 0.00002 0.00002 1.99323 A13 1.90308 0.00000 0.00000 -0.00002 -0.00002 1.90306 A14 1.92225 0.00000 0.00000 0.00001 0.00001 1.92225 A15 1.92134 0.00000 0.00000 0.00002 0.00002 1.92136 A16 1.88711 0.00000 0.00000 -0.00001 -0.00001 1.88711 A17 1.87925 0.00000 0.00000 -0.00002 -0.00002 1.87923 A18 1.94948 0.00000 0.00000 0.00001 0.00001 1.94950 A19 1.88675 0.00000 0.00000 0.00001 0.00001 1.88676 A20 1.91379 0.00000 0.00000 -0.00001 -0.00001 1.91378 A21 1.98882 0.00000 0.00000 -0.00001 -0.00001 1.98881 A22 1.85350 0.00000 0.00000 0.00000 0.00000 1.85351 A23 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A24 1.90194 0.00000 0.00000 0.00000 0.00000 1.90194 A25 1.87198 0.00000 0.00000 -0.00001 -0.00001 1.87197 A26 1.94156 0.00000 0.00000 -0.00001 -0.00001 1.94155 A27 1.98289 -0.00001 0.00000 0.00005 0.00005 1.98294 A28 1.85713 0.00000 0.00000 -0.00001 -0.00001 1.85712 A29 1.89867 0.00000 0.00000 -0.00002 -0.00002 1.89865 A30 1.90664 0.00000 0.00000 0.00000 0.00000 1.90664 A31 1.88763 0.00000 0.00000 -0.00002 -0.00002 1.88761 A32 1.91566 0.00000 0.00000 0.00000 0.00000 1.91566 A33 1.98381 0.00000 0.00000 0.00005 0.00005 1.98386 A34 1.84686 0.00000 0.00000 -0.00001 -0.00001 1.84686 A35 1.87885 0.00000 0.00000 -0.00001 -0.00001 1.87884 A36 1.94463 0.00000 0.00000 -0.00001 -0.00001 1.94462 A37 1.91113 0.00000 0.00000 -0.00001 -0.00001 1.91112 A38 1.88788 0.00000 0.00000 0.00001 0.00001 1.88789 A39 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A40 1.86550 0.00000 0.00000 0.00000 0.00000 1.86550 A41 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A42 1.89719 0.00000 0.00000 0.00000 0.00000 1.89719 A43 1.93574 0.00000 0.00000 0.00003 0.00003 1.93577 A44 1.88148 0.00000 0.00000 -0.00004 -0.00004 1.88145 A45 1.94438 0.00000 0.00000 0.00001 0.00001 1.94439 A46 1.87005 0.00000 0.00000 0.00000 0.00000 1.87005 A47 1.92082 0.00000 0.00000 0.00003 0.00003 1.92085 A48 1.90928 0.00000 0.00000 -0.00003 -0.00003 1.90925 A49 1.85194 0.00000 0.00000 -0.00001 -0.00001 1.85193 A50 1.98725 0.00000 0.00000 0.00005 0.00005 1.98730 A51 1.93728 -0.00001 0.00000 -0.00007 -0.00007 1.93721 A52 1.87028 0.00000 0.00000 0.00000 0.00000 1.87028 A53 1.84161 0.00000 0.00000 -0.00002 -0.00002 1.84159 A54 1.96435 0.00001 0.00000 0.00005 0.00005 1.96440 A55 1.94638 0.00000 0.00000 0.00002 0.00002 1.94640 A56 1.90125 0.00000 0.00000 0.00004 0.00004 1.90128 A57 1.84148 -0.00001 0.00000 -0.00012 -0.00012 1.84136 A58 1.87839 0.00000 0.00000 0.00000 0.00000 1.87839 A59 2.00223 0.00000 0.00000 0.00004 0.00004 2.00228 A60 1.89186 0.00001 0.00000 0.00002 0.00002 1.89188 A61 2.15470 0.00001 0.00000 0.00012 0.00012 2.15482 A62 2.15522 -0.00003 0.00000 -0.00015 -0.00015 2.15507 A63 1.97158 0.00002 0.00000 0.00005 0.00005 1.97163 A64 2.01724 -0.00001 0.00000 -0.00005 -0.00005 2.01718 A65 2.15845 0.00000 0.00000 -0.00004 -0.00004 2.15841 A66 2.10550 0.00001 0.00000 0.00009 0.00009 2.10560 A67 2.01710 0.00001 0.00000 0.00009 0.00009 2.01719 A68 2.15849 -0.00001 0.00000 -0.00004 -0.00004 2.15845 A69 2.10559 -0.00001 0.00000 -0.00003 -0.00003 2.10555 A70 2.10434 -0.00003 0.00000 -0.00006 -0.00006 2.10429 A71 2.08253 0.00002 0.00000 0.00006 0.00006 2.08258 A72 2.09241 0.00002 0.00000 0.00000 0.00000 2.09241 A73 2.10441 -0.00003 0.00000 -0.00014 -0.00014 2.10427 A74 2.08257 0.00001 0.00000 0.00004 0.00004 2.08262 A75 2.09228 0.00002 0.00000 0.00010 0.00010 2.09238 A76 2.09074 -0.00003 0.00000 -0.00004 -0.00004 2.09070 A77 2.09059 -0.00003 0.00000 -0.00004 -0.00004 2.09056 A78 1.45243 0.00006 0.00000 0.00018 0.00018 1.45261 D1 2.40804 0.00000 0.00000 -0.00003 -0.00003 2.40801 D2 0.37102 0.00000 0.00000 -0.00002 -0.00002 0.37099 D3 -1.88146 0.00000 0.00000 -0.00004 -0.00004 -1.88150 D4 0.28496 0.00000 0.00000 -0.00004 -0.00004 0.28491 D5 -1.75207 0.00000 0.00000 -0.00004 -0.00004 -1.75211 D6 2.27864 0.00000 0.00000 -0.00006 -0.00006 2.27859 D7 -1.66703 0.00000 0.00000 0.00000 0.00000 -1.66702 D8 2.57914 0.00000 0.00000 0.00000 0.00000 2.57914 D9 0.32666 0.00000 0.00000 -0.00001 -0.00001 0.32665 D10 2.14257 -0.00002 0.00000 0.00016 0.00016 2.14272 D11 -2.39813 0.00002 0.00000 0.00034 0.00034 -2.39779 D12 -2.21005 -0.00002 0.00000 0.00015 0.00015 -2.20990 D13 -0.46756 0.00002 0.00000 0.00034 0.00034 -0.46722 D14 -0.04103 -0.00002 0.00000 0.00013 0.00013 -0.04089 D15 1.70147 0.00002 0.00000 0.00032 0.00032 1.70178 D16 0.71351 0.00000 0.00000 0.00015 0.00015 