Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.2536344.cx1/Gau-14968.inp -scrdir=/tmp/pbs.2536344.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 14969. 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 7-May-2009 ****************************************** %chk=/work/alasoro/ONIOM/oniom_bicyclo_exc_cas_opt_gdv_1.chk %mem=1200mb %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------------- #p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=read nosymm opt ----------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,52=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 1/14=-1,18=20,19=15,38=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=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=1000000,38=6/10; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=2,35=1,38=6/2; 6/7=3,28=1/1; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 1/14=-1,18=20,19=15,52=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=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=1000000,23=1,38=5/10; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=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=2,35=1,38=5/2; 7/7=1,30=1,33=-1/1,2,3,16; 1/14=-1,18=20,19=15,52=2,53=3015/20; 7/9=1,44=-1/16; 1/14=-1,18=20,19=15,52=2/3(-18); 2/9=110,15=1/2; 99//99; Leave Link 1 at Thu May 7 12:02:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ONIOM: restoring gridpoint 3 on chk file. ------------------------------------------------------ essai oniom 3 --- > calcul des orbitale en vue du cass ------------------------------------------------------ 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 -0.03509 1.01089 1.33042 L H 38 0. 0. H 0 0.36599 0.23539 0.71184 L H 0 -0.93573 0.66048 1.78973 L C 0 -0.32313 2.28569 0.48418 L H 0 -0.70253 3.04786 1.1323 L H 0 -1.04859 2.06031 -0.26935 L C 0 0.9839 2.79853 -0.20354 L H 0 1.33201 2.0518 -0.88628 L H 0 0.77291 3.70246 -0.73578 L C 0 2.09308 3.06007 0.85071 L H 0 2.2789 2.14116 1.36644 L H 0 1.77479 3.80638 1.54828 L C 0 3.41538 3.52457 0.15893 L H 0 3.29573 4.49196 -0.28237 L H 0 3.67095 2.8176 -0.6025 L C 0 4.54343 3.52888 1.22066 L H 0 5.49549 3.72718 0.77439 L H 0 4.36792 4.26017 1.98178 L C 0 4.45628 2.12745 1.79602 L H 0 3.4794 2.04699 2.22513 L H 0 4.57403 1.43414 0.98957 L C 0 5.46363 1.71415 2.88783 L H 0 5.10857 0.75807 3.2115 L H 0 6.45688 1.63119 2.49862 L C 0 5.52616 2.64649 4.12404 L H 0 5.83626 2.01648 4.9314 L H 0 6.2217 3.44978 3.99814 L C 0 4.17624 3.32193 4.39464 L H 31 0. 0. H 0 4.11433 3.56805 5.4341 L H 0 4.12313 4.21258 3.80404 L C 0 3.00369 2.48855 3.91428 H C 0 2.97279 1.09636 3.76187 H C 0 1.918 3.27291 3.54677 H C 0 1.93822 0.54866 2.96464 H H 0 3.71761 0.47206 4.20951 H C 0 0.91001 2.74244 2.78828 H H 0 1.88039 4.30175 3.83826 H C 0 0.97517 1.41885 2.3995 H H 0 1.8938 -0.50446 2.78061 H H 0 0.08602 3.35357 2.48421 H NAtoms= 40 NQM= 40 NQMF= 0 NMic= 0 NMicF= 0 NTot= 40. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 12 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 1 0 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 12 1 12 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 0 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Leave Link 101 at Thu May 7 12:02:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.557 estimate D2E/DX2 ! ! R4 R(1,38) 1.5264 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.5634 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.5525 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.5629 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.5491 estimate D2E/DX2 ! ! R17 R(16,17) 1.07 estimate D2E/DX2 ! ! R18 R(16,18) 1.07 estimate D2E/DX2 ! ! R19 R(16,19) 1.5174 estimate D2E/DX2 ! ! R20 R(19,20) 1.07 estimate D2E/DX2 ! ! R21 R(19,21) 1.07 estimate D2E/DX2 ! ! R22 R(19,22) 1.542 estimate D2E/DX2 ! ! R23 R(22,23) 1.07 estimate D2E/DX2 ! ! R24 R(22,24) 1.07 estimate D2E/DX2 ! ! R25 R(22,25) 1.5496 estimate D2E/DX2 ! ! R26 R(25,26) 1.07 estimate D2E/DX2 ! ! R27 R(25,27) 1.07 estimate D2E/DX2 ! ! R28 R(25,28) 1.5335 estimate D2E/DX2 ! ! R29 R(28,29) 1.07 estimate D2E/DX2 ! ! R30 R(28,30) 1.07 estimate D2E/DX2 ! ! R31 R(28,31) 1.5166 estimate D2E/DX2 ! ! R32 R(31,32) 1.4008 estimate D2E/DX2 ! ! R33 R(31,33) 1.3889 estimate D2E/DX2 ! ! R34 R(32,34) 1.4163 estimate D2E/DX2 ! ! R35 R(32,35) 1.07 estimate D2E/DX2 ! ! R36 R(33,36) 1.3685 estimate D2E/DX2 ! ! R37 R(33,37) 1.07 estimate D2E/DX2 ! ! R38 R(34,38) 1.4157 estimate D2E/DX2 ! ! R39 R(34,39) 1.07 estimate D2E/DX2 ! ! R40 R(36,38) 1.381 estimate D2E/DX2 ! ! R41 R(36,40) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0461 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.398 estimate D2E/DX2 ! ! A3 A(2,1,38) 110.5189 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2259 estimate D2E/DX2 ! ! A5 A(3,1,38) 110.1186 estimate D2E/DX2 ! ! A6 A(4,1,38) 106.5155 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.6383 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.6165 estimate D2E/DX2 ! ! A9 A(1,4,7) 110.6705 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.6457 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.2216 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.0338 estimate D2E/DX2 ! ! A13 A(4,7,8) 108.8894 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.3338 estimate D2E/DX2 ! ! A15 A(4,7,10) 110.723 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.6528 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.5682 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.6544 estimate D2E/DX2 ! ! A19 A(7,10,11) 107.8603 estimate D2E/DX2 ! ! A20 A(7,10,12) 110.3461 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.7299 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.6594 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.7624 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4474 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.8934 estimate D2E/DX2 ! ! A26 A(10,13,15) 108.7043 estimate D2E/DX2 ! ! A27 A(10,13,16) 108.2725 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.3042 estimate D2E/DX2 ! ! A29 A(14,13,16) 111.1977 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.3987 estimate D2E/DX2 ! ! A31 A(13,16,17) 111.2588 estimate D2E/DX2 ! ! A32 A(13,16,18) 111.7143 estimate D2E/DX2 ! ! A33 A(13,16,19) 102.4438 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.4188 estimate D2E/DX2 ! ! A35 A(17,16,19) 112.3589 estimate D2E/DX2 ! ! A36 A(18,16,19) 110.6141 estimate D2E/DX2 ! ! A37 A(16,19,20) 105.8988 estimate D2E/DX2 ! ! A38 A(16,19,21) 107.8375 estimate D2E/DX2 ! ! A39 A(16,19,22) 118.5875 estimate D2E/DX2 ! ! A40 A(20,19,21) 110.7326 estimate D2E/DX2 ! ! A41 A(20,19,22) 106.9971 estimate D2E/DX2 ! ! A42 A(21,19,22) 106.7438 estimate D2E/DX2 ! ! A43 A(19,22,23) 103.7038 estimate D2E/DX2 ! ! A44 A(19,22,24) 111.6941 estimate D2E/DX2 ! ! A45 A(19,22,25) 115.4641 estimate D2E/DX2 ! ! A46 A(23,22,24) 110.413 estimate D2E/DX2 ! ! A47 A(23,22,25) 108.0392 estimate D2E/DX2 ! ! A48 A(24,22,25) 107.4199 estimate D2E/DX2 ! ! A49 A(22,25,26) 105.0332 estimate D2E/DX2 ! ! A50 A(22,25,27) 112.5847 estimate D2E/DX2 ! ! A51 A(22,25,28) 111.7307 estimate D2E/DX2 ! ! A52 A(26,25,27) 110.0241 estimate D2E/DX2 ! ! A53 A(26,25,28) 112.4142 estimate D2E/DX2 ! ! A54 A(27,25,28) 105.2069 estimate D2E/DX2 ! ! A55 A(25,28,29) 108.8852 estimate D2E/DX2 ! ! A56 A(25,28,30) 108.2354 estimate D2E/DX2 ! ! A57 A(25,28,31) 112.498 estimate D2E/DX2 ! ! A58 A(29,28,30) 109.9908 estimate D2E/DX2 ! ! A59 A(29,28,31) 112.9138 estimate D2E/DX2 ! ! A60 A(30,28,31) 104.1345 estimate D2E/DX2 ! ! A61 A(28,31,32) 126.6991 estimate D2E/DX2 ! ! A62 A(28,31,33) 112.2001 estimate D2E/DX2 ! ! A63 A(32,31,33) 121.0122 estimate D2E/DX2 ! ! A64 A(31,32,34) 117.4958 estimate D2E/DX2 ! ! A65 A(31,32,35) 121.2643 estimate D2E/DX2 ! ! A66 A(34,32,35) 121.2207 estimate D2E/DX2 ! ! A67 A(31,33,36) 120.2339 estimate D2E/DX2 ! ! A68 A(31,33,37) 119.895 estimate D2E/DX2 ! ! A69 A(36,33,37) 119.8557 estimate D2E/DX2 ! ! A70 A(32,34,38) 118.9424 estimate D2E/DX2 ! ! A71 A(32,34,39) 120.5146 estimate D2E/DX2 ! ! A72 A(38,34,39) 120.5368 estimate D2E/DX2 ! ! A73 A(33,36,38) 119.5234 estimate D2E/DX2 ! ! A74 A(33,36,40) 120.2214 estimate D2E/DX2 ! ! A75 A(38,36,40) 120.2464 estimate D2E/DX2 ! ! A76 A(1,38,34) 124.4405 estimate D2E/DX2 ! ! A77 A(1,38,36) 114.9665 estimate D2E/DX2 ! ! A78 A(34,38,36) 120.5862 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.808 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 61.3979 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -58.9007 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.658 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -59.1361 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -179.4347 estimate D2E/DX2 ! ! D7 D(38,1,4,5) -58.7871 estimate D2E/DX2 ! ! D8 D(38,1,4,6) -178.5812 estimate D2E/DX2 ! ! D9 D(38,1,4,7) 61.1202 estimate D2E/DX2 ! ! D10 D(2,1,38,34) -30.1419 estimate D2E/DX2 ! ! D11 D(2,1,38,36) 148.9112 estimate D2E/DX2 ! ! D12 D(3,1,38,34) 90.4004 estimate D2E/DX2 ! ! D13 D(3,1,38,36) -90.5464 estimate D2E/DX2 ! ! D14 D(4,1,38,34) -150.0847 estimate D2E/DX2 ! ! D15 D(4,1,38,36) 28.9684 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 63.2058 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -177.0083 estimate D2E/DX2 ! ! D18 D(1,4,7,10) -56.0882 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -177.2371 estimate D2E/DX2 ! ! D20 D(5,4,7,9) -57.4512 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 63.4689 estimate D2E/DX2 ! ! D22 D(6,4,7,8) -57.4402 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 62.3457 estimate D2E/DX2 ! ! D24 D(6,4,7,10) -176.7341 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 59.1077 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -60.6593 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 178.0071 estimate D2E/DX2 ! ! D28 D(8,7,10,11) -60.3796 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 179.8534 estimate D2E/DX2 ! ! D30 D(8,7,10,13) 58.5198 estimate D2E/DX2 ! ! D31 D(9,7,10,11) 179.8377 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 60.0707 estimate D2E/DX2 ! ! D33 D(9,7,10,13) -61.2629 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 67.5348 estimate D2E/DX2 ! ! D35 D(7,10,13,15) -52.652 estimate D2E/DX2 ! ! D36 D(7,10,13,16) -170.2141 estimate D2E/DX2 ! ! D37 D(11,10,13,14) -174.1127 estimate D2E/DX2 ! ! D38 D(11,10,13,15) 65.7005 estimate D2E/DX2 ! ! D39 D(11,10,13,16) -51.8616 estimate D2E/DX2 ! ! D40 D(12,10,13,14) -54.3276 estimate D2E/DX2 ! ! D41 D(12,10,13,15) -174.5144 estimate D2E/DX2 ! ! D42 D(12,10,13,16) 67.9235 estimate D2E/DX2 ! ! D43 D(10,13,16,17) 173.2239 estimate D2E/DX2 ! ! D44 D(10,13,16,18) -65.4531 estimate D2E/DX2 ! ! D45 D(10,13,16,19) 52.9686 estimate D2E/DX2 ! ! D46 D(14,13,16,17) -64.7112 estimate D2E/DX2 ! ! D47 D(14,13,16,18) 56.6117 estimate D2E/DX2 ! ! D48 D(14,13,16,19) 175.0334 estimate D2E/DX2 ! ! D49 D(15,13,16,17) 55.4661 estimate D2E/DX2 ! ! D50 D(15,13,16,18) 176.7891 estimate D2E/DX2 ! ! D51 D(15,13,16,19) -64.7892 estimate D2E/DX2 ! ! D52 D(13,16,19,20) -61.4261 estimate D2E/DX2 ! ! D53 D(13,16,19,21) 57.1503 estimate D2E/DX2 ! ! D54 D(13,16,19,22) 178.4834 estimate D2E/DX2 ! ! D55 D(17,16,19,20) 179.085 estimate D2E/DX2 ! ! D56 D(17,16,19,21) -62.3386 estimate D2E/DX2 ! ! D57 D(17,16,19,22) 58.9945 estimate D2E/DX2 ! ! D58 D(18,16,19,20) 57.7701 estimate D2E/DX2 ! ! D59 D(18,16,19,21) 176.3465 estimate D2E/DX2 ! ! D60 D(18,16,19,22) -62.3204 estimate D2E/DX2 ! ! D61 D(16,19,22,23) 172.404 estimate D2E/DX2 ! ! D62 D(16,19,22,24) -68.6897 estimate D2E/DX2 ! ! D63 D(16,19,22,25) 54.4245 estimate D2E/DX2 ! ! D64 D(20,19,22,23) 52.8796 estimate D2E/DX2 ! ! D65 D(20,19,22,24) 171.7859 estimate D2E/DX2 ! ! D66 D(20,19,22,25) -65.1 estimate D2E/DX2 ! ! D67 D(21,19,22,23) -65.7097 estimate D2E/DX2 ! ! D68 D(21,19,22,24) 53.1966 estimate D2E/DX2 ! ! D69 D(21,19,22,25) 176.3107 estimate D2E/DX2 ! ! D70 D(19,22,25,26) 152.0015 estimate D2E/DX2 ! ! D71 D(19,22,25,27) -88.2819 estimate D2E/DX2 ! ! D72 D(19,22,25,28) 29.8568 estimate D2E/DX2 ! ! D73 D(23,22,25,26) 36.4676 estimate D2E/DX2 ! ! D74 D(23,22,25,27) 156.1841 estimate D2E/DX2 ! ! D75 D(23,22,25,28) -85.6771 estimate D2E/DX2 ! ! D76 D(24,22,25,26) -82.6519 estimate D2E/DX2 ! ! D77 D(24,22,25,27) 37.0646 estimate D2E/DX2 ! ! D78 D(24,22,25,28) 155.2034 estimate D2E/DX2 ! ! D79 D(22,25,28,29) 154.1818 estimate D2E/DX2 ! ! D80 D(22,25,28,30) -86.2716 estimate D2E/DX2 ! ! D81 D(22,25,28,31) 28.2319 estimate D2E/DX2 ! ! D82 D(26,25,28,29) 36.3786 estimate D2E/DX2 ! ! D83 D(26,25,28,30) 155.9253 estimate D2E/DX2 ! ! D84 D(26,25,28,31) -89.5713 estimate D2E/DX2 ! ! D85 D(27,25,28,29) -83.3541 estimate D2E/DX2 ! ! D86 D(27,25,28,30) 36.1925 estimate D2E/DX2 ! ! D87 D(27,25,28,31) 150.6959 estimate D2E/DX2 ! ! D88 D(25,28,31,32) 25.9308 estimate D2E/DX2 ! ! D89 D(25,28,31,33) -150.6448 estimate D2E/DX2 ! ! D90 D(29,28,31,32) -97.8088 estimate D2E/DX2 ! ! D91 D(29,28,31,33) 85.6156 estimate D2E/DX2 ! ! D92 D(30,28,31,32) 142.9038 estimate D2E/DX2 ! ! D93 D(30,28,31,33) -33.6718 estimate D2E/DX2 ! ! D94 D(28,31,32,34) -162.8606 estimate D2E/DX2 ! ! D95 D(28,31,32,35) 15.5637 estimate D2E/DX2 ! ! D96 D(33,31,32,34) 13.4397 estimate D2E/DX2 ! ! D97 D(33,31,32,35) -168.136 estimate D2E/DX2 ! ! D98 D(28,31,33,36) 163.6969 estimate D2E/DX2 ! ! D99 D(28,31,33,37) -14.8709 estimate D2E/DX2 ! ! D100 D(32,31,33,36) -13.0998 estimate D2E/DX2 ! ! D101 D(32,31,33,37) 168.3324 estimate D2E/DX2 ! ! D102 D(31,32,34,38) -1.795 estimate D2E/DX2 ! ! D103 D(31,32,34,39) 177.3064 estimate D2E/DX2 ! ! D104 D(35,32,34,38) 179.7799 estimate D2E/DX2 ! ! D105 D(35,32,34,39) -1.1186 estimate D2E/DX2 ! ! D106 D(31,33,36,38) 0.4902 estimate D2E/DX2 ! ! D107 D(31,33,36,40) -178.4321 estimate D2E/DX2 ! ! D108 D(37,33,36,38) 179.0586 estimate D2E/DX2 ! ! D109 D(37,33,36,40) 0.1363 estimate D2E/DX2 ! ! D110 D(32,34,38,1) 168.5596 estimate D2E/DX2 ! ! D111 D(32,34,38,36) -10.4433 estimate D2E/DX2 ! ! D112 D(39,34,38,1) -10.5417 estimate D2E/DX2 ! ! D113 D(39,34,38,36) 170.4554 estimate D2E/DX2 ! ! D114 D(33,36,38,1) -167.8914 estimate D2E/DX2 ! ! D115 D(33,36,38,34) 11.2015 estimate D2E/DX2 ! ! D116 D(40,36,38,1) 11.0306 estimate D2E/DX2 ! ! D117 D(40,36,38,34) -169.8764 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 240 maximum allowed number of steps= 240. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:02:26 2009, MaxMem= 157286400 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 -0.035089 1.010887 1.330420 2 1 0 0.365994 0.235394 0.711838 3 1 0 -0.935727 0.660481 1.789731 4 6 0 -0.323129 2.285691 0.484179 5 1 0 -0.702530 3.047859 1.132295 6 1 0 -1.048587 2.060305 -0.269354 7 6 0 0.983896 2.798525 -0.203538 8 1 0 1.332005 2.051805 -0.886275 9 1 0 0.772907 3.702462 -0.735781 10 6 0 2.093084 3.060075 0.850709 11 1 0 2.278899 2.141164 1.366436 12 1 0 1.774786 3.806383 1.548284 13 6 0 3.415381 3.524574 0.158930 14 1 0 3.295725 4.491963 -0.282365 15 1 0 3.670954 2.817601 -0.602497 16 6 0 4.543434 3.528876 1.220662 17 1 0 5.495493 3.727181 0.774388 18 1 0 4.367924 4.260174 1.981779 19 6 0 4.456281 2.127451 1.796023 20 1 0 3.479403 2.046995 2.225133 21 1 0 4.574031 1.434144 0.989574 22 6 0 5.463634 1.714145 2.887830 23 1 0 5.108574 0.758074 3.211499 24 1 0 6.456876 1.631187 2.498615 25 6 0 5.526159 2.646486 4.124035 26 1 0 5.836259 2.016484 4.931399 27 1 0 6.221698 3.449776 3.998138 28 6 0 4.176245 3.321927 4.394635 29 1 0 4.114326 3.568051 5.434101 30 1 0 4.123134 4.212585 3.804036 31 6 0 3.003688 2.488547 3.914278 32 6 0 2.972790 1.096362 3.761867 33 6 0 1.918003 3.272905 3.546773 34 6 0 1.938222 0.548655 2.964640 35 1 0 3.717611 0.472056 4.209510 36 6 0 0.910010 2.742444 2.788282 37 1 0 1.880394 4.301750 3.838260 38 6 0 0.975169 1.418853 2.399498 39 1 0 1.893799 -0.504464 2.780608 40 1 0 0.086018 3.353573 2.484210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.742708 0.000000 4 C 1.556989 2.174957 2.172798 0.000000 5 H 2.152669 3.037842 2.487203 1.070000 0.000000 6 H 2.165117 2.508800 2.492404 1.070000 1.749182 7 C 2.566517 2.790942 3.497042 1.563415 2.165791 8 H 2.804673 2.605090 3.773513 2.161554 3.034152 9 H 3.488068 3.779119 4.307121 2.167219 2.468831 10 C 2.993061 3.313751 3.976620 2.563611 2.809786 11 H 2.575532 2.778428 3.564466 2.751330 3.125034 12 H 3.337351 3.928906 4.159552 2.801084 2.624024 13 C 4.426822 4.519201 5.458450 3.951845 4.258155 14 H 5.080678 5.262142 6.072810 4.307126 4.480261 15 H 4.553585 4.395228 5.621159 4.173307 4.710614 16 C 5.226393 5.343868 6.210695 5.076549 5.268712 17 H 6.186660 6.205502 7.196955 6.001540 6.245404 18 H 5.510777 5.816102 6.412752 5.305409 5.282124 19 C 4.651441 4.635276 5.588004 4.958703 5.282141 20 H 3.771695 3.907080 4.648158 4.188931 4.436732 21 H 4.641046 4.384258 5.621053 4.996272 5.519650 22 C 5.758129 5.736513 6.577830 6.292124 6.548456 23 H 5.482667 5.386424 6.210034 6.267000 6.582943 24 H 6.625335 6.499204 7.489684 7.103154 7.425017 25 C 6.434823 6.639560 7.151864 6.898760 6.921573 26 H 6.960675 7.134478 7.587399 7.601862 7.632345 27 H 7.225807 7.444548 7.992869 7.519160 7.504634 28 C 5.697864 6.132511 6.324640 6.050605 5.875408 29 H 6.371572 6.888858 6.873022 6.770316 6.479061 30 H 5.801764 6.284571 6.501303 5.873979 5.637537 31 C 4.253700 4.721202 4.834720 4.782723 4.667795 32 C 3.868666 4.103575 4.399525 4.798002 4.922496 33 C 3.720687 4.435320 4.249204 3.921319 3.570370 34 C 2.603515 2.764986 3.106847 3.779377 4.071496 35 H 4.760489 4.850057 5.248275 5.787482 5.970064 36 C 2.452930 3.300435 2.956082 2.652950 2.331492 37 H 4.559399 5.348193 5.038437 4.491087 3.945375 38 C 1.526429 2.149387 2.144404 2.470917 2.659725 39 H 2.849551 2.676077 3.216388 4.239495 4.698602 40 H 2.614207 3.597600 2.962939 2.303887 1.594661 6 7 8 9 10 6 H 0.000000 7 C 2.163397 0.000000 8 H 2.459244 1.070000 0.000000 9 H 2.496412 1.070000 1.749259 0.000000 10 C 3.481979 1.552464 2.147781 2.161592 0.000000 11 H 3.708707 2.138685 2.445261 3.020758 1.070000 12 H 3.784710 2.170291 3.033427 2.496300 1.070000 13 C 4.717470 2.563328 2.757165 2.795500 1.562942 14 H 4.978572 2.866793 3.189871 2.682072 2.186437 15 H 4.791508 2.716581 2.477429 3.033055 2.158767 16 C 5.970557 3.902828 4.115118 4.251432 2.522073 17 H 6.833217 4.708848 4.785323 4.958230 3.468031 18 H 6.264632 4.285286 4.724345 4.540960 2.809707 19 C 5.879954 4.062763 4.118440 4.738980 2.710739 20 H 5.169655 3.562414 3.780503 4.339666 2.199376 21 H 5.795758 4.021706 3.796189 4.750859 2.969517 22 C 7.245458 5.549819 5.606090 6.251950 4.161970 23 H 7.191855 5.730522 5.720836 6.561132 4.468301 24 H 8.011103 6.214324 6.156192 6.859956 4.878524 25 C 7.929235 6.275600 6.561081 6.879411 4.761483 26 H 8.628491 7.108065 7.357641 7.784406 5.634933 27 H 8.543955 6.746316 7.051306 7.222407 5.206115 28 C 7.116414 5.622120 6.131144 6.168362 4.119167 29 H 7.839539 6.494208 7.070181 7.017877 5.034972 30 H 6.926147 5.283468 5.870127 5.665173 3.764508 31 C 5.840128 4.596961 5.102017 5.298398 3.246737 32 C 5.775067 4.751578 5.020983 5.644473 3.620068 33 C 4.983360 3.893896 4.635342 4.453766 2.710113 34 C 4.654549 4.001250 4.178098 4.999757 3.286323 35 H 6.730483 5.688642 5.844121 6.600205 4.540757 36 C 3.694666 2.993258 3.762636 3.655058 2.292323 37 H 5.520462 4.404489 5.261579 4.744210 3.242292 38 C 3.410252 2.946077 3.365154 3.884038 2.518351 39 H 4.953579 4.543433 4.505125 5.596393 4.058345 40 H 3.246842 2.887603 3.821944 3.310873 2.604377 11 12 13 14 15 11 H 0.000000 12 H 1.749329 0.000000 13 C 2.159510 2.168242 0.000000 14 H 3.046102 2.476803 1.070000 0.000000 15 H 2.504412 3.032986 1.070000 1.745500 0.000000 16 C 2.659909 2.801742 1.549128 2.177936 2.142672 17 H 3.634893 3.801164 2.178693 2.557459 2.460100 18 H 3.038565 2.667997 2.184313 2.515887 3.040603 19 C 2.219398 3.173421 2.390711 3.355220 2.616475 20 H 1.478999 2.541513 2.540971 3.507015 2.937008 21 H 2.430953 3.711529 2.530284 3.549951 2.294383 22 C 3.555211 4.447409 3.862627 4.739856 4.075991 23 H 3.650241 4.813794 4.454055 5.425443 4.566724 24 H 4.358600 5.249436 4.278987 5.090262 4.334263 25 C 4.290035 4.696025 4.576951 5.272284 5.080470 26 H 5.037789 5.580750 5.559806 6.306001 5.996194 27 H 4.917721 5.089595 4.756104 5.288684 5.298281 28 C 3.763524 3.755452 4.308268 4.900880 5.047870 29 H 4.685157 4.542007 5.321451 5.848222 6.099202 30 H 3.692409 3.281487 3.776383 4.178676 4.644134 31 C 2.671609 2.974024 3.917331 4.659482 4.577639 32 C 2.703920 3.698564 4.367294 5.290577 4.743181 33 C 2.482932 2.073419 3.712541 4.248119 4.527315 34 C 2.281754 3.556061 4.348575 5.285408 4.568910 35 H 3.597066 4.687689 5.080985 6.042730 5.353426 36 C 2.063260 1.848621 3.715118 4.263957 4.373310 37 H 3.307091 2.345321 4.061731 4.361066 5.012896 38 C 1.813467 2.657866 3.925410 4.692694 4.270331 39 H 3.024489 4.485107 5.041979 6.025901 5.063575 40 H 2.743735 1.983162 4.064582 4.387720 4.760965 16 17 18 19 20 16 C 0.000000 17 H 1.070001 0.000000 18 H 1.070000 1.735882 0.000000 19 C 1.517441 2.163986 2.142620 0.000000 20 H 2.082569 2.998717 2.397259 1.070000 0.000000 21 H 2.107662 2.480608 3.002232 1.070000 1.760796 22 C 2.630488 2.918898 2.916123 1.541955 2.118284 23 H 3.458346 3.860675 3.784901 2.074669 2.299659 24 H 2.982557 2.879307 3.397413 2.177681 3.018780 25 C 3.189661 3.519798 2.921431 2.614130 2.855596 26 H 4.210498 4.508142 3.986278 3.427424 3.588813 27 H 3.246105 3.316156 2.856383 3.116817 3.554085 28 C 3.201837 3.874382 2.595943 2.873670 2.611088 29 H 4.235415 4.862702 3.530138 3.927833 3.607522 30 H 2.705168 3.361213 1.839241 2.913913 2.756285 31 C 3.272410 4.195499 2.955394 2.593727 1.809553 32 C 3.852502 4.712777 3.889064 2.669912 1.876676 33 C 3.516988 4.548727 3.070182 3.289384 2.384860 34 C 4.325541 5.249229 4.543659 3.193569 2.273133 35 H 4.354233 5.055370 4.442469 3.018424 2.544588 36 C 4.034560 5.104129 3.861492 3.733475 2.720766 37 H 3.813258 4.773508 3.104200 3.941256 3.200458 38 C 4.309799 5.329417 4.445040 3.603392 2.587693 39 H 5.071669 5.907955 5.427817 3.802985 3.054936 40 H 4.636361 5.685551 4.405574 4.590880 3.645453 21 22 23 24 25 21 H 0.000000 22 C 2.114987 0.000000 23 H 2.383224 1.070000 0.000000 24 H 2.420978 1.070000 1.757398 0.000000 25 C 3.493017 1.549636 2.138504 2.130506 0.000000 26 H 4.179752 2.099150 2.251927 2.540090 1.070001 27 H 3.978572 2.195418 3.017135 2.368785 1.070000 28 C 3.913617 2.552018 2.973616 3.413909 1.533529 29 H 4.951637 3.426528 3.718126 4.225643 2.135141 30 H 3.980482 2.979694 3.640857 3.716731 2.126863 31 C 3.483050 2.775721 2.814068 3.829318 2.536100 32 C 3.219267 2.711070 2.231349 3.744422 3.008944 33 C 4.120048 3.928796 4.076337 4.939154 3.707347 34 C 3.410640 3.713865 3.186837 4.669827 4.314903 35 H 3.468005 2.517582 1.735687 3.431373 2.829540 36 C 4.286263 4.669347 4.663129 5.664497 4.806483 37 H 4.857351 4.520910 4.834420 5.465413 4.014121 38 C 3.865220 4.524598 4.263920 5.486713 5.019225 39 H 3.761602 4.204455 3.480581 5.046008 4.992727 40 H 5.104939 5.636434 5.700143 6.599595 5.725743 26 27 28 29 30 26 H 0.000000 27 H 1.753244 0.000000 28 C 2.178978 2.087447 0.000000 29 H 2.371734 2.552841 1.070000 0.000000 30 H 3.004764 2.241322 1.070000 1.752887 0.000000 31 C 3.046447 3.359551 1.516626 2.169956 2.058548 32 C 3.227055 4.018679 2.608034 3.195108 3.322035 33 C 4.341487 4.330913 2.412660 2.910834 2.410765 34 C 4.606230 5.275679 3.839879 4.466589 4.347736 35 H 2.719384 3.896402 2.892470 3.352938 3.784232 36 C 5.421061 5.493460 3.685710 4.236700 3.676579 37 H 4.697474 4.427001 2.557448 2.841738 2.244773 38 C 5.513427 5.848621 4.224825 4.866433 4.437043 39 H 5.150153 5.987412 4.738767 5.343888 5.316756 40 H 6.390760 6.320427 4.514497 4.997512 4.333376 31 32 33 34 35 31 C 0.000000 32 C 1.400844 0.000000 33 C 1.388881 2.428205 0.000000 34 C 2.408363 1.416293 2.785826 0.000000 35 H 2.159417 1.070000 3.394490 2.172969 0.000000 36 C 2.390778 2.812919 1.368484 2.429204 3.880357 37 H 2.134309 3.387282 1.070001 3.853865 4.263772 38 C 2.748398 2.439373 2.375434 1.415663 3.419584 39 H 3.387503 2.165580 3.854363 1.070000 2.514288 40 H 3.362464 3.880833 2.119367 3.395444 4.946541 36 37 38 39 40 36 C 0.000000 37 H 2.115546 0.000000 38 C 1.381047 3.346724 0.000000 39 H 3.392685 4.921230 2.165242 0.000000 40 H 1.070001 2.439729 2.130940 4.270875 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): 0.9327737 0.4756191 0.3933840 Leave Link 202 at Thu May 7 12:02:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) ONIOM: Cut between C /H 1 and C 38 factor= 0.723886 0.723886 ONIOM: Cut between C /H 28 and C 31 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:02:26 2009, MaxMem= 157286400 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= 585.044556560 ECS= 7.075250744 EG= 0.725782894 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 592.845590198 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 680.2854417063 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:02:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:02:27 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:02:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ exc_cas_opt_gdv_1.chk B after Tr= 5.043469 4.492216 4.180214 Rot= 0.821086 0.506331 0.243402 0.101007 Ang= 69.61 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:02:27 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.144888252740770 DIIS: error= 1.