0.71366 D17 2.78157 0.00000 0.00000 0.00013 0.00013 2.78170 D18 -1.34445 0.00000 0.00000 0.00017 0.00017 -1.34428 D19 2.69623 0.00000 0.00000 0.00012 0.00012 2.69635 D20 -1.51890 0.00000 0.00000 0.00011 0.00011 -1.51879 D21 0.63826 0.00000 0.00000 0.00015 0.00015 0.63841 D22 -1.52472 0.00000 0.00000 0.00013 0.00013 -1.52459 D23 0.54334 0.00000 0.00000 0.00012 0.00012 0.54346 D24 2.70050 0.00000 0.00000 0.00015 0.00015 2.70066 D25 0.86781 0.00000 0.00000 -0.00004 -0.00004 0.86777 D26 -1.14568 0.00000 0.00000 -0.00004 -0.00004 -1.14572 D27 3.00056 0.00000 0.00000 -0.00004 -0.00004 3.00052 D28 -1.20481 0.00000 0.00000 -0.00002 -0.00002 -1.20483 D29 3.06488 0.00000 0.00000 -0.00002 -0.00002 3.06486 D30 0.92793 0.00000 0.00000 -0.00002 -0.00002 0.92792 D31 3.00903 0.00000 0.00000 0.00000 0.00000 3.00903 D32 0.99554 0.00000 0.00000 -0.00001 -0.00001 0.99553 D33 -1.14141 0.00000 0.00000 0.00000 0.00000 -1.14141 D34 1.53965 0.00000 0.00000 -0.00007 -0.00007 1.53959 D35 -0.48458 0.00000 0.00000 -0.00004 -0.00004 -0.48463 D36 -2.64474 0.00000 0.00000 -0.00007 -0.00007 -2.64481 D37 -2.62597 0.00000 0.00000 -0.00006 -0.00006 -2.62603 D38 1.63298 0.00000 0.00000 -0.00003 -0.00003 1.63294 D39 -0.52718 0.00000 0.00000 -0.00006 -0.00006 -0.52724 D40 -0.60378 0.00000 0.00000 -0.00006 -0.00006 -0.60384 D41 -2.62802 0.00000 0.00000 -0.00003 -0.00003 -2.62805 D42 1.49501 0.00000 0.00000 -0.00006 -0.00006 1.49495 D43 -2.51711 0.00000 0.00000 0.00001 0.00001 -2.51710 D44 -0.51002 0.00000 0.00000 -0.00001 -0.00001 -0.51003 D45 1.68083 0.00000 0.00000 0.00001 0.00001 1.68084 D46 -0.43346 0.00000 0.00000 0.00001 0.00001 -0.43345 D47 1.57363 0.00000 0.00000 -0.00001 -0.00001 1.57362 D48 -2.51871 0.00000 0.00000 0.00001 0.00001 -2.51870 D49 1.58705 0.00000 0.00000 -0.00001 -0.00001 1.58704 D50 -2.68904 0.00000 0.00000 -0.00003 -0.00003 -2.68908 D51 -0.49820 0.00000 0.00000 -0.00001 -0.00001 -0.49821 D52 -0.54267 0.00000 0.00000 -0.00005 -0.00005 -0.54272 D53 1.48429 0.00000 0.00000 -0.00005 -0.00005 1.48424 D54 -2.67796 0.00001 0.00000 -0.00004 -0.00004 -2.67800 D55 -2.63291 0.00000 0.00000 -0.00005 -0.00005 -2.63295 D56 -0.60595 0.00000 0.00000 -0.00005 -0.00005 -0.60600 D57 1.51498 0.00000 0.00000 -0.00004 -0.00004 1.51494 D58 1.63269 0.00000 0.00000 -0.00003 -0.00003 1.63266 D59 -2.62354 0.00000 0.00000 -0.00002 -0.00002 -2.62357 D60 -0.50261 0.00000 0.00000 -0.00002 -0.00002 -0.50262 D61 -1.03232 0.00000 0.00000 -0.00007 -0.00007 -1.03239 D62 1.00988 0.00000 0.00000 -0.00008 -0.00008 1.00980 D63 3.10480 0.00000 0.00000 -0.00013 -0.00013 3.10467 D64 3.10672 0.00000 0.00000 -0.00006 -0.00006 3.10666 D65 -1.13427 0.00000 0.00000 -0.00007 -0.00007 -1.13433 D66 0.96066 0.00000 0.00000 -0.00012 -0.00012 0.96054 D67 1.08353 0.00000 0.00000 -0.00006 -0.00006 1.08347 D68 3.12572 0.00000 0.00000 -0.00007 -0.00007 3.12566 D69 -1.06254 0.00000 0.00000 -0.00012 -0.00012 -1.06266 D70 0.73573 0.00000 0.00000 0.00026 0.00026 0.73599 D71 2.78850 0.00000 0.00000 0.00028 0.00028 2.78878 D72 -1.25653 0.00001 0.00000 0.00033 0.00033 -1.25620 D73 -1.41885 0.00000 0.00000 0.00020 0.00020 -1.41865 D74 0.63392 0.00000 0.00000 0.00022 0.00022 0.63414 D75 2.87208 0.00000 0.00000 0.00027 0.00027 2.87234 D76 2.81416 0.00000 0.00000 0.00021 0.00021 2.81436 D77 -1.41626 0.00000 0.00000 0.00022 0.00022 -1.41604 D78 0.82190 0.00000 0.00000 0.00027 0.00027 0.82217 D79 2.35072 0.00000 0.00000 -0.00025 -0.00025 2.35048 D80 -1.86178 0.00000 0.00000 -0.00021 -0.00021 -1.86199 D81 0.16620 0.00001 0.00000 -0.00023 -0.00023 0.16597 D82 0.35200 0.00000 0.00000 -0.00019 -0.00019 0.35181 D83 2.42268 0.00000 0.00000 -0.00015 -0.00015 2.42253 D84 -1.83252 0.00000 0.00000 -0.00017 -0.00017 -1.83269 D85 -1.68200 0.00000 0.00000 -0.00020 -0.00020 -1.68220 D86 0.38868 0.00000 0.00000 -0.00016 -0.00016 0.38852 D87 2.41667 0.00000 0.00000 -0.00018 -0.00018 2.41648 D88 1.12209 0.00001 0.00000 0.00019 0.00019 1.12228 D89 -1.95272 -0.00001 0.00000 -0.00041 -0.00041 -1.95313 D90 -1.02728 0.00001 0.00000 0.00022 0.00022 -1.02705 D91 2.18110 -0.00001 0.00000 -0.00038 -0.00038 2.18073 D92 -3.12672 0.00001 0.00000 0.00018 0.00018 -3.12654 D93 0.08166 -0.00001 0.00000 -0.00042 -0.00042 0.08124 D94 3.08014 0.00000 0.00000 -0.00043 -0.00043 3.07970 D95 -0.12913 0.00001 0.00000 -0.00038 -0.00038 -0.12951 D96 -0.12194 0.00002 0.00000 0.00010 0.00010 -0.12184 D97 2.95197 0.00003 0.00000 0.00016 0.00016 2.95213 D98 -3.08019 0.00002 0.00000 0.00046 0.00046 -3.07973 D99 0.12922 0.00000 0.00000 0.00016 0.00016 0.12938 D100 0.12191 0.00000 0.00000 -0.00008 -0.00008 0.12183 D101 -2.95186 -0.00002 0.00000 -0.00039 -0.00039 -2.95225 D102 -0.73016 0.00003 0.00000 0.00007 0.00007 -0.73009 D103 2.50636 0.00002 0.00000 0.00005 0.00005 2.50641 D104 2.47688 0.00002 0.00000 0.00002 0.00002 2.47691 D105 -0.56978 0.00001 0.00000 0.00000 0.00000 -0.56977 D106 0.73015 -0.00002 0.00000 -0.00002 -0.00002 0.73013 D107 -2.50666 -0.00001 0.00000 0.00007 0.00007 -2.50659 D108 -2.47704 -0.00001 0.00000 0.00027 0.00027 -2.47676 D109 0.56934 0.00001 0.00000 0.00036 0.00036 0.56970 D110 -2.92966 0.00000 0.00000 0.00006 0.00006 -2.92960 D111 1.24952 0.00000 0.00000 0.00001 0.00001 1.24953 D112 0.11646 0.00000 0.00000 0.00008 0.00008 0.11655 D113 -1.98753 0.00000 0.00000 0.00003 0.00003 -1.98751 D114 2.92942 0.00002 0.00000 0.00003 0.00003 2.92946 D115 -1.24962 0.00002 0.00000 0.00008 0.00008 -1.24954 D116 -0.11643 0.00001 0.00000 -0.00005 -0.00005 -0.11648 D117 1.98772 0.00000 0.00000 0.00000 0.00000 1.98772 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001004 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-6.631516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1239 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1252 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5209 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4856 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1223 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1224 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5194 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1214 -DE/DX = 0.0 ! ! R10 R(7,10) 1.519 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1247 -DE/DX = 0.0 ! ! R12 R(10,12) 1.1218 -DE/DX = 0.0 ! ! R13 R(10,13) 1.5193 -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) 1.5288 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1214 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1218 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5243 -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) 1.5227 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1218 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1223 -DE/DX = 0.0 ! ! R25 R(22,25) 1.527 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1221 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1226 -DE/DX = 0.0 ! ! R28 R(25,28) 1.5244 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1244 -DE/DX = 0.0 ! ! R30 R(28,30) 1.1241 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4835 -DE/DX = 0.0 ! ! R32 R(31,32) 1.3947 -DE/DX = 0.0 ! ! R33 R(31,33) 1.3947 -DE/DX = 0.0 ! ! R34 R(32,34) 1.4663 -DE/DX = -0.0001 ! ! R35 R(32,35) 1.0738 -DE/DX = 0.0 ! ! R36 R(33,36) 1.4663 -DE/DX = 0.0 ! ! R37 R(33,37) 1.0738 -DE/DX = 0.0 ! ! R38 R(34,38) 1.454 -DE/DX = 0.0001 ! ! R39 R(34,39) 1.0771 -DE/DX = 0.0 ! ! R40 R(36,38) 1.4542 -DE/DX = -0.0001 ! ! R41 R(36,40) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1307 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.0824 -DE/DX = 0.0 ! ! A3 A(2,1,38) 110.097 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.2673 -DE/DX = 0.0 ! ! A5 A(3,1,38) 93.1593 -DE/DX = 0.0 ! ! A6 A(4,1,38) 120.2238 -DE/DX = 0.0 ! ! A7 A(1,4,5) 105.2305 -DE/DX = 0.0 ! ! A8 A(1,4,6) 112.6984 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.4366 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.3836 -DE/DX = 0.0 ! ! A11 A(5,4,7) 106.2204 -DE/DX = 0.0 ! ! A12 A(6,4,7) 114.2029 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.0383 -DE/DX = 0.0 ! ! A14 A(4,7,9) 110.1367 -DE/DX = 0.0 ! ! A15 A(4,7,10) 110.0845 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.1235 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.6733 -DE/DX = 0.0 ! ! A18 A(9,7,10) 111.6972 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.1026 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.6519 -DE/DX = 0.0 ! ! A21 A(7,10,13) 113.9512 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.198 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.6767 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.9731 -DE/DX = 0.0 ! ! A25 A(10,13,14) 107.2567 -DE/DX = 0.0 ! ! A26 A(10,13,15) 111.2431 -DE/DX = 0.0 ! ! A27 A(10,13,16) 113.6113 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.4054 