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.144888252740770 IErMin= 1 ErrMin= 1.13D-05 ErrMax= 1.13D-05 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.01D-06 MaxDP=1.06D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.144888170377158 Delta-E= -0.000000082364 Rises=F Damp=F DIIS: error= 7.18D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.144888170377158 IErMin= 2 ErrMin= 7.18D-06 ErrMax= 7.18D-06 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D+01 0.240D+01 Coeff: -0.140D+01 0.240D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=1.65D-04 DE=-8.24D-08 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.144888116179459 Delta-E= -0.000000054198 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.144888116179459 IErMin= 3 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D+00-0.329D+00 0.117D+01 Coeff: 0.155D+00-0.329D+00 0.117D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=8.07D-07 MaxDP=1.96D-05 DE=-5.42D-08 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.144888114253718 Delta-E= -0.000000001926 Rises=F Damp=F DIIS: error= 6.62D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.144888114253718 IErMin= 4 ErrMin= 6.62D-07 ErrMax= 6.62D-07 EMaxC= 1.00D-01 BMatC= 4.65D-11 BMatP= 2.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D+00-0.408D+00-0.317D+00 0.149D+01 Coeff: 0.235D+00-0.408D+00-0.317D+00 0.149D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=1.45D-05 DE=-1.93D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.144888113736329 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 1.21D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.144888113736329 IErMin= 5 ErrMin= 1.21D-07 ErrMax= 1.21D-07 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 4.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.102D+00 0.324D-01-0.390D+00 0.131D+01 Coeff: -0.570D-01 0.102D+00 0.324D-01-0.390D+00 0.131D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.99D-06 DE=-5.17D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.144888113707793 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.144888113707793 IErMin= 6 ErrMin= 5.76D-08 ErrMax= 5.76D-08 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.641D-02 0.808D-02 0.320D-02-0.343D+00 0.133D+01 Coeff: 0.361D-02-0.641D-02 0.808D-02 0.320D-02-0.343D+00 0.133D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=5.53D-07 DE=-2.85D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.144888113706315 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.144888113706315 IErMin= 7 ErrMin= 3.21D-08 ErrMax= 3.21D-08 EMaxC= 1.00D-01 BMatC= 5.74D-14 BMatP= 3.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.349D-02-0.265D-02-0.368D-02 0.135D+00-0.690D+00 Coeff-Com: 0.156D+01 Coeff: -0.198D-02 0.349D-02-0.265D-02-0.368D-02 0.135D+00-0.690D+00 Coeff: 0.156D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=3.20D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.144888113704724 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.144888113704724 IErMin= 8 ErrMin= 1.68D-08 ErrMax= 1.68D-08 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 5.74D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-03-0.104D-02 0.549D-03 0.256D-02-0.446D-01 0.259D+00 Coeff-Com: -0.106D+01 0.185D+01 Coeff: 0.590D-03-0.104D-02 0.549D-03 0.256D-02-0.446D-01 0.259D+00 Coeff: -0.106D+01 0.185D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=2.40D-07 DE=-1.59D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.144888113705406 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.47D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.144888113704724 IErMin= 9 ErrMin= 6.47D-09 ErrMax= 6.47D-09 EMaxC= 1.00D-01 BMatC= 2.97D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-04 0.350D-04-0.138D-03-0.190D-03 0.530D-02-0.175D-01 Coeff-Com: 0.102D+00-0.618D+00 0.153D+01 Coeff: -0.224D-04 0.350D-04-0.138D-03-0.190D-03 0.530D-02-0.175D-01 Coeff: 0.102D+00-0.618D+00 0.153D+01 Gap= 0.331 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=1.16D-07 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=5.99D-09 MaxDP=1.16D-07 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.144888113705 A.U. after 10 cycles Convg = 0.5985D-08 -V/T = 1.0010 KE=-1.446710599171D+02 PE=-1.155653028963D+03 EE= 6.201835352870D+02 Leave Link 502 at Thu May 7 12:02:28 2009, MaxMem= 157286400 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 -- -1.55976 -1.40358 -1.34896 -1.25464 -1.20853 Alpha occ. eigenvalues -- -1.14801 -1.08348 -1.07284 -0.92961 -0.92572 Alpha occ. eigenvalues -- -0.86870 -0.81792 -0.80565 -0.76512 -0.75150 Alpha occ. eigenvalues -- -0.63343 -0.61797 -0.61408 -0.59845 -0.58518 Alpha occ. eigenvalues -- -0.56743 -0.55670 -0.54003 -0.53289 -0.52475 Alpha occ. eigenvalues -- -0.51610 -0.50703 -0.48619 -0.48191 -0.47662 Alpha occ. eigenvalues -- -0.46707 -0.45565 -0.45192 -0.44681 -0.43992 Alpha occ. eigenvalues -- -0.42977 -0.42177 -0.41709 -0.41078 -0.40631 Alpha occ. eigenvalues -- -0.39913 -0.39327 -0.34076 -0.31547 Alpha virt. eigenvalues -- 0.01552 0.02030 0.09987 0.13657 0.13937 Alpha virt. eigenvalues -- 0.14073 0.14323 0.14599 0.15029 0.15182 Alpha virt. eigenvalues -- 0.15227 0.15565 0.15841 0.16103 0.16245 Alpha virt. eigenvalues -- 0.16465 0.16718 0.17032 0.17113 0.17427 Alpha virt. eigenvalues -- 0.17948 0.18000 0.18090 0.18417 0.18506 Alpha virt. eigenvalues -- 0.18668 0.18806 0.18994 0.19121 0.19287 Alpha virt. eigenvalues -- 0.19382 0.19445 0.19632 0.19740 0.19919 Alpha virt. eigenvalues -- 0.20171 0.20493 0.20596 0.20823 0.21142 Alpha virt. eigenvalues -- 0.21238 0.21400 0.21814 0.22506 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55976 -1.40358 -1.34896 -1.25464 -1.20853 1 1 C 1S 0.16555 -0.28236 0.04313 0.30765 0.18364 2 1PX 0.03658 -0.02922 -0.01228 -0.01163 0.03676 3 1PY 0.04033 -0.06323 0.02368 0.05793 -0.01926 4 1PZ 0.02147 -0.00646 -0.04021 -0.03832 0.05173 5 2 H 1S 0.05603 -0.09588 0.01807 0.11071 0.07332 6 3 H 1S 0.05156 -0.09309 0.00998 0.11000 0.07194 7 4 C 1S 0.14218 -0.27793 0.15000 0.35174 -0.03817 8 1PX 0.03713 -0.05021 0.04034 0.02896 -0.02774 9 1PY -0.00795 0.02174 0.01005 -0.03991 -0.05325 10 1PZ 0.02367 -0.02951 -0.01754 0.01602 0.03813 11 5 H 1S 0.06377 -0.11176 0.04968 0.12514 -0.02281 12 6 H 1S 0.03986 -0.08843 0.05201 0.12959 -0.01365 13 7 C 1S 0.14632 -0.22113 0.24913 0.17105 -0.19062 14 1PX 0.00995 0.02414 0.02978 -0.08750 -0.02287 15 1PY -0.00715 0.02011 0.00373 -0.03974 -0.01980 16 1PZ 0.04469 -0.05073 0.03683 0.01996 -0.02158 17 8 H 1S 0.05113 -0.07694 0.09423 0.06149 -0.06543 18 9 H 1S 0.04596 -0.07138 0.09123 0.05513 -0.07716 19 10 C 1S 0.22843 -0.14286 0.30563 -0.11428 -0.18981 20 1PX -0.00414 0.06828 0.04385 -0.09799 0.03493 21 1PY -0.01954 0.01968 0.01242 -0.02785 -0.02631 22 1PZ 0.02381 0.00958 -0.06764 -0.01931 0.02366 23 11 H 1S 0.15226 -0.06643 0.09241 -0.05586 -0.02327 24 12 H 1S 0.11641 -0.06622 0.08728 -0.05689 -0.10665 25 13 C 1S 0.14377 0.02023 0.37786 -0.26374 -0.06021 26 1PX -0.01276 0.04732 0.00030 -0.02218 0.06322 27 1PY -0.01967 0.00022 -0.02877 0.01023 -0.00235 28 1PZ 0.03810 0.01861 0.06351 -0.04753 0.00765 29 14 H 1S 0.04413 0.00174 0.12776 -0.08988 -0.03061 30 15 H 1S 0.05180 0.00692 0.14180 -0.09406 -0.01814 31 16 C 1S 0.15010 0.15414 0.35448 -0.22283 0.10490 32 1PX -0.02942 0.00402 -0.05616 0.05487 0.02352 33 1PY -0.03310 -0.04047 -0.04984 0.01263 -0.04942 34 1PZ 0.00999 0.03059 -0.02850 0.04657 0.01910 35 17 H 1S 0.04437 0.05443 0.11988 -0.07286 0.04403 36 18 H 1S 0.06378 0.06813 0.11783 -0.06519 0.01812 37 19 C 1S 0.20047 0.24787 0.26744 -0.06251 0.22791 38 1PX -0.02301 0.03039 0.01136 0.05590 0.03370 39 1PY 0.01806 0.01463 0.06478 -0.05335 -0.01232 40 1PZ 0.02279 0.04923 -0.04482 0.07976 0.01493 41 20 H 1S 0.15294 0.10210 0.06416 -0.05215 0.07625 42 21 H 1S 0.06767 0.07877 0.10689 -0.03541 0.09068 43 22 C 1S 0.14406 0.29616 0.12757 0.23557 0.19945 44 1PX -0.03758 -0.04154 -0.01587 0.01011 -0.02616 45 1PY 0.02095 0.04534 0.02299 0.03744 -0.00758 46 1PZ -0.00011 0.01880 -0.03859 0.07803 -0.04561 47 23 H 1S 0.06368 0.11465 0.03172 0.08579 0.08959 48 24 H 1S 0.04227 0.09649 0.05037 0.08315 0.07625 49 25 C 1S 0.12741 0.30392 0.03693 0.37421 -0.02967 50 1PX -0.03721 -0.05837 0.01433 -0.04158 0.04586 51 1PY -0.00485 -0.00978 -0.01109 -0.00381 -0.05332 52 1PZ -0.02020 -0.03793 -0.02895 -0.01641 -0.05065 53 26 H 1S 0.04167 0.10380 0.00909 0.13869 -0.00799 54 27 H 1S 0.04066 0.10348 0.01777 0.13526 -0.01369 55 28 C 1S 0.17352 0.29272 -0.07085 0.26819 -0.26157 56 1PX -0.02525 0.01935 0.04862 0.08153 0.05627 57 1PY -0.03576 -0.05164 0.01723 -0.03581 -0.00212 58 1PZ -0.03413 -0.03822 -0.00126 -0.00738 0.00682 59 29 H 1S 0.05243 0.09354 -0.02856 0.09677 -0.10222 60 30 H 1S 0.07254 0.11008 -0.01640 0.08541 -0.11059 61 31 C 1S 0.32263 0.22019 -0.24726 -0.02914 -0.22158 62 1PX -0.03403 0.07826 0.06227 0.11381 0.02288 63 1PY -0.01528 0.00612 0.02178 0.03173 -0.16386 64 1PZ -0.04895 0.00837 0.00826 0.05026 -0.02405 65 32 C 1S 0.26486 0.12730 -0.22703 -0.09100 0.20977 66 1PX -0.03672 0.04867 0.05639 0.05769 -0.05692 67 1PY 0.06644 0.05097 -0.04239 -0.00341 -0.09396 68 1PZ -0.04155 0.01039 0.01458 0.02955 -0.07349 69 33 C 1S 0.30099 0.00746 -0.22713 -0.16540 -0.34967 70 1PX 0.01269 0.08426 -0.01217 0.02405 -0.02956 71 1PY -0.08166 0.00314 0.06831 0.03880 -0.00459 72 1PZ -0.04033 0.04753 -0.00892 0.02997 -0.00163 73 34 C 1S 0.24620 -0.06142 -0.20668 -0.10312 0.39094 74 1PX 0.00224 0.06447 -0.01003 -0.02764 -0.00554 75 1PY 0.08763 -0.01918 -0.05716 -0.03389 0.03188 76 1PZ -0.00040 0.03942 -0.02897 -0.02564 -0.00754 77 35 H 1S 0.07598 0.06257 -0.05797 -0.00238 0.08123 78 36 C 1S 0.32307 -0.20924 -0.15688 -0.10257 -0.13102 79 1PX 0.07255 0.01582 -0.05263 -0.07611 -0.06458 80 1PY -0.04862 0.05157 0.03018 -0.02212 -0.12462 81 1PZ -0.00533 0.05042 -0.05939 -0.05263 -0.04849 82 37 H 1S 0.08396 0.01059 -0.06220 -0.04338 -0.14273 83 38 C 1S 0.31960 -0.27073 -0.14216 0.02852 0.26769 84 1PX 0.04190 0.03929 -0.04865 -0.09405 0.03202 85 1PY 0.05253 -0.03614 -0.00431 -0.02697 -0.12166 86 1PZ 0.01645 0.04202 -0.07311 -0.08928 0.00703 87 39 H 1S 0.06345 -0.02124 -0.05581 -0.02213 0.14303 88 40 H 1S 0.10052 -0.09278 -0.02276 0.00085 -0.05884 6 7 8 9 10 O O O O O Eigenvalues -- -1.14801 -1.08348 -1.07284 -0.92961 -0.92572 1 1 C 1S -0.09810 0.35205 -0.03890 -0.29771 0.18182 2 1PX -0.01548 -0.02138 0.07297 -0.03384 -0.08737 3 1PY -0.00860 -0.00396 -0.04877 0.08364 0.00563 4 1PZ -0.06469 -0.00177 0.09985 -0.05876 -0.05433 5 2 H 1S -0.01759 0.13791 -0.01209 -0.14273 0.06975 6 3 H 1S -0.04434 0.15046 -0.01729 -0.13499 0.10160 7 4 C 1S 0.11609 0.11614 -0.29931 0.26948 0.10382 8 1PX 0.04575 -0.05638 0.01052 -0.01902 -0.08287 9 1PY 0.03856 -0.10610 0.00091 0.11456 -0.07902 10 1PZ -0.07583 0.06357 0.02746 -0.08910 0.06226 11 5 H 1S 0.01558 0.03105 -0.11198 0.13867 0.05149 12 6 H 1S 0.05375 0.05454 -0.13388 0.13969 0.05851 13 7 C 1S 0.31234 -0.24113 -0.08493 0.13275 -0.22215 14 1PX 0.01230 -0.06097 0.12133 -0.16600 -0.01169 15 1PY 0.00515 -0.03769 0.03726 -0.01510 -0.00481 16 1PZ 0.00517 -0.02099 0.01105 -0.05008 0.00735 17 8 H 1S 0.12445 -0.08426 -0.02982 0.04622 -0.09129 18 9 H 1S 0.12565 -0.10084 -0.03213 0.07934 -0.09209 19 10 C 1S 0.16451 -0.22743 0.20817 -0.29762 -0.03110 20 1PX -0.02343 0.09320 0.05804 -0.04642 0.12000 21 1PY -0.00372 0.01361 0.02092 0.01892 0.08221 22 1PZ -0.10176 0.01615 -0.02070 -0.00937 -0.01990 23 11 H 1S 0.02830 -0.08331 0.07639 -0.14680 -0.07625 24 12 H 1S 0.00395 -0.10551 0.06675 -0.09350 0.00234 25 13 C 1S 0.08309 0.14725 0.23955 -0.02115 0.36105 26 1PX -0.06989 0.12291 -0.05890 0.16190 0.00590 27 1PY -0.00860 0.02183 0.00616 0.05103 0.04910 28 1PZ -0.02171 0.03297 -0.00494 0.01522 -0.04916 29 14 H 1S 0.03862 0.05452 0.10345 0.00381 0.18335 30 15 H 1S 0.03667 0.05279 0.08644 -0.01219 0.14713 31 16 C 1S -0.12311 0.30308 -0.05519 0.32475 -0.04919 32 1PX -0.02692 -0.02349 -0.05465 0.04950 -0.06933 33 1PY 0.03273 0.02059 0.07710 0.05871 0.09997 34 1PZ -0.02882 -0.03451 -0.06718 -0.01780 -0.13316 35 17 H 1S -0.05261 0.11891 -0.02519 0.16776 -0.01200 36 18 H 1S -0.04675 0.12603 -0.00746 0.14488 -0.03754 37 19 C 1S -0.15671 -0.02734 -0.30661 -0.10694 -0.29810 38 1PX -0.05814 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-0.05186 -0.16703 0.22677 0.23176 -0.10641 8 1PX 0.03638 0.11145 -0.10581 -0.08781 0.04193 9 1PY -0.02982 0.04868 0.07789 0.04331 -0.05313 10 1PZ -0.08486 -0.05265 -0.00751 -0.02825 -0.05560 11 5 H 1S -0.09135 -0.09482 0.15790 0.10993 -0.10108 12 6 H 1S 0.00196 -0.09944 0.13367 0.14467 -0.03334 13 7 C 1S 0.16729 0.27007 -0.13043 -0.15498 0.14828 14 1PX 0.00458 0.00509 -0.09620 -0.08256 0.00955 15 1PY -0.00598 0.00982 0.00256 -0.03888 -0.02684 16 1PZ -0.08339 -0.12278 -0.00552 0.06720 -0.16104 17 8 H 1S 0.10675 0.15856 -0.07186 -0.09506 0.14771 18 9 H 1S 0.09195 0.15687 -0.03936 -0.09886 0.10115 19 10 C 1S -0.09705 -0.23075 -0.12577 0.05191 -0.23258 20 1PX 0.00704 -0.05394 0.11175 0.08805 0.06326 21 1PY 0.01300 -0.01959 0.04961 -0.05976 -0.04024 22 1PZ -0.10117 -0.14365 -0.04397 0.07489 -0.14105 23 11 H 1S -0.07806 -0.12978 -0.07396 0.11974 -0.08966 24 12 H 1S -0.07662 -0.17104 -0.06855 -0.01887 -0.18213 25 13 C 1S 0.07793 0.08997 0.31116 0.02222 0.15433 26 1PX 0.01068 0.09292 -0.01791 -0.02000 0.01639 27 1PY 0.01853 0.04877 0.01870 -0.04721 -0.07291 28 1PZ -0.04797 -0.08078 -0.13220 0.02869 -0.14850 29 14 H 1S 0.05364 0.07928 