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.7856 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.2426 -DE/DX = 0.0 ! ! A31 A(13,16,17) 108.1532 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.7595 -DE/DX = 0.0 ! ! A33 A(13,16,19) 113.664 -DE/DX = 0.0 ! ! A34 A(17,16,18) 105.8176 -DE/DX = 0.0 ! ! A35 A(17,16,19) 107.6501 -DE/DX = 0.0 ! ! A36 A(18,16,19) 111.419 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.4996 -DE/DX = 0.0 ! ! A38 A(16,19,21) 108.1677 -DE/DX = 0.0 ! ! A39 A(16,19,22) 114.7435 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.8853 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.5597 -DE/DX = 0.0 ! ! A42 A(21,19,22) 108.7012 -DE/DX = 0.0 ! ! A43 A(19,22,23) 110.9097 -DE/DX = 0.0 ! ! A44 A(19,22,24) 107.801 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.405 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.1462 -DE/DX = 0.0 ! ! A47 A(23,22,25) 110.055 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.3937 -DE/DX = 0.0 ! ! A49 A(22,25,26) 106.1082 -DE/DX = 0.0 ! ! A50 A(22,25,27) 113.8612 -DE/DX = 0.0 ! ! A51 A(22,25,28) 110.9978 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.1594 -DE/DX = 0.0 ! ! A53 A(26,25,28) 105.5164 -DE/DX = 0.0 ! ! A54 A(27,25,28) 112.5492 -DE/DX = 0.0 ! ! A55 A(25,28,29) 111.5194 -DE/DX = 0.0 ! ! A56 A(25,28,30) 108.9333 -DE/DX = 0.0 ! ! A57 A(25,28,31) 105.5091 -DE/DX = 0.0 ! ! A58 A(29,28,30) 107.624 -DE/DX = 0.0 ! ! A59 A(29,28,31) 114.7196 -DE/DX = 0.0 ! ! A60 A(30,28,31) 108.3958 -DE/DX = 0.0 ! ! A61 A(28,31,32) 123.4552 -DE/DX = 0.0 ! ! A62 A(28,31,33) 123.4849 -DE/DX = 0.0 ! ! A63 A(32,31,33) 112.9634 -DE/DX = 0.0 ! ! A64 A(31,32,34) 115.5791 -DE/DX = 0.0 ! ! A65 A(31,32,35) 123.67 -DE/DX = 0.0 ! ! A66 A(34,32,35) 120.6364 -DE/DX = 0.0 ! ! A67 A(31,33,36) 115.5714 -DE/DX = 0.0 ! ! A68 A(31,33,37) 123.6725 -DE/DX = 0.0 ! ! A69 A(36,33,37) 120.6412 -DE/DX = 0.0 ! ! A70 A(32,34,38) 120.57 -DE/DX = 0.0 ! ! A71 A(32,34,39) 119.3201 -DE/DX = 0.0 ! ! A72 A(38,34,39) 119.8863 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.5736 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.3226 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.8788 -DE/DX = 0.0 ! ! A76 A(1,38,34) 119.7908 -DE/DX = 0.0 ! ! A77 A(1,38,36) 119.7821 -DE/DX = 0.0 ! ! A78 A(34,38,36) 83.2181 -DE/DX = 0.0001 ! ! D1 D(2,1,4,5) 137.9705 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 21.2576 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -107.7996 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 16.3269 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -100.386 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 130.5567 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -95.5135 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 147.7736 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 18.7164 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 122.7599 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -137.4027 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) -126.6266 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -26.7892 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -2.3506 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 97.4868 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 40.8812 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 159.3721 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -77.0315 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 154.4825 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -87.0266 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 36.5699 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -87.3599 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 31.131 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 154.7274 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 49.7219 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -65.6425 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 171.9193 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -69.0307 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 175.6048 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 53.1666 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 172.4047 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 57.0403 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -65.3979 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 