0.17728 -0.02308 0.06603 30 15 H 1S 0.04872 0.06881 0.17965 0.01075 0.17387 31 16 C 1S 0.00096 0.10902 -0.26107 -0.07977 -0.22449 32 1PX 0.01340 0.04525 -0.08487 -0.06397 -0.06780 33 1PY 0.02882 0.07284 -0.02918 -0.06570 -0.19782 34 1PZ -0.02823 -0.06212 -0.10849 0.00119 -0.06263 35 17 H 1S 0.01801 0.09361 -0.13332 -0.07708 -0.14439 36 18 H 1S 0.00221 0.03793 -0.15548 -0.06294 -0.20900 37 19 C 1S -0.06556 -0.13403 0.05225 0.05871 0.29843 38 1PX 0.07763 0.08059 0.04531 -0.11229 -0.10132 39 1PY -0.00962 0.02111 -0.16195 0.01321 -0.10062 40 1PZ 0.01232 0.02550 0.04428 -0.02482 -0.09799 41 20 H 1S -0.08355 -0.10332 -0.00454 0.11439 0.14263 42 21 H 1S -0.02147 -0.06986 0.07306 0.02379 0.21341 43 22 C 1S 0.17540 0.12996 0.17625 -0.11101 -0.24491 44 1PX 0.07620 0.04238 -0.03318 0.01219 -0.11500 45 1PY -0.00116 -0.03016 -0.10412 0.09074 0.06174 46 1PZ 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-0.16021 23 11 H 1S -0.00941 -0.05116 0.01245 0.08754 -0.08490 24 12 H 1S 0.08012 0.11672 0.06784 -0.13297 -0.07559 25 13 C 1S 0.03536 0.00714 0.03490 -0.01239 0.02447 26 1PX 0.08989 0.13127 0.06143 0.10657 -0.22084 27 1PY 0.12479 0.27155 0.00205 -0.15798 0.19041 28 1PZ -0.21037 -0.01205 0.23184 -0.01866 0.07164 29 14 H 1S 0.15752 0.18355 -0.05717 -0.12289 0.14352 30 15 H 1S 0.08327 -0.10083 -0.09828 0.10266 -0.16796 31 16 C 1S -0.04613 0.00308 -0.01974 0.03539 0.00063 32 1PX 0.17956 -0.03016 -0.31008 -0.02864 -0.11228 33 1PY 0.04308 0.16115 -0.06105 0.03910 0.10228 34 1PZ -0.10212 -0.11025 0.00413 -0.04894 0.26580 35 17 H 1S 0.13332 0.03753 -0.22998 0.02024 -0.15144 36 18 H 1S -0.06697 0.02267 0.00877 0.01592 0.19318 37 19 C 1S 0.01152 0.02392 -0.02319 -0.07671 0.08527 38 1PX 0.16330 -0.10292 -0.14117 -0.15599 0.03756 39 1PY -0.09830 -0.19809 0.04347 0.00694 0.04551 40 1PZ 0.03235 0.01597 -0.12527 0.04806 0.15923 41 20 H 1S -0.06407 0.10866 0.05873 0.11828 0.01669 42 21 H 1S 0.04994 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O O O O O Eigenvalues -- -0.46707 -0.45565 -0.45192 -0.44681 -0.43992 1 1 C 1S 0.03960 -0.01510 0.01571 0.00653 0.00831 2 1PX 0.19941 -0.05100 -0.09827 -0.02967 0.15359 3 1PY 0.30244 0.10141 0.12942 0.10853 0.01527 4 1PZ -0.10399 0.16193 -0.21875 -0.17931 0.06602 5 2 H 1S -0.04976 -0.17863 0.00297 0.01978 0.01412 6 3 H 1S -0.25409 0.06319 -0.03983 -0.07768 -0.09466 7 4 C 1S 0.01134 0.01063 0.00472 -0.01608 0.00502 8 1PX -0.16407 0.07739 0.05763 -0.09588 -0.10622 9 1PY -0.22927 -0.13497 -0.25138 -0.10827 0.00864 10 1PZ 0.18747 -0.20000 -0.00465 0.26439 -0.05944 11 5 H 1S 0.00708 -0.20222 -0.19044 0.11808 -0.00747 12 6 H 1S 0.03107 0.11415 0.01923 -0.10247 0.10877 13 7 C 1S -0.04769 -0.00024 0.01191 -0.00161 -0.01240 14 1PX 0.16231 -0.05470 -0.03009 0.16639 0.06164 15 1PY 0.17202 -0.17490 0.29384 -0.01764 0.10777 16 1PZ -0.25817 0.05133 0.09428 -0.20944 0.03368 17 8 H 1S 0.05727 0.06406 -0.23874 0.17877 -0.08542 18 9 H 1S 0.18354 -0.14699 0.19293 0.05029 0.05359 19 10 C 1S -0.02673 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0.92297 54 27 H 1S 0.91955 55 28 C 1S 1.20439 56 1PX 0.92260 57 1PY 0.98319 58 1PZ 1.01096 59 29 H 1S 0.90921 60 30 H 1S 0.91098 61 31 C 1S 1.20388 62 1PX 0.94819 63 1PY 0.93035 64 1PZ 0.98225 65 32 C 1S 1.21695 66 1PX 0.98122 67 1PY 0.93335 68 1PZ 0.99044 69 33 C 1S 1.20788 70 1PX 0.94973 71 1PY 0.99692 72 1PZ 1.00308 73 34 C 1S 1.22012 74 1PX 0.94285 75 1PY 0.98339 76 1PZ 0.98670 77 35 H 1S 0.85695 78 36 C 1S 1.20622 79 1PX 0.98413 80 1PY 0.95043 81 1PZ 0.97057 82 37 H 1S 0.86933 83 38 C 1S 1.20711 84 1PX 0.97075 85 1PY 0.93862 86 1PZ 0.97508 87 39 H 1S 0.86523 88 40 H 1S 0.86144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.116491 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.910455 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.910548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162269 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.917578 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.920373 7 C 0.000000 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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 0.869332 0.000000 0.000000 0.000000 38 C 0.000000 4.091556 0.000000 0.000000 39 H 0.000000 0.000000 0.865227 0.000000 40 H 0.000000 0.000000 0.000000 0.861444 Mulliken atomic charges: 1 1 C -0.116491 2 H 0.089545 3 H 0.089452 4 C -0.162269 5 H 0.082422 6 H 0.079627 7 C -0.156707 8 H 0.078718 9 H 0.077561 10 C -0.201437 11 H 0.119445 12 H 0.102331 13 C -0.161409 14 H 0.075136 15 H 0.075611 16 C -0.151477 17 H 0.076599 18 H 0.079814 19 C -0.205360 20 H 0.127941 21 H 0.076552 22 C -0.158309 23 H 0.077715 24 H 0.076913 25 C -0.154947 26 H 0.077033 27 H 0.080447 28 C -0.121130 29 H 0.090787 30 H 0.089019 31 C -0.064662 32 C -0.121959 33 C -0.157607 34 C -0.133052 35 H 0.143048 36 C -0.111341 37 H 0.130668 38 C -0.091556 39 H 0.134773 40 H 0.138556 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062506 2 H 0.000000 3 H 0.000000 4 C -0.000219 5 H 0.000000 6 H 0.000000 7 C -0.000428 8 H 0.000000 9 H 0.000000 10 C 0.020339 11 H 0.000000 12 H 0.000000 13 C -0.010661 14 H 0.000000 15 H 0.000000 16 C 0.004936 17 H 0.000000 18 H 0.000000 19 C -0.000868 20 H 0.000000 21 H 0.000000 22 C -0.003681 23 H 0.000000 24 H 0.000000 25 C 0.002533 26 H 0.000000 27 H 0.000000 28 C 0.058677 29 H 0.000000 30 H 0.000000 31 C -0.064662 32 C 0.021089 33 C -0.026939 34 C 0.001721 35 H 0.000000 36 C 0.027215 37 H 0.000000 38 C -0.091556 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2506 Y= 0.0450 Z= -0.0165 Tot= 0.2552 N-N= 6.802854417063D+02 E-N=-1.155653028911D+03 KE=-1.446710599171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.559755 -2.638853 2 O -1.403583 -2.456392 3 O -1.348961 -2.435203 4 O -1.254641 -2.291100 5 O -1.208526 -2.286618 6 O -1.148014 -2.250463 7 O -1.083479 -2.098856 8 O -1.072838 -2.123841 9 O -0.929614 -1.923832 10 O -0.925718 -1.922147 11 O -0.868698 -1.878255 12 O -0.817922 -1.811650 13 O -0.805649 -1.721983 14 O -0.765117 -1.682376 15 O -0.751498 -1.633766 16 O -0.633428 -1.531195 17 O -0.617972 -1.525160 18 O -0.614085 -1.524571 19 O -0.598454 -1.536332 20 O -0.585181 -1.474725 21 O -0.567426 -1.527528 22 O -0.556700 -1.504166 23 O -0.540033 -1.489087 24 O -0.532887 -1.380203 25 O -0.524754 -1.414132 26 O -0.516098 -1.439685 27 O -0.507029 -1.418962 28 O -0.486189 -1.359203 29 O -0.481907 -1.364479 30 O -0.476624 -1.478952 31 O -0.467072 -1.470320 32 O -0.455645 -1.319524 33 O -0.451921 -1.306338 34 O -0.446809 -1.324490 35 O -0.439925 -1.391004 36 O -0.429772 -1.426091 37 O -0.421767 -1.328206 38 O -0.417094 -1.289770 39 O -0.410781 -1.272283 40 O -0.406306 -1.387429 41 O -0.399129 -1.268314 42 O -0.393274 -1.363808 43 O -0.340759 -1.567890 44 O -0.315475 -1.496346 45 V 0.015516 -1.488913 46 V 0.020301 -1.519328 47 V 0.099868 -1.444516 48 V 0.136568 -1.318321 49 V 0.139372 -1.252621 50 V 0.140726 -1.345534 51 V 0.143233 -1.292299 52 V 0.145986 -1.283994 53 V 0.150288 -1.258436 54 V 0.151817 -1.087666 55 V 0.152269 -1.101726 56 V 0.155649 -1.109506 57 V 0.158412 -1.082288 58 V 0.161031 -1.050499 59 V 0.162450 -1.239266 60 V 0.164647 -1.112274 61 V 0.167179 -1.228762 62 V 0.170320 -1.080302 63 V 0.171131 -1.075751 64 V 0.174266 -1.131071 65 V 0.179484 -1.158975 66 V 0.180003 -1.000143 67 V 0.180901 -1.056718 68 V 0.184169 -1.009642 69 V 0.185060 -0.979232 70 V 0.186682 -0.950057 71 V 0.188056 -1.069909 72 V 0.189942 -1.054566 73 V 0.191210 -0.942436 74 V 0.192874 -1.129368 75 V 0.193820 -1.060450 76 V 0.194454 -0.986001 77 V 0.196318 -0.987090 78 V 0.197405 -0.983473 79 V 0.199187 -0.961987 80 V 0.201710 -1.220089 81 V 0.204929 -1.107263 82 V 0.205960 -1.025583 83 V 0.208229 -1.011443 84 V 0.211423 -1.237416 85 V 0.212378 -1.231317 86 V 0.213999 -0.959272 87 V 0.218139 -0.955585 88 V 0.225065 -1.279563 Total kinetic energy from orbitals=-1.446710599171D+02 Leave Link 601 at Thu May 7 12:02:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:02:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:02:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:02:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-9.86106657D-02 1.76869009D-02-6.49268380D-03 Cartesian Forces: Max 0.120286150 RMS 0.027708074 Leave Link 716 at Thu May 7 12:02:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:02:30 2009, MaxMem= 157286400 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 203.7789686947 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:02:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.778D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:02:30 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:02:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ exc_cas_opt_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:02:31 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:02:35 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. Defining IBUGAM 2ND ORD PT ENERGY CV -0.594706 CU -0.482317 UV -0.503916 TOTAL -229.470688 WARNING! : large rotation I J = 24 21 Step scaled by 6.0016908102723386E-002 ITN= 1 MaxIt= 64 E= -227.8897477402 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 22 19 Step scaled by 0.6568905387359180 ITN= 2 MaxIt= 64 E= -228.0517736500 DE=-1.62D-01 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -228.9010210388 DE=-8.49D-01 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -229.4478960081 DE=-5.47D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 20 19 Step scaled by 0.7387450969258987 ITN= 5 MaxIt= 64 E= -229.6747141573 DE=-2.27D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 38 24 Step scaled by 0.9602617553837401 ITN= 6 MaxIt= 64 E= -229.8652548491 DE=-1.91D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 59 24 Step scaled by 0.8791809156775470 ITN= 7 MaxIt= 64 E= -230.1016208808 DE=-2.36D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 0.1854105904746202 ITN= 8 MaxIt= 64 E= -230.2793058303 DE=-1.78D-01 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.3815152979 DE=-1.02D-01 Acc= 1.00D-08 Lan= 0 WARNING! : large rotation I J = 24 23 Step scaled by 0.1228622001612017 ITN= 10 MaxIt= 64 E= -230.5167683605 DE=-1.35D-01 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5530423590 DE=-3.63D-02 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6406971974 DE=-8.77D-02 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6989865212 DE=-5.83D-02 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7298585524 DE=-3.09D-02 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7445966858 DE=-1.47D-02 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7545301281 DE=-9.93D-03 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7583498767 DE=-3.82D-03 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7597184526 DE=-1.37D-03 Acc= 1.00D-08 Lan= 0 ITN= 19 MaxIt= 64 E= -230.7605052669 DE=-7.87D-04 Acc= 1.00D-08 Lan= 0 ITN= 20 MaxIt= 64 E= -230.7610189161 DE=-5.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 21 MaxIt= 64 E= -230.7612110747 DE=-1.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 22 MaxIt= 64 E= -230.7612756436 DE=-6.46D-05 Acc= 1.00D-08 Lan= 0 ITN= 23 MaxIt= 64 E= -230.7612982856 DE=-2.26D-05 Acc= 1.00D-08 Lan= 0 ITN= 24 MaxIt= 64 E= -230.7613087733 DE=-1.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 25 MaxIt= 64 E= -230.7613146416 DE=-5.87D-06 Acc= 1.00D-08 Lan= 0 ITN= 26 MaxIt= 64 E= -230.7613181537 DE=-3.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 27 MaxIt= 64 E= -230.7613203027 DE=-2.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 28 MaxIt= 64 E= -230.7613216298 DE=-1.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 29 MaxIt= 64 E= -230.7613224539 DE=-8.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 30 MaxIt= 64 E= -230.7613229674 DE=-5.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 31 MaxIt= 64 E= -230.7613232883 DE=-3.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 32 MaxIt= 64 E= -230.7613234893 DE=-2.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 33 MaxIt= 64 E= -230.7613236155 DE=-1.26D-07 Acc= 1.00D-08 Lan= 0 ITN= 34 MaxIt= 64 E= -230.7613236948 DE=-7.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 35 MaxIt= 64 E= -230.7613237448 DE=-4.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 36 MaxIt= 64 E= -230.7613237762 DE=-3.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 37 MaxIt= 64 E= -230.7613237961 DE=-1.