88.2157 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -27.7647 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -151.5325 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -150.457 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 93.5626 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -30.2051 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -34.5942 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -150.5745 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 85.6577 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -144.2195 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -29.2219 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 96.3043 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -24.8355 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 90.1621 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -144.3117 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 90.9315 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -154.0709 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -28.5447 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -31.0925 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 85.0434 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -153.4359 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -150.8545 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -34.7186 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 86.8021 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 93.5461 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -150.318 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -28.7973 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -59.1477 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 57.8617 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 177.892 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 178.002 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -64.9887 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 55.0416 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 62.0814 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 179.0908 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -60.8789 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 42.154 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 159.769 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -71.994 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -81.2941 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 36.3208 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 164.5578 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 161.2392 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -81.1458 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 47.0912 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) 134.6865 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -106.6721 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 9.5228 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 20.1679 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 138.8093 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -104.9958 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -96.3716 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 22.2698 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 138.4647 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 64.291 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -111.8824 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -58.8587 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 124.968 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -179.148 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 4.6787 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) 176.4789 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) -7.3986 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) -6.9869 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) 169.1356 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) -176.482 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) 7.4037 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) 6.985 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) -169.1294 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -41.8353 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 143.6038 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) 141.915 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) -32.6459 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) 41.8346 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -143.6208 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) -141.9237 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 32.6209 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) -167.8574 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) 71.5925 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) 6.6728 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) -113.8773 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) 167.8436 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) -71.5978 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) -6.6707 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) 113.8878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 39 0.558 Angstoms. Leave Link 103 at Tue Nov 17 22:08:04 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 -0.566028 2.005995 1.863571 2 1 0 -1.227129 1.122027 2.074814 3 1 0 -0.967955 2.888242 2.434691 4 6 0 -0.469067 2.140193 0.351705 5 1 0 -0.551477 3.240721 0.147502 6 1 0 -1.316949 1.635483 -0.183162 7 6 0 0.909364 1.721056 -0.130795 8 1 0 1.234162 0.808723 0.436662 9 1 0 0.873901 1.459673 -1.220714 10 6 0 1.917469 2.822054 0.150158 11 1 0 1.805070 3.132780 1.225217 12 1 0 1.669099 3.726896 -0.464731 13 6 0 3.358336 2.422338 -0.118848 14 1 0 3.570371 2.647580 -1.196874 15 1 0 3.504195 1.317250 0.008602 16 6 0 4.372761 3.167809 0.748627 17 1 0 5.291385 3.351475 0.132283 18 1 0 3.973381 4.182496 1.012085 19 6 0 4.797613 2.396512 1.992905 20 1 0 3.945871 1.751141 2.343607 21 1 0 5.633920 1.705511 1.707508 22 6 0 5.257660 3.265741 3.155444 23 1 0 6.132749 3.901562 2.858155 24 1 0 4.416899 3.961559 3.417306 25 6 0 5.615146 2.420491 4.375950 26 1 0 6.184992 1.535955 3.986001 27 1 0 6.280752 2.944838 5.112280 28 6 0 4.363016 1.844157 5.027011 29 1 0 4.492989 0.756254 5.279657 30 1 0 4.164326 2.395030 5.986569 31 6 0 3.255908 2.133830 4.083013 32 6 0 3.178874 1.593866 2.799353 33 6 0 2.225798 3.033043 4.357802 34 6 0 1.969767 1.931978 2.041808 35 1 0 3.965170 1.019136 2.347060 36 6 0 1.178367 3.127090 3.335947 37 1 0 2.208015 3.672585 5.220247 38 6 0 0.667327 1.929650 2.688177 39 1 0 2.041599 2.096929 0.979844 40 1 0 0.726186 4.082828 3.130489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123868 0.000000 3 H 1.125203 1.821044 0.000000 4 C 1.520905 2.140193 2.268765 0.000000 5 H 2.114155 2.942772 2.351368 1.122342 0.000000 6 H 2.211398 2.317361 2.923073 1.122372 1.808887 7 C 2.497093 3.128603 3.386498 1.519393 2.126237 8 H 2.590409 2.973156 3.628476 2.163567 3.030963 9 H 3.447416 3.922861 4.335347 2.176964 2.660047 10 C 3.125619 4.059913 3.680916 2.490203 2.504193 11 H 2.701712 3.736199 3.035176 2.630581 2.593537 12 H 3.657634 4.650029 4.007997 2.784950 2.354178 13 C 4.416329 5.246852 5.045238 3.866529 4.003415 14 H 5.185340 6.003938 5.817438 4.355755 4.375933 15 H 4.525704 5.166505 5.324852 4.072071 4.490824 16 C 5.194666 6.107600 5.607515 4.965566 4.961329 17 H 6.254356 7.157856 6.685432 5.890515 5.843931 18 H 5.105724 6.127085 5.302424 4.933806 4.701997 19 C 5.379394 6.158615 5.803339 5.522423 5.721098 20 H 4.544516 5.218043 5.044501 4.859086 5.221864 21 H 6.209187 6.895605 6.746288 6.266865 6.561221 22 C 6.096822 6.914894 6.278556 6.474814 6.541743 23 H 7.032495 7.906153 7.185133 7.277959 7.243150 24 H 5.573858 6.459124 5.578010 6.048798 5.991326 25 C 6.685115 7.334709 6.879280 7.300052 7.521953 26 H 7.092385 7.665736 7.443111 7.605900 7.938533 27 H 7.636356 8.301634 7.727641 8.298831 8.450794 28 C 5.859097 6.362913 6.019094 6.730167 7.064859 29 H 6.230983 6.566929 6.516220 7.128956 7.613030 30 H 6.287027 6.781604 6.260943 7.299655 7.553058 31 C 4.421477 5.015400 4.596425 5.272395 5.586558 32 C 3.881988 4.490039 4.359424 4.426842 4.864151 33 C 3.882049 4.559245 3.730868 4.910019 5.048070 34 C 2.543129 3.298069 3.114323 2.974511 3.414363 35 H 4.662554 5.200450 5.276075 4.990057 5.493049 36 C 2.543159 3.375966 2.340088 3.548761 3.629250 37 H 4.662629 5.310302 4.296661 5.763479 5.790858 38 C 1.485587 2.148822 1.912408 2.606688 3.107961 39 H 2.754808 3.582455 3.435138 2.588412 2.953827 40 H 2.754657 3.700843 2.186615 3.595011 3.352578 6 7 8 9 10 6 H 0.000000 7 C 2.228572 0.000000 8 H 2.752432 1.122432 0.000000 9 H 2.430483 1.121384 1.816705 0.000000 10 C 