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 38 MaxIt= 64 E= -230.7613238087 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 39 MaxIt= 64 E= -230.7613238167 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 -230.7613238217 ( 1) 0.9382492 ( 3)-0.1545501 ( 69)-0.1476195 ( 28) 0.1383885 ( 24)-0.1173213 ( 21)-0.1113811 ( 64)-0.1098082 ( 101)-0.0413539 ( 29)-0.0411214 ( 60)-0.0393709 ( 110) 0.0339744 ( 40)-0.0338119 ( 26) 0.0337106 ( 11)-0.0334433 ( 31)-0.0330868 ( 14)-0.0328299 ( 78)-0.0314826 ( 105) 0.0262614 ( 154)-0.0256792 ( 98) 0.0143648 ( 171) 0.0140234 ( 150)-0.0123732 ( 70) 0.0110125 ( 113) 0.0107555 ( 157) 0.0103599 ( 116) 0.0101360 ( 153) 0.0097398 ( 135) 0.0092531 ( 23) 0.0089604 ( 158) 0.0088030 ( 96) 0.0087441 ( 54)-0.0086845 ( 87) 0.0084666 ( 57)-0.0080567 ( 74)-0.0079239 ( 67) 0.0074514 ( 146) 0.0070921 ( 80) 0.0068683 ( 32) 0.0065122 ( 93)-0.0065104 ( 126) 0.0064188 ( 112) 0.0063483 ( 45) 0.0062974 ( 71)-0.0061299 ( 68)-0.0060090 ( 107) 0.0058830 ( 103)-0.0057101 ( 42)-0.0051263 ( 86)-0.0048987 ( 94) 0.0048986 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195916D+01 2 0.593867D-06 0.189878D+01 3 0.375496D-06 0.400248D-06 0.189407D+01 4 0.746743D-07 0.210030D-05 0.633629D-07 0.107142D+00 5 -0.548793D-07 -0.956629D-07 -0.366962D-06 -0.344384D-06 0.382794D-01 6 -0.114686D-06 -0.239698D-07 0.184472D-05 0.457590D-06 0.645009D-06 6 6 0.102570D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:03:56 2009, MaxMem= 157286400 cpu: 75.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha 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 0.00020 -0.00005 -0.00004 0.00000 -0.00002 2 2S -0.00120 0.00032 -0.00036 -0.00052 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85 2S 0.00007 -0.00055 0.01092 0.00007 0.03742 86 2PX 0.00018 0.00000 0.00002 0.00694 0.00071 87 2PY 0.00004 -0.00265 0.03768 0.00061 0.07729 88 2PZ 0.00008 -0.00022 0.00303 -0.00036 0.01334 89 3S 0.00024 -0.00057 0.01348 -0.00001 0.02367 90 3PX 0.00097 0.00005 -0.00055 0.00615 0.00055 91 3PY 0.00028 -0.00209 0.02334 0.00031 0.01463 92 3PZ 0.00036 -0.00034 0.00382 -0.00032 0.00538 93 4XX 0.00000 0.00000 -0.00053 0.00000 -0.00119 94 4YY 0.00000 -0.00030 0.00372 0.00006 0.00417 95 4ZZ -0.00001 0.00001 -0.00042 0.00000 -0.00064 96 4XY 0.00000 0.00000 0.00000 0.00195 0.00000 97 4XZ -0.00001 0.00000 0.00002 0.00017 0.00005 98 4YZ 0.00000 -0.00006 0.00065 0.00000 0.00172 99 11 H 1S -0.00025 0.00000 0.00000 0.00000 0.00000 100 2S -0.00072 0.00000 0.00008 0.00002 0.00031 101 12 H 1S 0.00000 -0.00209 0.03154 0.05753 0.03168 102 2S 0.00001 -0.00100 0.01133 0.02922 0.01604 71 72 73 74 75 71 2PZ 0.34674 72 3S 0.00000 0.16323 73 3PX 0.00000 0.00000 0.11612 74 3PY 0.00000 0.00000 0.00000 0.08199 75 3PZ 0.11958 0.00000 0.00000 0.00000 0.14103 76 4XX 0.00000 0.00264 0.00000 0.00000 0.00000 77 4YY 0.00000 0.00328 0.00000 0.00000 0.00000 78 4ZZ 0.00000 -0.00208 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 -0.00021 -0.00099 0.00083 -0.00524 -0.00075 83 2S -0.00235 -0.00303 -0.00023 -0.00971 -0.00327 84 10 C 1S -0.00023 -0.00046 -0.00004 -0.00221 -0.00005 85 2S 0.00327 0.01310 0.00053 0.02538 0.00032 86 2PX -0.00045 0.00008 0.00528 0.00072 -0.00041 87 2PY 0.01397 0.02585 0.00028 0.01426 0.00682 88 2PZ 0.00576 0.00155 -0.00033 0.00564 0.01084 89 3S 0.00275 0.01363 0.00041 0.01661 0.00081 90 3PX -0.00041 -0.00041 0.00325 0.00091 -0.00054 91 3PY 0.00702 0.01773 0.00024 0.00099 0.00628 92 3PZ 0.01047 0.00232 -0.00041 0.00392 0.01808 93 4XX -0.00010 -0.00111 0.00000 -0.00140 -0.00024 94 4YY 0.00163 0.00297 0.00002 0.00107 0.00111 95 4ZZ 0.00006 -0.00073 0.00001 -0.00008 -0.00041 96 4XY -0.00001 0.00000 0.00115 0.00000 0.00000 97 4XZ 0.00000 0.00001 0.00018 0.00001 -0.00001 98 4YZ 0.00090 0.00020 0.00000 0.00019 0.00095 99 11 H 1S 0.00000 0.00001 -0.00002 0.00011 0.00000 100 2S 0.00000 0.00024 0.00002 0.00163 0.00000 101 12 H 1S 0.00831 0.03573 0.04419 0.02464 0.00681 102 2S 0.00436 0.01826 0.03339 0.01876 0.00535 76 77 78 79 80 76 4XX 0.00146 77 4YY -0.00019 0.00139 78 4ZZ -0.00011 -0.00019 0.00073 79 4XY 0.00000 0.00000 0.00000 0.00208 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S -0.00003 0.00006 0.00000 0.00004 -0.00002 83 2S -0.00042 0.00063 -0.00008 0.00005 -0.00009 84 10 C 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 85 2S -0.00058 0.00357 -0.00032 0.00001 0.00001 86 2PX 0.00000 0.00005 0.00000 0.00197 0.00018 87 2PY -0.00120 0.00398 -0.00053 0.00005 0.00005 88 2PZ -0.00011 0.00155 0.00005 0.00000 0.00000 89 3S -0.00124 0.00292 -0.00054 0.00001 0.00001 90 3PX -0.00002 0.00005 -0.00002 0.00149 0.00008 91 3PY -0.00164 0.00140 -0.00029 0.00001 0.00001 92 3PZ 0.00001 0.00088 -0.00038 0.00000 0.00000 93 4XX 0.00002 -0.00007 0.00001 0.00000 0.00000 94 4YY -0.00003 0.00033 -0.00010 0.00002 0.00000 95 4ZZ 0.00000 -0.00005 0.00001 -0.00001 0.00000 96 4XY 0.00000 0.00001 0.00000 -0.00026 0.00000 97 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 98 4YZ -0.00003 0.00005 -0.00001 -0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00391 0.00042 -0.00059 0.00437 0.00085 102 2S 0.00327 0.00000 -0.00078 0.00068 0.00009 81 82 83 84 85 81 4YZ 0.00099 82 9 H 1S 0.00004 0.21131 83 2S 0.00010 0.08839 0.09651 84 10 C 1S -0.00006 0.00000 0.00000 2.05965 85 2S 0.00060 0.00000 0.00010 -0.02061 0.29291 86 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00152 0.00000 0.00034 0.00000 0.00000 88 2PZ 0.00086 0.00000 0.00007 0.00000 0.00000 89 3S 0.00019 0.00002 0.00038 -0.02649 0.17839 90 3PX 0.00000 -0.00003 0.00002 0.00000 0.00000 91 3PY 0.00013 0.00016 0.00184 0.00000 0.00000 92 3PZ 0.00089 0.00001 0.00031 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00040 0.00131 94 4YY 0.00007 0.00000 0.00001 -0.00050 0.00420 95 4ZZ 0.00000 0.00000 -0.00001 -0.00034 -0.00009 96 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 100 2S 0.00000 0.00000 0.00001 0.00012 -0.00181 101 12 H 1S 0.00077 -0.00001 -0.00041 0.00000 -0.00020 102 2S 0.00015 -0.00041 -0.00132 0.00015 -0.00217 86 87 88 89 90 86 2PX 0.36189 87 2PY 0.00000 0.39886 88 2PZ 0.00000 0.00000 0.34655 89 3S 0.00000 0.00000 0.00000 0.17260 90 3PX 0.12314 0.00000 0.00000 0.00000 0.14480 91 3PY 0.00000 0.08859 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.12270 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00138 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00265 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00015 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 -0.00014 -0.00046 -0.00002 -0.00088 0.00041 100 2S -0.00165 -0.00526 -0.00020 -0.00267 -0.00110 101 12 H 1S -0.00009 -0.00059 0.00000 -0.00104 -0.00243 102 2S -0.00095 -0.00664 -0.00001 -0.00315 -0.00368 91 92 93 94 95 91 3PY 0.06874 92 3PZ 0.00000 0.14361 93 4XX 0.00000 0.00000 0.00100 94 4YY 0.00000 0.00000 -0.00029 0.00152 95 4ZZ 0.00000 0.00000 0.00007 -0.00025 0.00091 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 -0.00531 0.00037 -0.00001 0.00008 0.00000 100 2S -0.01098 0.00029 -0.00029 0.00063 -0.00011 101 12 H 1S -0.00289 0.00012 0.00000 0.00002 0.00000 102 2S -0.00928 0.00014 0.00019 -0.00015 -0.00007 96 97 98 99 100 96 4XY 0.00124 97 4XZ 0.00000 0.00153 98 4YZ 0.00000 0.00000 0.00124 99 11 H 1S 0.00001 -0.00001 0.00000 0.21012 100 2S -0.00003 -0.00003 -0.00003 0.08618 0.09166 101 12 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00022 0.00000 -0.00002 0.00000 -0.00010 101 102 101 12 H 1S 0.21115 102 2S 0.08799 0.09604 Gross orbital populations: 1 1 1 H 1S 0.51822 2 2S 0.29001 3 2 H 1S 0.52060 4 2S 0.28784 5 3 C 1S 1.99656 6 2S 0.66479 7 2PX 0.69547 8 2PY 0.73925 9 2PZ 0.57072 10 3S 0.49295 11 3PX 0.32741 12 3PY 0.21332 13 3PZ 0.43731 14 4XX 0.01794 15 4YY 0.02524 16 4ZZ -0.01315 17 4XY 0.01691 18 4XZ 0.00488 19 4YZ 0.00763 20 4 C 1S 1.99656 21 2S 0.66529 22 2PX 0.67057 23 2PY 0.73143 24 2PZ 0.60135 25 3S 0.49787 26 3PX 0.34498 27 3PY 0.23694 28 3PZ 0.39084 29 4XX 0.01225 30 4YY 0.02324 31 4ZZ -0.00505 32 4XY 0.01315 33 4XZ 0.00659 34 4YZ 0.00895 35 5 C 1S 1.99657 36 2S 0.66962 37 2PX 0.70958 38 2PY 0.71855 39 2PZ 0.60343 40 3S 0.48287 41 3PX 0.22448 42 3PY 0.34792 43 3PZ 0.37949 44 4XX 0.01209 45 4YY 0.02923 46 4ZZ -0.00694 47 4XY 0.01116 48 4XZ 0.00763 49 4YZ 0.00662 50 6 C 1S 1.99656 51 2S 0.66472 52 2PX 0.66598 53 2PY 0.72471 54 2PZ 0.60540 55 3S 0.50403 56 3PX 0.27598 57 3PY 0.34380 58 3PZ 0.36031 59 4XX 0.00705 60 4YY 0.03290 61 4ZZ -0.00436 62 4XY 0.00950 63 4XZ 0.00682 64 4YZ 0.00678 65 7 H 1S 0.52987 66 2S 0.26831 67 8 C 1S 1.99657 68 2S 0.67011 69 2PX 0.68981 70 2PY 0.73313 71 2PZ 0.61225 72 3S 0.47846 73 3PX 0.33757 74 3PY 0.24318 75 3PZ 0.36587 76 4XX 0.01585 77 4YY 0.01985 78 4ZZ -0.00532 79 4XY 0.01464 80 4XZ 0.00668 81 4YZ 0.00824 82 9 H 1S 0.53290 83 2S 0.27476 84 10 C 1S 1.99657 85 2S 0.66398 86 2PX 0.64750 87 2PY 0.73209 88 2PZ 0.61961 89 3S 0.49446 90 3PX 0.37176 91 3PY 0.20870 92 3PZ 0.40460 93 4XX 0.00792 94 4YY 0.01885 95 4ZZ 0.00363 96 4XY 0.01017 97 4XZ 0.00895 98 4YZ 0.00963 99 11 H 1S 0.53052 100 2S 0.27083 101 12 H 1S 0.53260 102 2S 0.27355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487894 0.000012 0.000239 0.001978 0.003061 -0.024963 2 H 0.000012 0.489727 0.381909 -0.023612 -0.041204 0.002108 3 C 0.000239 0.381909 4.947411 0.526815 0.529155 -0.048299 4 C 0.001978 -0.023612 0.526815 4.927689 -0.046252 0.524110 5 C 0.003061 -0.041204 0.529155 -0.046252 4.928671 -0.027849 6 C -0.024963 0.002108 -0.048299 0.524110 -0.027849 4.936422 7 H -0.000082 -0.001198 -0.029194 0.384418 0.002415 -0.029758 8 C -0.037964 0.003237 -0.049653 -0.025940 0.540223 -0.046405 9 H -0.000148 -0.002585 -0.032912 0.002579 0.388439 0.000109 10 C 0.381647 0.000295 -0.033995 -0.046175 -0.051571 0.527505 11 H -0.001178 -0.000090 0.002559 -0.030720 0.000189 0.384590 12 H -0.002264 -0.000159 0.003205 0.000063 -0.032953 0.002618 7 8 9 10 11 12 1 H -0.000082 -0.037964 -0.000148 0.381647 -0.001178 -0.002264 2 H -0.001198 0.003237 -0.002585 0.000295 -0.000090 -0.000159 3 C -0.029194 -0.049653 -0.032912 -0.033995 0.002559 0.003205 4 C 0.384418 -0.025940 0.002579 -0.046175 -0.030720 0.000063 5 C 0.002415 0.540223 0.388439 -0.051571 0.000189 -0.032953 6 C -0.029758 -0.046405 0.000109 0.527505 0.384590 0.002618 7 H 0.470435 0.000145 -0.000107 0.002311 -0.001223 0.000010 8 C 0.000145 4.914436 -0.033368 0.532565 0.002398 0.387194 9 H -0.000107 -0.033368 0.484593 0.003214 0.000010 -0.002156 10 C 0.002311 0.532565 0.003214 4.944270 -0.029212 -0.032451 11 H -0.001223 0.002398 0.000010 -0.029212 0.474140 -0.000106 12 H 0.000010 0.387194 -0.002156 -0.032451 -0.000106 0.483154 Mulliken atomic charges: 1 1 H 0.191769 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 0.191560 29 H 0.000000 30 H 0.000000 31 C -0.197240 32 C -0.194955 33 C -0.192323 34 C -0.200188 35 H 0.201828 36 C -0.186868 37 H 0.192331 38 C -0.198403 39 H 0.198644 40 H 0.193845 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 -0.005680 32 C 0.006873 33 C 0.000008 34 C -0.001544 35 H 0.000000 36 C 0.006977 37 H 0.000000 38 C -0.006634 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3149.0111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0232 Y= 0.0718 Z= -0.0729 Tot= 0.1049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8681 YY= -31.5143 ZZ= -37.4435 XY= -0.6716 XZ= 3.0059 YZ= 0.9667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4072 YY= 2.7610 ZZ= -3.1682 XY= -0.6716 XZ= 3.0059 YZ= 0.9667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -198.0005 YYY= -183.9281 ZZZ= -361.7768 XYY= -64.0305 XXY= -66.8249 XXZ= -97.8363 XZZ= -54.3415 YZZ= -66.6705 YYZ= -97.1822 XYZ= 4.6011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -987.5324 YYYY= -974.0469 ZZZZ= -2463.9670 XXXY= -372.0501 XXXZ= -650.6228 YYYX= -355.0849 YYYZ= -587.7772 ZZZX= -675.9711 ZZZY= -694.1023 XXYY= -329.3292 XXZZ= -476.6548 YYZZ= -507.5107 XXYZ= -199.7572 YYXZ= -201.7992 ZZXY= -101.2521 N-N= 2.037789686947D+02 E-N=-9.448241495357D+02 KE= 2.305804430585D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.000000 16.003776 2 O 0.000000 15.994348 3 O 0.000000 16.002867 4 O 0.000000 16.007455 5 O 0.000000 16.009730 6 O 0.000000 15.991732 7 O 0.000000 1.452392 8 O 0.000000 1.563032 9 O 0.000000 1.557718 10 O 0.000000 1.426581 11 O 0.000000 1.425254 12 O 0.000000 0.925520 13 O 0.000000 1.256023 14 O 0.000000 1.179879 15 O 0.000000 1.190316 16 O 0.000000 1.428667 17 O 0.000000 1.363920 18 O 0.000000 1.380666 19 O 0.000000 0.898697 20 O 0.000000 1.070642 21 O 0.000000 1.076229 22 V 0.000000 1.648123 23 V 0.000000 2.144892 24 V 0.000000 1.656897 25 V 0.000000 0.820114 26 V 0.000000 1.018824 27 V 0.000000 0.951343 28 V 0.000000 0.839659 29 V 0.000000 0.950402 30 V 0.000000 0.814012 31 V 0.000000 2.831582 32 V 0.000000 1.294018 33 V 0.000000 1.782217 34 V 0.000000 1.562248 35 V 0.000000 1.283128 36 V 0.000000 1.939972 37 V 0.000000 2.518413 38 V 0.000000 2.705770 39 V 0.000000 1.312839 40 V 0.000000 2.697331 41 V 0.000000 2.680779 42 V 0.000000 2.852603 43 V 0.000000 2.333687 44 V 0.000000 2.008663 45 V 0.000000 1.911347 46 V 0.000000 1.757251 47 V 0.000000 2.783436 48 V 0.000000 1.462839 49 V 0.000000 2.558089 50 V 0.000000 1.344212 51 V 0.000000 2.294073 52 V 0.000000 3.248480 53 V 0.000000 1.630650 54 V 0.000000 2.004920 55 V 0.000000 1.986719 56 V 0.000000 2.070944 57 V 0.000000 2.158692 58 V 0.000000 2.331817 59 V 0.000000 2.068973 60 V 0.000000 2.332370 61 V 0.000000 2.432474 62 V 0.000000 2.581633 63 V 0.000000 2.520666 64 V 0.000000 2.706680 65 V 0.000000 2.715759 66 V 0.000000 3.608933 67 V 0.000000 4.473049 68 V 0.000000 3.635452 69 V 0.000000 2.761203 70 V 0.000000 2.707016 71 V 0.000000 4.610763 72 V 0.000000 3.471549 73 V 0.000000 3.496703 74 V 0.000000 4.056323 75 V 0.000000 3.386415 76 V 0.000000 3.631621 77 V 0.000000 2.551052 78 V 0.000000 4.248047 79 V 0.000000 3.581471 80 V 0.000000 5.176613 81 V 0.000000 4.153552 82 V 0.000000 3.605911 83 V 0.000000 3.509003 84 V 0.000000 3.506877 85 V 0.000000 3.976339 86 V 0.000000 5.005768 87 V 0.000000 2.129626 88 V 0.000000 2.722377 89 V 0.000000 2.923854 90 V 0.000000 3.170703 91 V 0.000000 2.457898 92 V 0.000000 3.234817 93 V 0.000000 2.953752 94 V 0.000000 4.422320 95 V 0.000000 3.451814 96 V 0.000000 4.573985 97 V 0.000000 10.354771 98 V 0.000000 10.218556 99 V 0.000000 10.158083 100 V 0.000000 10.171199 101 V 0.000000 10.211961 102 V 0.000000 10.125127 Total kinetic energy from orbitals= 2.304108867908D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu May 7 12:03:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:03:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 436491 TIMES. Leave Link 702 at Thu May 7 12:03:59 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 880206 KCalc= 0 KAssym= 608328 1 0 178348 413214 46298 765 2 0 73204 267597 46814 1020 3 0 3112 18663 4883 135 4 0 99366 175919 30126 780 5 0 24186 59419 13242 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:04:07 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.10869074D-03 2.82442229D-02-2.86634897D-02 Cartesian Forces: Max 0.023395768 RMS 0.005730580 Leave Link 716 at Thu May 7 12:04:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:04:09 2009, MaxMem= 157286400 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= 86.099606211 ECS= 2.338769755 EG= 0.202671949 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.641047914 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 119.9254697488 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:04:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:04:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:04:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/ONIOM/oniom_bicyclo_ exc_cas_opt_gdv_1.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:04:10 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 2.87519005168484 DIIS: error= 6.50D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 2.87519005168484 IErMin= 1 ErrMin= 6.50D-02 ErrMax= 6.50D-02 EMaxC= 1.00D-01 BMatC= 2.74D-01 BMatP= 2.74D-01 IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.47D-02 MaxDP=3.26D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.867401067487009 Delta-E= -2.007788984198 Rises=F Damp=F DIIS: error= 5.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.867401067487009 IErMin= 2 ErrMin= 5.14D-02 ErrMax= 5.14D-02 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 2.74D-01 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: -0.456D+00 0.146D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.222D+00 0.122D+01 RMSDP=3.19D-02 MaxDP=1.78D-01 DE=-2.01D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= 0.210419218363484 Delta-E= -0.656981849124 Rises=F Damp=F DIIS: error= 2.51D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.210419218363484 IErMin= 3 ErrMin= 2.51D-02 ErrMax= 2.51D-02 EMaxC= 1.00D-01 BMatC= 2.30D-02 BMatP= 1.05D-01 IDIUse=3 WtCom= 7.49D-01 WtEn= 2.51D-01 Coeff-Com: 0.235D+00-0.117D+01 0.193D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.176D+00-0.872D+00 0.170D+01 RMSDP=2.04D-02 MaxDP=1.06D-01 DE=-6.57D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= 0.547958116285656E-01 Delta-E= -0.155623406735 Rises=F Damp=F DIIS: error= 4.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.547958116285656E-01 IErMin= 4 ErrMin= 4.36D-03 ErrMax= 4.36D-03 EMaxC= 1.00D-01 BMatC= 8.51D-04 BMatP= 2.30D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-02 Coeff-Com: -0.629D-01 0.374D+00-0.862D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.602D-01 0.358D+00-0.825D+00 0.153D+01 RMSDP=4.40D-03 MaxDP=2.29D-02 DE=-1.56D-01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.487723521479637E-01 Delta-E= -0.006023459481 Rises=F Damp=F DIIS: error= 5.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.487723521479637E-01 IErMin= 5 ErrMin= 5.35D-04 ErrMax= 5.35D-04 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 8.51D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.35D-03 Coeff-Com: 0.560D-03-0.151D-01 0.609D-01-0.295D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.557D-03-0.150D-01 0.606D-01-0.294D+00 0.125D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.38D-04 MaxDP=3.23D-03 DE=-6.02D-03 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.486395199177707E-01 Delta-E= -0.000132832230 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.486395199177707E-01 IErMin= 6 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.99D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.131D-02-0.468D-02 0.408D-02 0.511D-01-0.438D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.131D-02-0.467D-02 0.408D-02 0.510D-01-0.437D+00 0.139D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=8.50D-04 DE=-1.33D-04 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.486310657946518E-01 Delta-E= -0.000008454123 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.486310657946518E-01 IErMin= 7 ErrMin= 5.75D-05 ErrMax= 5.75D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.174D-02-0.335D-02-0.378D-02 0.872D-01-0.514D+00 Coeff-Com: 0.143D+01 Coeff: -0.335D-03 0.174D-02-0.335D-02-0.378D-02 0.872D-01-0.514D+00 Coeff: 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.93D-05 MaxDP=4.72D-04 DE=-8.45D-06 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.486295289258578E-01 Delta-E= -0.000001536869 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.486295289258578E-01 IErMin= 8 ErrMin= 2.82D-05 ErrMax= 2.82D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.117D-02 0.290D-02-0.397D-02-0.188D-01 0.278D+00 Coeff-Com: -0.137D+01 0.211D+01 Coeff: 0.157D-03-0.117D-02 0.290D-02-0.397D-02-0.188D-01 0.278D+00 Coeff: -0.137D+01 0.211D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=4.14D-04 DE=-1.54D-06 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.486289711961092E-01 Delta-E= -0.000000557730 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.486289711961092E-01 IErMin= 9 ErrMin= 8.56D-06 ErrMax= 8.56D-06 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-04 0.366D-03-0.937D-03 0.175D-02 0.244D-02-0.894D-01 Coeff-Com: 0.559D+00-0.120D+01 0.172D+01 Coeff: -0.367D-04 0.366D-03-0.937D-03 0.175D-02 0.244D-02-0.894D-01 Coeff: 0.559D+00-0.120D+01 0.172D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=1.43D-04 DE=-5.58D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.486289202627006E-01 Delta-E= -0.000000050933 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.486289202627006E-01 IErMin=10 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 3.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.614D-05-0.509D-04 0.101D-03-0.150D-03-0.718D-03 0.185D-01 Coeff-Com: -0.124D+00 0.296D+00-0.582D+00 0.139D+01 Coeff: 0.614D-05-0.509D-04 0.101D-03-0.150D-03-0.718D-03 0.185D-01 Coeff: -0.124D+00 0.296D+00-0.582D+00 0.139D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.79D-05 DE=-5.09D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.486289190774869E-01 Delta-E= -0.000000001185 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.486289190774869E-01 IErMin=11 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 7.79D-12 BMatP= 1.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D-06 0.484D-05 0.561D-06-0.231D-04 0.284D-03-0.483D-02 Coeff-Com: 0.323D-01-0.775D-01 0.159D+00-0.493D+00 0.138D+01 Coeff: -0.896D-06 0.484D-05 0.561D-06-0.231D-04 0.284D-03-0.483D-02 Coeff: 0.323D-01-0.775D-01 0.159D+00-0.493D+00 0.138D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=1.96D-06 DE=-1.19D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.486289190264699E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 8.16D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.486289190264699E-01 IErMin=12 ErrMin= 8.16D-08 ErrMax= 8.16D-08 EMaxC= 1.00D-01 BMatC= 5.08D-13 BMatP= 7.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-07 0.243D-06-0.596D-05 0.158D-04-0.861D-04 0.188D-02 Coeff-Com: -0.135D-01 0.334D-01-0.699D-01 0.217D+00-0.741D+00 0.157D+01 Coeff: -0.482D-07 0.243D-06-0.596D-05 0.158D-04-0.861D-04 0.188D-02 Coeff: -0.135D-01 0.334D-01-0.699D-01 0.217D+00-0.741D+00 0.157D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=5.72D-07 DE=-5.10D-11 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.486289190226330E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.486289190226330E-01 IErMin=13 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 5.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-07-0.553D-06 0.306D-05-0.637D-05 0.177D-04-0.465D-03 Coeff-Com: 0.355D-02-0.910D-02 0.197D-01-0.613D-01 0.220D+00-0.602D+00 Coeff-Com: 0.143D+01 Coeff: 0.717D-07-0.553D-06 0.306D-05-0.637D-05 0.177D-04-0.465D-03 Coeff: 0.355D-02-0.910D-02 0.197D-01-0.613D-01 0.220D+00-0.602D+00 Coeff: 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.16D-07 DE=-3.84D-12 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 3: E= 0.486289190224198E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.76D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= 0.486289190224198E-01 IErMin=14 ErrMin= 2.76D-09 ErrMax= 2.76D-09 EMaxC= 1.00D-01 BMatC= 9.06D-16 BMatP= 2.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-07 0.229D-06-0.802D-06 0.129D-05 0.796D-06 0.243D-04 Coeff-Com: -0.276D-03 0.829D-03-0.206D-02 0.691D-02-0.273D-01 0.956D-01 Coeff-Com: -0.411D+00 0.134D+01 Coeff: -0.282D-07 0.229D-06-0.802D-06 0.129D-05 0.796D-06 0.243D-04 Coeff: -0.276D-03 0.829D-03-0.206D-02 0.691D-02-0.273D-01 0.956D-01 Coeff: -0.411D+00 0.134D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.32D-09 MaxDP=2.15D-08 DE=-2.13D-13 OVMax= 0.00D+00 Cycle 15 Pass 2 IDiag 1: RMSDP=4.32D-09 MaxDP=2.15D-08 DE=-2.13D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.486289190224E-01 A.U. after 15 cycles Convg = 0.4325D-08 -V/T = 1.0010 KE=-4.959648563736D+01 PE=-1.693399336280D+02 EE= 9.905957843557D+01 Leave Link 502 at Thu May 7 12:04:10 2009, MaxMem= 157286400 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 -- -1.44537 -1.16297 -1.15044 -0.85286 -0.84904 Alpha occ. eigenvalues -- -0.65966 -0.59978 -0.56581 -0.52698 -0.51812 Alpha occ. eigenvalues -- -0.49711 -0.44176 -0.43174 -0.35615 -0.35084 Alpha virt. eigenvalues -- 0.01764 0.01993 0.10468 0.14827 0.15129 Alpha virt. eigenvalues -- 0.15318 0.15915 0.16879 0.17395 0.18796 Alpha virt. eigenvalues -- 0.19148 0.20321 0.20840 0.21127 0.22556 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.44537 -1.16297 -1.15044 -0.85286 -0.84904 1 1 H 1S 0.09569 -0.05060 0.17783 0.00653 0.22295 2 2 H 1S 0.09902 0.04530 -0.18100 -0.02788 0.22251 3 3 C 1S 0.37920 0.15810 -0.47573 -0.00191 0.38996 4 1PX -0.09810 0.07475 0.04577 0.13486 0.08869 5 1PY -0.04027 -0.18635 -0.05413 -0.30540 0.05200 6 1PZ -0.05395 0.01325 0.00645 0.02634 0.04262 7 4 C 1S 0.35543 0.50385 -0.11021 0.35997 -0.18523 8 1PX -0.07930 -0.04031 -0.08147 0.15043 0.08408 9 1PY 0.07204 -0.01878 -0.15984 0.07011 0.26739 10 1PZ -0.04587 -0.03804 -0.07572 0.10518 0.07943 11 5 C 1S 0.40151 -0.33035 -0.36108 -0.31360 -0.20415 12 1PX -0.00104 0.13308 -0.13550 -0.15045 0.26858 13 1PY -0.11565 -0.00825 0.02219 -0.07945 -0.09644 14 1PZ -0.03567 0.08195 -0.06844 -0.10240 0.11489 15 6 C 1S 0.35275 0.37012 0.36025 -0.35124 -0.20780 16 1PX 0.00248 0.12167 -0.11355 0.14835 -0.21636 17 1PY 0.11338 0.00482 0.03558 0.07715 0.10710 18 1PZ 0.01911 0.08018 -0.07487 0.12130 -0.14570 19 7 H 1S 0.09301 0.18629 -0.04170 0.21307 -0.11485 20 8 C 1S 0.40032 -0.46977 0.14064 0.32695 -0.18212 21 1PX 0.09585 -0.03631 -0.08186 -0.13980 -0.07052 22 1PY -0.06438 -0.03435 -0.16880 -0.05742 -0.27686 23 1PZ 0.03796 -0.02564 -0.09930 -0.10768 -0.13903 24 9 H 1S 0.10839 -0.12636 -0.14033 -0.18779 -0.12494 25 10 C 1S 0.37395 -0.11700 0.49030 -0.02166 0.39175 26 1PX 0.07423 0.08595 0.02926 -0.14354 -0.08122 27 1PY 0.05525 -0.18470 -0.03419 0.29947 -0.01880 28 1PZ 0.07526 0.01206 0.02353 -0.02645 -0.07601 29 11 H 1S 0.09261 0.13723 0.13629 -0.20711 -0.12820 30 12 H 1S 0.10768 -0.17908 0.05380 0.19665 -0.11214 6 7 8 9 10 O O O O O Eigenvalues -- -0.65966 -0.59978 -0.56581 -0.52698 -0.51812 1 1 H 1S 0.23692 -0.24595 -0.00011 -0.07780 -0.33052 2 2 H 1S 0.23627 0.24918 0.00420 0.08841 0.33184 3 3 C 1S 0.04708 0.23755 -0.02899 -0.00561 -0.04580 4 1PX 0.25060 0.16638 -0.18953 0.05908 0.38733 5 1PY 0.16053 0.08225 0.36356 0.13959 0.18916 6 1PZ 0.14499 0.02860 -0.04869 0.02581 0.14118 7 4 C 1S 0.04660 -0.21750 0.00850 -0.05014 -0.01193 8 1PX 0.22838 -0.13711 -0.18650 0.34071 0.06081 9 1PY -0.19149 0.13309 -0.35349 -0.21035 -0.16611 