3.461287 1.519015 2.145343 2.196453 0.000000 11 H 3.737972 2.152678 2.519722 3.106275 1.124694 12 H 3.656470 2.170738 3.085031 2.518760 1.121836 13 C 4.741473 2.547431 2.724786 2.883270 1.519288 14 H 5.092921 3.012628 3.392301 2.946632 2.139398 15 H 4.835439 2.629760 2.365350 2.906879 2.191386 16 C 5.965656 3.855074 3.938707 4.363261 2.550720 17 H 6.834780 4.682903 4.797842 4.992362 3.415248 18 H 5.991951 4.093050 4.383694 4.691047 2.611607 19 C 6.534700 4.481609 4.200136 5.157570 3.445581 20 H 5.839111 3.917135 3.446441 4.714481 3.173718 21 H 7.203757 5.069618 4.666599 5.593987 4.181389 22 C 7.551788 5.665076 5.442173 6.452129 4.515028 23 H 8.359589 6.400951 6.278968 7.089109 5.125151 24 H 7.158981 5.469157 5.380932 6.350078 4.268475 25 C 8.334007 6.553193 6.108093 7.397649 5.629510 26 H 8.583178 6.694365 6.134932 7.437969 5.880433 27 H 9.353137 7.605214 7.203642 8.458520 6.608780 28 C 7.710476 6.208529 5.650942 7.166297 5.542623 29 H 8.023143 6.560961 5.837577 7.473113 6.100213 30 H 8.287754 6.962123 6.473306 7.977889 6.268525 31 C 6.273725 4.840747 4.374842 5.853030 4.210988 32 C 5.395327 3.708453 3.159219 4.635930 3.180852 33 C 5.926599 4.858169 4.615872 5.951718 4.224198 34 C 3.980063 2.426757 2.092680 3.473909 2.091246 35 H 5.889201 3.996299 3.339505 4.741205 3.502852 36 C 4.564605 3.750679 3.712653 4.861701 3.284595 37 H 6.765499 5.841969 5.659751 6.939943 5.149137 38 C 3.502639 2.837023 2.578197 3.942459 2.966611 39 H 3.584043 1.629956 1.614459 2.571394 1.108870 40 H 4.598280 4.030818 4.270188 5.082886 3.448344 11 12 13 14 15 11 H 0.000000 12 H 1.796493 0.000000 13 C 2.173448 2.162182 0.000000 14 H 3.036154 2.305600 1.121531 0.000000 15 H 2.768271 3.065618 1.121934 1.796477 0.000000 16 C 2.611781 3.015726 1.528822 2.167819 2.174077 17 H 3.660153 3.690301 2.159408 2.285611 2.710612 18 H 2.418449 2.774575 2.180698 2.719905 3.071929 19 C 3.175964 4.194937 2.555717 3.426930 2.602921 20 H 2.782580 4.119959 2.619043 3.671458 2.415696 21 H 4.114583 4.952214 3.004613 3.685263 2.751864 22 C 3.957755 5.118212 3.878111 4.708687 4.095591 23 H 4.688957 5.567427 4.329898 4.957974 4.659176 24 H 3.509099 4.761899 3.999268 4.871735 4.409610 25 C 4.995112 6.380452 5.029553 5.940458 4.974634 26 H 5.418071 6.708392 5.062158 5.910511 4.801480 27 H 5.930962 7.278874 6.014834 6.873132 6.033725 28 C 4.759965 6.400087 5.274802 6.325386 5.118557 29 H 5.413988 7.056703 5.762563 6.809831 5.392259 30 H 5.364777 7.044096 6.158448 7.212379 6.110112 31 C 3.357057 5.073243 4.213000 5.314135 4.162844 32 C 2.594899 4.181325 3.038827 4.151315 2.823232 33 C 3.162285 4.903893 4.657897 5.728078 4.847038 34 C 1.461462 3.097559 2.614768 3.682809 2.620360 35 H 3.223671 4.528805 2.901366 3.920097 2.402031 36 C 2.201810 3.878883 4.145425 5.147628 4.444797 37 H 4.051421 5.710722 5.602882 6.639735 5.864207 38 C 2.209578 3.764899 3.919651 4.902724 3.950060 39 H 1.090478 2.209603 1.745512 2.716332 1.921040 40 H 2.386764 3.733815 4.499293 5.373583 5.011180 16 17 18 19 20 16 C 0.000000 17 H 1.121375 0.000000 18 H 1.121831 1.789352 0.000000 19 C 1.524345 2.148879 2.197978 0.000000 20 H 2.175579 3.043260 2.772218 1.124704 0.000000 21 H 2.155989 2.303879 3.062100 1.121759 1.804497 22 C 2.566204 3.024564 2.661541 1.522727 2.161916 23 H 2.843600 2.905317 2.854780 2.190074 3.109905 24 H 2.784571 3.453737 2.455730 2.150170 2.502128 25 C 3.906338 4.356634 4.137106 2.519492 2.713840 26 H 4.053113 4.352676 4.554073 2.576395 2.785215 27 H 4.767768 5.093581 4.864911 3.497265 3.813415 28 C 4.478473 5.205020 4.662539 3.114445 2.717226 29 H 5.134227 5.819628 5.497390 3.685916 3.147941 30 H 5.298743 6.038022 5.289328 4.043564 3.705872 31 C 3.665325 4.608046 3.760638 2.610442 1.909983 32 C 2.847480 3.829511 3.244468 1.978614 0.905939 33 C 4.201638 5.230128 3.945771 3.551358 2.942602 34 C 2.995660 4.085879 3.184278 2.866164 2.007180 35 H 2.708858 3.479064 3.433521 1.647892 0.732267 36 C 4.110965 5.218307 3.785012 3.928924 3.246083 37 H 4.993627 5.957991 4.591857 4.330140 3.871324 38 C 4.361781 5.471388 4.337578 4.214335 3.301431 39 H 2.575764 3.585157 2.842957 2.951551 2.367630 40 H 4.450622 5.510459 3.878381 4.551293 4.052446 21 22 23 24 25 21 H 0.000000 22 C 2.161575 0.000000 23 H 2.528925 1.121798 0.000000 24 H 3.081282 1.122324 1.805655 0.000000 25 C 2.762632 1.527049 2.182931 2.174784 0.000000 26 H 2.350311 2.131181 2.621234 3.055016 1.122137 27 H 3.680597 