10 1PZ 0.11761 -0.11181 -0.14339 0.20406 -0.02736 11 5 C 1S 0.03224 -0.23927 0.01053 0.02888 -0.05958 12 1PX 0.02336 0.02479 0.34952 -0.06448 -0.06477 13 1PY 0.33044 -0.19854 -0.06406 -0.30401 0.29394 14 1PZ 0.09168 -0.07564 0.14985 -0.15749 0.00064 15 6 C 1S 0.04250 0.21866 -0.00489 -0.03719 0.03966 16 1PX -0.00157 0.01164 0.33128 -0.10604 -0.05679 17 1PY -0.31206 -0.20994 -0.05355 -0.32176 0.32777 18 1PZ -0.05977 -0.01443 0.25082 -0.11701 0.00504 19 7 H 1S 0.23064 -0.27052 0.01702 0.31857 0.09425 20 8 C 1S 0.03301 0.23732 -0.00089 0.05525 0.03294 21 1PX -0.26620 -0.18064 -0.10373 0.34993 0.04153 22 1PY 0.17587 0.11511 -0.32277 -0.18897 -0.14263 23 1PZ -0.12490 -0.06347 -0.19429 0.13562 -0.01660 24 9 H 1S 0.23937 -0.27508 -0.01752 -0.24481 0.19306 25 10 C 1S 0.05029 -0.24017 -0.01240 0.00587 0.04448 26 1PX -0.23292 0.08859 -0.15818 0.03593 0.31405 27 1PY -0.10375 0.07899 0.37906 0.11410 0.11659 28 1PZ -0.21010 0.13703 -0.02032 0.05865 0.30365 29 11 H 1S 0.22752 0.26314 -0.00627 0.24541 -0.23160 30 12 H 1S 0.23881 0.28160 -0.03625 -0.29475 -0.06774 11 12 13 14 15 O O O O O Eigenvalues -- -0.49711 -0.44176 -0.43174 -0.35615 -0.35084 1 1 H 1S -0.11446 -0.02988 -0.30917 -0.00449 -0.01539 2 2 H 1S -0.06500 -0.01225 -0.31384 0.01295 0.03447 3 3 C 1S 0.00658 0.00222 -0.01828 0.00431 0.01096 4 1PX -0.21395 0.16243 -0.24009 -0.05422 -0.18044 5 1PY -0.05623 -0.30894 -0.10755 -0.02748 -0.02817 6 1PZ 0.33209 0.03738 -0.20183 0.17928 0.51701 7 4 C 1S -0.00704 -0.01366 0.00117 0.00474 -0.02307 8 1PX -0.12601 -0.08021 0.29249 -0.32805 -0.07293 9 1PY -0.01001 0.30472 0.12869 -0.02735 -0.02571 10 1PZ 0.36118 -0.05261 0.08057 0.47416 0.10034 11 5 C 1S -0.00267 0.01187 0.01310 -0.01828 -0.01994 12 1PX -0.11059 -0.15568 0.33295 0.15823 -0.20023 13 1PY -0.06248 0.30325 0.12850 0.11018 -0.10766 14 1PZ 0.40004 0.01980 0.07255 -0.32552 0.34949 15 6 C 1S 0.00708 0.01029 0.00221 0.01634 0.01988 16 1PX -0.28802 0.11743 -0.16324 -0.24542 0.25900 17 1PY -0.07559 -0.29825 -0.07661 -0.03786 0.05811 18 1PZ 0.23659 0.03823 -0.29046 0.32877 -0.32938 19 7 H 1S 0.05154 -0.25176 0.15906 -0.01667 -0.01522 20 8 C 1S 0.01299 -0.00983 0.00982 -0.00113 0.02486 21 1PX -0.27884 0.14610 -0.16961 0.27873 0.07678 22 1PY -0.16202 -0.31528 -0.08743 0.15792 0.03438 23 1PZ 0.27423 -0.02103 -0.31207 -0.43770 -0.10037 24 9 H 1S 0.04112 0.29416 0.13853 -0.00022 -0.02267 25 10 C 1S -0.00284 -0.00253 -0.01775 -0.00330 -0.00602 26 1PX -0.16442 -0.11641 0.28629 0.10119 0.36313 27 1PY -0.04369 0.33952 0.12565 0.03220 0.14082 28 1PZ 0.37379 0.00404 0.11853 -0.10706 -0.39657 29 11 H 1S 0.04179 0.27370 0.13049 0.00248 0.00613 30 12 H 1S 0.04400 -0.27836 0.17269 0.00123 0.00999 16 17 18 19 20 V V V V V Eigenvalues -- 0.01764 0.01993 0.10468 0.14827 0.15129 1 1 H 1S -0.01775 0.00571 0.08873 0.46669 0.02666 2 2 H 1S -0.03003 0.01590 -0.11343 -0.38102 0.19225 3 3 C 1S 0.00693 -0.00626 0.02197 0.20976 -0.01839 4 1PX -0.19484 0.06477 -0.08300 0.22511 -0.30138 5 1PY -0.03971 0.02238 -0.01145 0.04545 0.14236 6 1PZ 0.50615 -0.18825 0.38454 0.00754 -0.05568 7 4 C 1S 0.01486 0.01064 -0.01625 -0.30359 -0.08993 8 1PX 0.05666 -0.32568 0.26419 0.10501 -0.17115 9 1PY 0.01250 -0.03403 0.05827 0.08622 0.25313 10 1PZ -0.09422 0.47798 -0.27061 0.17104 -0.15005 11 5 C 1S 0.00974 -0.01595 -0.00238 -0.10717 -0.06128 12 1PX 0.19512 0.16453 0.25466 0.06827 -0.17000 13 1PY 0.10520 0.10290 0.12372 0.03227 0.19077 14 1PZ -0.36265 -0.31280 -0.31197 0.12681 -0.08241 15 6 C 1S 0.01336 -0.01746 0.01939 0.29819 0.06447 16 1PX 0.26374 0.23385 -0.16196 0.15612 -0.21481 17 1PY 0.05593 0.03623 -0.02651 0.15870 0.23977 18 1PZ -0.34073 -0.32211 0.35006 0.04972 -0.08067 19 7 H 1S -0.03372 0.00327 -0.03606 0.17683 0.40988 20 8 C 1S 0.01897 0.00333 0.00823 0.10719 0.09350 21 1PX 0.06815 -0.27768 -0.16591 0.11686 -0.23900 22 1PY 0.03010 -0.15585 -0.08011 0.07421 0.16195 23 1PZ -0.08793 0.44440 0.38638 0.01786 -0.04958 24 9 H 1S -0.03156 0.02110 -0.03598 0.03611 -0.11387 25 10 C 1S 0.00305 -0.00074 -0.00923 -0.27727 -0.13338 26 1PX -0.35646 0.10908 0.29359 0.06242 -0.13683 27 1PY -0.13773 0.03745 0.11659 0.16663 0.22236 28 1PZ 0.39633 -0.12158 -0.25055 0.20791 -0.09285 29 11 H 1S -0.02754 0.02213 0.01745 -0.09307 0.15604 30 12 H 1S -0.03428 0.00063 0.03192 -0.04641 -0.37315 21 22 23 24 25 V V V V V Eigenvalues -- 0.15318 0.15915 0.16879 0.17395 0.18796 1 1 H 1S 0.14684 0.34365 -0.18040 0.14645 -0.26915 2 2 H 1S 0.01518 0.39735 -0.21814 -0.10006 -0.26966 3 3 C 1S -0.22633 -0.20135 0.38603 0.06763 -0.09035 4 1PX 0.09328 -0.21005 -0.07882 -0.07888 0.35287 5 1PY 0.20126 -0.15108 -0.01966 0.24156 0.16709 6 1PZ 0.00895 -0.03797 -0.02756 -0.02382 0.16497 7 4 C 1S 0.19802 -0.07000 -0.24637 0.30855 0.01305 8 1PX 0.05680 -0.07091 -0.14957 -0.05347 -0.09813 9 1PY 0.21450 0.06459 -0.16110 -0.10847 0.19609 10 1PZ 0.10446 -0.08455 -0.12099 -0.05143 -0.03562 11 5 C 1S 0.18279 -0.15037 -0.23563 -0.38465 0.03202 12 1PX 0.08384 0.04795 -0.18937 0.13563 0.11873 13 1PY 0.18584 -0.24981 0.06555 0.05158 -0.29324 14 1PZ 0.15880 -0.08560 -0.09075 0.11865 -0.01040 15 6 C 1S -0.22197 -0.10793 -0.26936 -0.27525 -0.02414 16 1PX 0.09973 -0.01958 0.20085 -0.11783 -0.07352 17 1PY 0.23468 0.09103 0.01790 -0.02566 0.34997 18 1PZ 0.05256 -0.00262 0.13707 -0.08655 0.00620 19 7 H 1S -0.13183 0.17649 0.24740 -0.24032 0.14975 20 8 C 1S -0.17621 -0.11426 -0.17862 0.41880 0.06364 21 1PX 0.12388 0.17094 0.08936 0.09006 0.05799 22 1PY 0.17525 -0.19330 0.20719 0.11653 -0.18525 23 1PZ 0.07461 0.03578 0.10894 0.06802 -0.01825 24 9 H 1S -0.37678 0.37438 0.14495 0.22427 0.21321 25 10 C 1S 0.11954 -0.19717 0.36666 -0.08990 -0.09026 26 1PX 0.09077 0.14607 0.06599 0.15124 -0.27031 27 1PY 0.18095 -0.00054 0.01664 -0.20176 -0.15921 28 1PZ 0.21000 0.15663 0.08437 0.07617 -0.28193 29 11 H 1S 0.43690 0.17513 0.25616 0.17103 0.29376 30 12 H 1S 0.16977 0.33350 0.12330 -0.29830 0.07411 26 27 28 29 30 V V V V V Eigenvalues -- 0.19148 0.20321 0.20840 0.21127 0.22556 1 1 H 1S -0.02392 -0.18950 -0.07446 -0.11585 -0.12995 2 2 H 1S -0.07142 0.17880 -0.07127 0.14512 0.13117 3 3 C 1S -0.01519 -0.21040 0.04045 -0.15189 0.15183 4 1PX 0.03102 -0.16725 -0.14211 0.13370 -0.25315 5 1PY 0.13233 0.17396 0.36651 -0.37785 -0.18343 6 1PZ 0.02293 -0.06768 -0.02382 0.01385 -0.13825 7 4 C 1S 0.04252 -0.10664 0.22222 -0.09115 -0.13736 8 1PX -0.33599 0.22958 0.12624 -0.09640 0.23688 9 1PY 0.21145 0.44949 0.09149 -0.12988 -0.23629 10 1PZ -0.20320 0.20115 0.08702 -0.06554 0.12996 11 5 C 1S -0.05939 -0.17229 -0.25683 -0.04408 -0.13481 12 1PX 0.10469 0.10364 -0.15546 0.48759 0.01333 13 1PY 0.31973 -0.03111 -0.06013 -0.10428 0.34762 14 1PZ 0.16077 0.06462 -0.09636 0.23233 0.10321 15 6 C 1S -0.04116 0.13040 0.22186 0.04918 0.12140 16 1PX -0.09682 0.42340 -0.19487 -0.10414 -0.00235 17 1PY -0.31802 -0.09843 -0.02376 0.00699 0.34889 18 1PZ -0.11529 0.29340 -0.15003 -0.08652 0.05504 19 7 H 1S 0.32129 0.08531 -0.19225 0.07069 -0.15276 20 8 C 1S 0.09621 0.15272 -0.24135 0.08222 0.15155 21 1PX 0.35512 0.05864 0.18927 0.14628 0.27847 22 1PY -0.19023 0.11353 0.14521 0.43448 -0.20301 23 1PZ 0.15376 0.05842 0.17095 0.23759 0.11267 24 9 H 1S -0.23510 0.12175 0.21905 0.06267 -0.15939 25 10 C 1S -0.03705 0.20984 0.03801 0.14513 -0.15129 26 1PX 0.00132 0.01594 -0.22981 -0.15712 -0.22793 27 1PY -0.13543 -0.21981 0.40337 0.27739 -0.11802 28 1PZ -0.03890 -0.04008 -0.06592 -0.03767 -0.22195 29 11 H 1S -0.23894 -0.10712 -0.18249 -0.03984 0.15907 30 12 H 1S 0.27263 -0.09995 0.23268 -0.09750 0.14990 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.86968 2 2 H 1S 0.01361 0.86999 3 3 C 1S 0.00712 0.55572 1.21863 4 1PX -0.00327 0.63066 0.05410 0.97716 5 1PY -0.00119 0.38476 0.01895 0.02346 0.93391 6 1PZ -0.00370 0.30918 0.03192 0.00182 0.00750 7 4 C 1S 0.04706 -0.05061 0.28944 -0.00184 -0.46675 8 1PX -0.06015 -0.00099 0.01028 0.23376 0.00333 9 1PY -0.02907 -0.07847 0.48804 0.01727 -0.62658 10 1PZ -0.03469 -0.01610 0.06113 -0.18010 -0.12534 11 5 C 1S 0.04716 -0.04144 0.27841 -0.38433 0.25664 12 1PX -0.05893 -0.03973 0.36329 -0.26360 0.34780 13 1PY -0.03114 0.04329 -0.27493 0.39102 -0.10630 14 1PZ -0.03032 -0.02093 0.12724 -0.33880 0.06183 15 6 C 1S -0.05128 0.04809 -0.01334 0.00006 0.02860 16 1PX 0.05483 0.04799 -0.02210 0.00285 0.03867 17 1PY -0.04752 0.02972 -0.01412 -0.01315 0.01781 18 1PZ 0.02946 0.05230 -0.01967 0.00237 0.03023 19 7 H 1S -0.02832 -0.02126 -0.04799 -0.00026 0.06934 20 8 C 1S -0.04345 0.04609 -0.00946 0.02556 -0.01299 21 1PX -0.00441 0.04613 -0.02070 0.02765 -0.02655 22 1PY 0.06491 0.02505 -0.00786 0.02279 -0.00225 23 1PZ 0.01156 0.04844 -0.01455 0.02838 -0.01268 24 9 H 1S -0.02728 -0.02467 -0.04675 0.04955 -0.03606 25 10 C 1S 0.55583 0.00712 -0.02662 0.01426 0.00668 26 1PX -0.53378 0.00348 -0.01133 -0.07888 -0.00552 27 1PY -0.26289 0.00164 -0.00625 -0.01540 -0.02710 28 1PZ -0.53543 0.00266 -0.01166 0.09790 0.02492 29 11 H 1S -0.02109 -0.02934 0.04717 -0.00433 -0.06988 30 12 H 1S -0.02483 -0.02602 0.04679 -0.06591 0.03846 6 7 8 9 10 6 1PZ 1.00460 7 4 C 1S -0.05728 1.21846 8 1PX -0.26795 0.04517 0.98112 9 1PY -0.12730 -0.04472 -0.02284 0.93921 10 1PZ 0.53695 0.02580 -0.01992 -0.02359 0.98109 11 5 C 1S -0.14470 -0.01176 0.00329 -0.03062 -0.00471 12 1PX -0.40039 -0.02190 0.00610 -0.04543 -0.00151 13 1PY 0.01565 0.02156 0.01881 0.02861 0.00273 14 1PZ 0.49181 -0.00942 -0.00075 -0.01183 -0.00468 15 6 C 1S 0.00576 0.27883 -0.36011 -0.18598 -0.25295 16 1PX 0.00050 0.33495 -0.10859 -0.19443 -0.56108 17 1PY -0.01486 0.18524 -0.18888 -0.00005 -0.20306 18 1PZ 0.00041 0.28204 -0.58466 -0.20520 0.24082 19 7 H 1S 0.01809 0.57131 0.55714 -0.46134 0.31540 20 8 C 1S 0.01249 -0.02451 0.01234 -0.00917 0.00918 21 1PX 0.00015 -0.01037 -0.08917 -0.01801 0.14942 22 1PY 0.01250 0.01184 -0.06867 -0.01359 0.07561 23 1PZ 0.00361 -0.00705 0.13319 -0.00403 -0.21966 24 9 H 1S 0.02973 0.04610 0.01326 0.07370 -0.00976 25 10 C 1S 0.00772 -0.01326 0.02624 0.01078 0.01810 26 1PX 0.20192 -0.02399 0.01892 0.02154 0.01581 27 1PY 0.08202 0.01688 -0.03149 -0.00507 -0.02466 28 1PZ -0.22544 -0.01089 0.01602 0.01600 0.01164 29 11 H 1S 0.00525 -0.04801 0.06071 0.02716 0.03179 30 12 H 1S -0.01085 0.00460 -0.00249 0.00162 -0.00177 11 12 13 14 15 11 5 C 1S 1.20917 12 1PX 0.00261 0.94994 13 1PY 0.05931 0.00902 0.99438 14 1PZ 0.01824 -0.03083 -0.00078 0.98307 15 6 C 1S -0.02629 -0.00281 0.01724 0.00503 1.22234 16 1PX -0.00046 -0.10755 -0.05107 0.17712 0.00072 17 1PY -0.01799 -0.01435 0.00269 0.03876 -0.06387 18 1PZ -0.00604 0.09139 0.07031 -0.22865 -0.01000 19 7 H 1S 0.04596 0.06459 -0.03742 0.00223 -0.04846 20 8 C 1S 0.28639 -0.36247 -0.19263 -0.25154 -0.01188 21 1PX 0.34618 -0.16720 -0.14390 -0.52160 -0.00359 22 1PY 0.18145 -0.15157 0.04737 -0.28594 0.03148 23 1PZ 0.28134 -0.54265 -0.29557 0.27060 0.00558 24 9 H 1S 0.56152 -0.01401 0.77045 0.20708 0.00575 25 10 C 1S -0.01005 0.01839 0.01268 0.01452 0.28480 26 1PX -0.00377 0.00182 -0.01725 -0.00558 0.32867 27 1PY -0.02809 0.03543 0.01590 0.02586 -0.28858 28 1PZ -0.00832 0.01962 0.00249 0.00683 0.17777 29 11 H 1S 0.00727 0.00125 -0.00515 -0.00150 0.56886 30 12 H 1S -0.04345 0.05301 0.02903 0.02806 0.04709 16 17 18 19 20 16 1PX 0.94316 17 1PY 0.00901 0.98440 18 1PZ -0.03854 0.00515 0.97428 19 7 H 1S -0.04629 -0.02970 -0.04820 0.86513 20 8 C 1S 0.02137 -0.02105 0.01004 0.00577 1.20663 21 1PX 0.00150 0.00284 0.01070 0.00204 -0.04988 22 1PY -0.03491 0.02746 -0.02820 -0.00307 0.03471 23 1PZ -0.01014 0.02253 0.00175 0.00246 -0.01994 24 9 H 1S -0.00023 0.00419 0.00178 -0.02659 -0.04344 25 10 C 1S -0.32883 0.29950 -0.19295 0.04634 0.28264 26 1PX -0.02576 0.37304 -0.48391 0.04052 -0.00429 27 1PY 0.39699 -0.15676 0.09119 -0.04762 0.46267 28 1PZ -0.43948 0.12051 0.31649 0.03543 0.13610 29 11 H 1S -0.02799 -0.77802 -0.14296 -0.01902 0.04518 30 12 H 1S -0.03892 0.04871 -0.04539 0.01367 0.56199 21 22 23 24 25 21 1PX 0.98321 22 1PY -0.01826 0.95520 23 1PZ -0.01424 -0.02607 0.98723 24 9 H 1S -0.04425 -0.02219 -0.04465 0.87338 25 10 C 1S 0.02519 -0.46041 -0.13067 0.04784 1.22121 26 1PX 0.30357 0.10707 -0.26880 -0.00987 -0.04070 27 1PY 0.10664 -0.54831 -0.31625 0.06778 -0.03060 28 1PZ -0.20741 -0.31684 0.38025 0.03284 -0.04148 29 11 H 1S 0.01380 -0.06235 -0.03381 0.01209 -0.04810 30 12 H 1S -0.60983 0.45487 -0.23854 -0.02626 -0.04611 26 27 28 29 30 26 1PX 0.98528 27 1PY 0.03142 0.93904 28 1PZ -0.00759 0.00457 0.98867 29 11 H 1S -0.05743 0.03948 -0.02199 0.86791 30 12 H 1S -0.00677 -0.06581 -0.01296 -0.02670 0.87251 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.86968 2 2 H 1S 0.00000 0.86999 3 3 C 1S 0.00000 0.00000 1.21863 4 1PX 0.00000 0.00000 0.00000 0.97716 5 1PY 0.00000 0.00000 0.00000 0.00000 0.93391 6 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PZ 1.00460 7 4 C 1S 0.00000 1.21846 8 1PX 0.00000 0.00000 0.98112 9 1PY 0.00000 0.00000 0.00000 0.93921 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98109 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 1.20917 12 1PX 0.00000 0.94994 13 1PY 0.00000 0.00000 0.99438 14 