2.231346 2.453224 2.716727 1.122565 28 C 3.557178 2.514767 3.474019 2.660347 1.524424 29 H 3.868212 3.375578 4.294817 3.707846 2.201274 30 H 4.576626 3.157339 3.991404 3.019755 2.167861 31 C 3.388425 2.479640 3.591848 2.265317 2.394575 32 C 2.689208 2.691341 3.748906 2.742361 3.017348 33 C 4.516824 3.269862 4.274054 2.558829 3.444304 34 C 3.686334 3.718783 4.677190 3.464051 4.356105 35 H 1.914383 2.715004 3.642526 3.163438 2.966920 36 C 4.952237 4.085637 5.037260 3.345302 4.611496 37 H 5.286354 3.705302 4.586442 2.865881 3.726810 38 C 5.067444 4.803605 5.812759 4.326612 5.250753 39 H 3.686118 4.054923 4.849975 3.880736 4.940492 40 H 5.635810 4.604617 5.416451 3.703827 5.311917 26 27 28 29 30 26 H 0.000000 27 H 1.806274 0.000000 28 C 2.120916 2.212799 0.000000 29 H 2.268117 2.830903 1.124391 0.000000 30 H 2.970417 2.354980 1.124140 1.814754 0.000000 31 C 2.991053 3.296484 1.483486 2.204550 2.125317 32 C 3.232372 4.098341 2.535211 2.929232 3.430936 33 C 4.249086 4.125490 2.535546 3.342715 2.611098 34 C 4.658846 5.388717 3.827112 4.269970 4.537802 35 H 2.807283 4.088605 2.832151 2.991292 3.895995 36 C 5.293446 5.405821 3.827219 4.515041 4.059268 37 H 4.680267 4.138654 2.832758 3.705351 2.458973 38 C 5.681898 6.198178 4.374422 4.767422 4.829592 39 H 5.149697 5.980501 4.672518 5.127876 5.446295 40 H 6.084161 6.006306 4.672790 5.465695 4.777725 31 32 33 34 35 31 C 0.000000 32 C 1.394732 0.000000 33 C 1.394711 2.325585 0.000000 34 C 2.421037 1.466334 2.577154 0.000000 35 H 2.181543 1.073846 3.335314 2.215422 0.000000 36 C 2.420919 2.576963 1.466337 1.931166 3.631479 37 H 2.181547 3.335321 1.073844 3.631659 4.287609 38 C 2.947542 2.536331 2.536523 1.454011 3.438192 39 H 3.332501 2.203878 3.510105 1.077096 2.594425 40 H 3.332474 3.510022 2.203901 2.712540 4.526697 36 37 38 39 40 36 C 0.000000 37 H 2.215474 0.000000 38 C 1.454176 3.438447 0.000000 39 H 2.712494 4.526743 2.198865 0.000000 40 H 1.077086 2.594456 2.198926 3.209265 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): 0.9759374 0.4547374 0.3436346 Leave Link 202 at Tue Nov 17 22:08:04 2009, MaxMem= 104857600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-2-2-3\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\LMT09\ 17-Nov-2009\0\\#p oniom(CAS(6,6,nroot=2)/6-31G(d):am1) guess=read nosy mm pop=full opt=conical\\oniom calc of bchdt at con s1\\0,1\C,-0.56602 83454,2.0059951958,1.8635714386\H,-1.2271293589,1.1220265114,2.0748144 102\H,-0.9679551032,2.8882422229,2.4346910613\C,-0.4690674477,2.140193 4028,0.3517050126\H,-0.5514767561,3.2407207358,0.1475019562\H,-1.31694 89202,1.6354832598,-0.1831622006\C,0.9093640828,1.7210562516,-0.130795 1551\H,1.234162237,0.8087227889,0.4366622085\H,0.8739014706,1.45967254 28,-1.2207135547\C,1.9174687842,2.8220539125,0.1501582707\H,1.80507030 05,3.1327804983,1.2252172261\H,1.6690990898,3.7268960507,-0.464730707\ C,3.3583362105,2.4223376493,-0.1188482596\H,3.5703708823,2.6475802667, -1.196873811\H,3.5041945319,1.3172501842,0.0086020987\C,4.3727610493,3 .167809064,0.748626686\H,5.2913850006,3.3514750483,0.1322832199\H,3.97 33806404,4.1824956502,1.012085014\C,4.7976127146,2.396511836,1.9929053 027\H,3.9458713921,1.751140786,2.3436068081\H,5.6339197155,1.705511045 7,1.7075079142\C,5.2576595386,3.2657411398,3.1554437745\H,6.1327489977 ,3.9015624126,2.8581546558\H,4.4168994384,3.9615589962,3.4173056036\C, 5.615145526,2.4204911897,4.3759503888\H,6.1849919257,1.535954575,3.986 0009171\H,6.2807519113,2.9448379495,5.1122800829\C,4.3630160377,1.8441 569305,5.0270106529\H,4.4929891277,0.7562539576,5.2796572405\H,4.16432 56918,2.3950298806,5.9865692082\C,3.2559081753,2.1338301764,4.08301308 02\C,3.1788739646,1.5938660541,2.7993532376\C,2.225797606,3.0330425883 ,4.3578019389\C,1.9697669391,1.9319780601,2.0418081335\H,3.965170258,1 .0191362598,2.3470596057\C,1.1783672329,3.1270901561,3.3359468753\H,2. 2080149183,3.6725853574,5.2202465679\C,0.6673274492,1.9296503408,2.688 1773855\H,2.0415992393,2.0969290691,0.9798440389\H,0.7261863921,4.0828 27723,3.1304891926\\Version=EM64L-GDVRevH.01\HF=0.2136851\RMSD=4.240e- 09\RMSF=2.287e-05\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. TO DRY ONE'S EYES AND LAUGH AT A FALL, AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 3 hours 38 minutes 56.0 seconds. File lengths (MBytes): RWF= 419 Int= 0 D2E= 0 Chk= 140 Scr= 1 Normal termination of Gaussian DV at Tue Nov 17 22:08:06 2009.