1PZ 0.00000 0.00000 0.00000 0.98307 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.22234 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 0.94316 17 1PY 0.00000 0.98440 18 1PZ 0.00000 0.00000 0.97428 19 7 H 1S 0.00000 0.00000 0.00000 0.86513 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.20663 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 0.98321 22 1PY 0.00000 0.95520 23 1PZ 0.00000 0.00000 0.98723 24 9 H 1S 0.00000 0.00000 0.00000 0.87338 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.22121 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 0.98528 27 1PY 0.00000 0.93904 28 1PZ 0.00000 0.00000 0.98867 29 11 H 1S 0.00000 0.00000 0.00000 0.86791 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87251 Gross orbital populations: 1 1 1 H 1S 0.86968 2 2 H 1S 0.86999 3 3 C 1S 1.21863 4 1PX 0.97716 5 1PY 0.93391 6 1PZ 1.00460 7 4 C 1S 1.21846 8 1PX 0.98112 9 1PY 0.93921 10 1PZ 0.98109 11 5 C 1S 1.20917 12 1PX 0.94994 13 1PY 0.99438 14 1PZ 0.98307 15 6 C 1S 1.22234 16 1PX 0.94316 17 1PY 0.98440 18 1PZ 0.97428 19 7 H 1S 0.86513 20 8 C 1S 1.20663 21 1PX 0.98321 22 1PY 0.95520 23 1PZ 0.98723 24 9 H 1S 0.87338 25 10 C 1S 1.22121 26 1PX 0.98528 27 1PY 0.93904 28 1PZ 0.98867 29 11 H 1S 0.86791 30 12 H 1S 0.87251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.869681 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.134303 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119882 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136566 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124177 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 0.865134 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132263 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873376 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.134203 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867913 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872514 Mulliken atomic charges: 1 1 H 0.130319 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 0.130013 29 H 0.000000 30 H 0.000000 31 C -0.134303 32 C -0.119882 33 C -0.136566 34 C -0.124177 35 H 0.134866 36 C -0.132263 37 H 0.126624 38 C -0.134203 39 H 0.132087 40 H 0.127486 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 -0.004290 32 C 0.014983 33 C -0.009943 34 C 0.007910 35 H 0.000000 36 C -0.004777 37 H 0.000000 38 C -0.003884 39 H 0.000000 40 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0439 Y= 0.0318 Z= -0.0974 Tot= 0.1114 N-N= 1.199254697488D+02 E-N=-1.693399336209D+02 KE=-4.959648563736D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.445370 -2.514328 2 O -1.162968 -2.190740 3 O -1.150437 -2.179508 4 O -0.852863 -1.817582 5 O -0.849035 -1.820437 6 O -0.659662 -1.425358 7 O -0.599779 -1.317288 8 O -0.565815 -1.659359 9 O -0.526980 -1.305694 10 O -0.518120 -1.299064 11 O -0.497114 -1.632538 12 O -0.441759 -1.249238 13 O -0.431735 -1.265484 14 O -0.356154 -1.563687 15 O -0.350838 -1.557938 16 V 0.017636 -1.439374 17 V 0.019931 -1.441633 18 V 0.104683 -1.372750 19 V 0.148271 -0.985351 20 V 0.151293 -0.959798 21 V 0.153184 -0.968629 22 V 0.159148 -0.752783 23 V 0.168790 -1.166596 24 V 0.173954 -1.147950 25 V 0.187957 -1.017976 26 V 0.191478 -1.023953 27 V 0.203210 -1.222587 28 V 0.208402 -1.152579 29 V 0.211268 -1.258190 30 V 0.225559 -1.193625 Total kinetic energy from orbitals=-4.959648563736D+01 Leave Link 601 at Thu May 7 12:04:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:04:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:04:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:04:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.72781107D-02 1.25131543D-02-3.83019566D-02 Cartesian Forces: Max 0.039252703 RMS 0.007467030 Leave Link 716 at Thu May 7 12:04:11 2009, MaxMem= 157286400 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: 0.048628919022 ONIOM: gridpoint 2 method: high system: model energy: -230.761323821714 ONIOM: gridpoint 3 method: low system: real energy: 0.144888113705 ONIOM: extrapolated energy = -230.665064627031 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.06780086D-01 3.34179695D-02 3.14578309D-03 ONIOM: Dipole moment (Debye): X= -0.2714 Y= 0.0849 Z= 0.0080 Tot= 0.2845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:04:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.06780086D-01 3.34179695D-02 3.14578309D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036872717 0.053155770 0.021014731 2 1 0.013895299 -0.023978242 -0.019975119 3 1 -0.029694876 -0.010077771 0.015105784 4 6 0.055294690 -0.029498276 -0.008223444 5 1 -0.021470100 0.024620517 0.008535424 6 1 -0.022375311 -0.008040457 -0.024190013 7 6 -0.008481019 -0.008780966 0.058600837 8 1 0.010555640 -0.024045992 -0.022666848 9 1 -0.007622723 0.028499068 -0.016458954 10 6 0.021476740 0.031323989 -0.120286150 11 1 0.012609675 -0.027724103 -0.015978785 12 1 -0.000934403 0.040985721 -0.001800408 13 6 -0.015874753 -0.004794385 0.048623920 14 1 -0.004493308 0.030119940 -0.011672124 15 1 0.007637665 -0.022116211 -0.026667337 16 6 -0.031202178 -0.032753582 -0.021300843 17 1 0.029481438 0.005291003 -0.015954454 18 1 -0.007197877 0.025148842 0.019756631 19 6 0.076876378 0.021593152 0.015443200 20 1 -0.008676434 -0.006713252 -0.004338329 21 1 0.003911080 -0.026848380 -0.027650729 22 6 -0.018133278 0.056983617 -0.001219032 23 1 0.003120689 -0.036445031 0.008538037 24 1 0.030733544 -0.002717720 -0.015593872 25 6 -0.044363709 -0.012454973 -0.037017591 26 1 0.008722310 -0.016445060 0.031086454 27 1 0.027795692 0.021957079 -0.007511098 28 6 -0.003901596 -0.071167378 -0.014158028 29 1 -0.006060662 0.006321702 0.034087407 30 1 0.002578356 0.036914211 -0.014188493 31 6 0.018315629 0.032807464 0.053107075 32 6 -0.034984124 -0.014577945 0.008955281 33 6 -0.005131137 0.006928317 0.029987006 34 6 -0.004494778 0.005540877 0.011239793 35 1 -0.001802594 -0.004705862 0.003414714 36 6 -0.038376852 -0.002748727 0.057826406 37 1 0.002483430 0.005830565 -0.001131688 38 6 -0.045367772 -0.051428415 -0.006588701 39 1 0.000952163 -0.003095233 -0.002452306 40 1 -0.002673649 0.007136127 0.011701643 ------------------------------------------------------------------- Cartesian Forces: Max 0.120286150 RMS 0.027852350 Leave Link 716 at Thu May 7 12:04:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.152505683 RMS 0.031258300 Search for a local minimum. Step number 1 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31258D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00237 0.00251 0.00274 0.00408 Eigenvalues --- 0.00480 0.00592 0.01139 0.01394 0.01631 Eigenvalues --- 0.01773 0.01878 0.01983 0.02028 0.02168 Eigenvalues --- 0.02349 0.02427 0.02462 0.02771 0.03384 Eigenvalues --- 0.03425 0.03688 0.03745 0.03845 0.04067 Eigenvalues --- 0.04388 0.04757 0.04797 0.04838 0.04877 Eigenvalues --- 0.04884 0.05031 0.05155 0.05252 0.05559 Eigenvalues --- 0.05881 0.06487 0.06709 0.07273 0.07479 Eigenvalues --- 0.07834 0.07843 0.07844 0.07986 0.08365 Eigenvalues --- 0.08556 0.09087 0.09147 0.09235 0.09953 Eigenvalues --- 0.11209 0.11671 0.11859 0.11953 0.12289 Eigenvalues --- 0.12583 0.13024 0.14781 0.15993 0.15995 Eigenvalues --- 0.15998 0.15998 0.16770 0.20262 0.21855 Eigenvalues --- 0.21875 0.21995 0.21998 0.22070 0.22652 Eigenvalues --- 0.23502 0.23955 0.24475 0.26182 0.26561 Eigenvalues --- 0.26895 0.27027 0.27554 0.27670 0.28229 Eigenvalues --- 0.28985 0.29505 0.30375 0.30574 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.40021 0.41197 Eigenvalues --- 0.44180 0.46053 0.47512 0.500151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.12660875D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.10355278 RMS(Int)= 0.00158395 Iteration 2 RMS(Cart)= 0.00298444 RMS(Int)= 0.00056354 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00056354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03413 0.00000 0.01490 0.01490 2.03691 R2 2.02201 0.03478 0.00000 0.01518 0.01518 2.03719 R3 2.94228 0.03231 0.00000 0.01788 0.01852 2.96080 R4 2.88453 -0.00117 0.00000 -0.00025 -0.00077 2.88377 R5 2.02201 0.03032 0.00000 0.01323 0.01323 2.03524 R6 2.02201 0.03390 0.00000 0.01480 0.01480 2.03680 R7 2.95443 0.07597 0.00000 0.03789 0.03842 2.99284 R8 2.02201 0.03468 0.00000 0.01514 0.01514 2.03714 R9 2.02201 0.03377 0.00000 0.01474 0.01474 2.03674 R10 2.93373 -0.02107 0.00000 -0.01107 -0.01057 2.92316 R11 2.02201 0.01830 0.00000 0.00799 0.00799 2.02999 R12 2.02201 0.02769 0.00000 0.01209 0.01209 2.03409 R13 2.95353 -0.01119 0.00000 -0.00621 -0.00569 2.94784 R14 2.02201 0.03255 0.00000 0.01421 0.01421 2.03621 R15 2.02201 0.03541 0.00000 0.01546 0.01546 2.03746 R16 2.92743 0.05063 0.00000 0.02427 0.02458 2.95200 R17 2.02201 0.03387 0.00000 0.01478 0.01478 2.03679 R18 2.02201 0.03242 0.00000 0.01415 0.01415 2.03616 R19 2.86755 0.05333 0.00000 0.02393 0.02309 2.89064 R20 2.02201 0.00669 0.00000 0.00292 0.00292 2.02492 R21 2.02201 0.03867 0.00000 0.01688 0.01688 2.03888 R22 2.91387 0.03886 0.00000 0.01787 0.01791 2.93178 R23 2.02201 0.03411 0.00000 0.01489 0.01489 2.03690 R24 2.02201 0.03441 0.00000 0.01502 0.01502 2.03703 R25 2.92839 0.03310 0.00000 0.01750 0.01809 2.94647 R26 2.02201 0.03567 0.00000 0.01557 0.01557 2.03757 R27 2.02201 0.03544 0.00000 0.01547 0.01547 2.03747 R28 2.89795 0.02966 0.00000 0.01630 0.01640 2.91435 R29 2.02201 0.03492 0.00000 0.01524 0.01524 2.03725 R30 2.02201 0.03843 0.00000 0.01677 0.01677 2.03878 R31 2.86601 -0.00058 0.00000 -0.00030 -0.00109 2.86492 R32 2.64721 0.03063 0.00000 0.01096 0.01046 2.65767 R33 2.62460 -0.00069 0.00000 0.00085 0.00102 2.62562 R34 2.67641 -0.00449 0.00000 -0.00245 -0.00275 2.67365 R35 2.02201 0.00292 0.00000 0.00127 0.00127 2.02328 R36 2.58606 0.02776 0.00000 0.01100 0.01067 2.59673 R37 2.02201 0.00521 0.00000 0.00227 0.00227 2.02428 R38 2.67521 -0.01583 0.00000 -0.00587 -0.00567 2.66955 R39 2.02201 0.00343 0.00000 0.00150 0.00150 2.02350 R40 2.60980 0.05566 0.00000 0.02079 0.02030 2.63010 R41 2.02201 0.00281 0.00000 0.00123 0.00123 2.02323 A1 1.90321 0.01018 0.00000 0.00491 0.00516 1.90837 A2 1.92681 -0.06990 0.00000 -0.04312 -0.04316 1.88365 A3 1.92892 0.01376 0.00000 0.00657 0.00605 1.93497 A4 1.92381 0.03307 0.00000 0.01960 0.01912 1.94292 A5 1.92193 -0.05401 0.00000 -0.03242 -0.03287 1.88907 A6 1.85905 0.06720 0.00000 0.04474 0.04625 1.90530 A7 1.89610 -0.02673 0.00000 -0.01373 -0.01404 1.88205 A8 1.91317 -0.00307 0.00000 -0.00499 -0.00587 1.90730 A9 1.93156 0.05817 0.00000 0.03837 0.04015 1.97171 A10 1.91368 0.00547 0.00000 0.00184 0.00206 1.91574 A11 1.90628 0.01746 0.00000 0.01106 0.00988 1.91615 A12 1.90300 -0.05108 0.00000 -0.03242 -0.03224 1.87075 A13 1.90048 -0.01279 0.00000 -0.00602 -0.00614 1.89434 A14 1.90823 -0.03030 0.00000 -0.01642 -0.01650 1.89173 A15 1.93248 0.07298 0.00000 0.03908 0.03950 1.97198 A16 1.91380 0.01126 0.00000 0.00450 0.00440 1.91821 A17 1.89487 -0.03650 0.00000 -0.01928 -0.01870 1.87617 A18 1.91383 -0.00478 0.00000 -0.00193 -0.00267 1.91116 A19 1.88252 -0.05423 0.00000 -0.02915 -0.02878 1.85374 A20 1.92590 -0.03441 0.00000 -0.01791 -0.01797 1.90793 A21 1.93260 0.15251 0.00000 0.08301 0.08390 2.01650 A22 1.91392 0.03884 0.00000 0.02083 0.02014 1.93406 A23 1.89826 -0.03818 0.00000 -0.02017 -0.02023 1.87803 A24 1.91022 -0.06421 0.00000 -0.03641 -0.03645 1.87376 A25 1.93545 -0.01640 0.00000 -0.01118 -0.01074 1.92472 A26 1.89725 0.03473 0.00000 0.02197 0.02162 1.91887 A27 1.88971 -0.03188 0.00000 -0.01936 -0.01943 1.87028 A28 1.90772 -0.00529 0.00000 -0.00240 -0.00239 1.90532 A29 1.94077 0.01765 0.00000 0.00893 0.00832 1.94908 A30 1.89191 0.00206 0.00000 0.00268 0.00321 1.89513 A31 1.94183 -0.00102 0.00000 0.00158 0.00205 1.94388 A32 1.94978 -0.03875 0.00000 -0.02189 -0.02193 1.92786 A33 1.78798 0.06275 0.00000 0.03225 0.03148 1.81946 A34 1.89226 0.01132 0.00000 0.00446 0.00429 1.89655 A35 1.96103 -0.04615 0.00000 -0.02651 -0.02588 1.93515 A36 1.93058 0.01181 0.00000 0.01019 0.01018 1.94076 A37 1.84828 0.00856 0.00000 0.00721 0.00637 1.85465 A38 1.88212 -0.03813 0.00000 -0.02324 -0.02349 1.85863 A39 2.06974 0.05548 0.00000 0.03159 0.03360 2.10334 A40 1.93265 0.00429 0.00000 0.00090 0.00111 1.93376 A41 1.86745 -0.02752 0.00000 -0.01522 -0.01603 1.85142 A42 1.86303 -0.00334 0.00000 -0.00178 -0.00218 1.86085 A43 1.80997 0.00794 0.00000 0.00587 0.00484 1.81481 A44 1.94943 -0.04713 0.00000 -0.02921 -0.02904 1.92039 A45 2.01523 0.07133 0.00000 0.04453 0.04614 2.06137 A46 1.92707 0.00502 0.00000 0.00110 0.00121 1.92828 A47 1.88564 -0.03935 0.00000 -0.02409 -0.02443 1.86121 A48 1.87483 0.00080 0.00000 0.00079 0.00019 1.87502 A49 1.83318 0.00738 0.00000 0.00388 0.00308 1.83625 A50 1.96497 -0.04950 0.00000 -0.03120 -0.03071 1.93427 A51 1.95007 0.07178 0.00000 0.04817 0.04896 1.99903 A52 1.92028 0.00843 0.00000 0.00384 0.00381 1.92409 A53 1.96200 -0.04532 0.00000 -0.02896 -0.02857 1.93343 A54 1.83621 0.00478 0.00000 0.00267 0.00196 1.83817 A55 1.90040 0.02173 0.00000 0.01159 0.01155 1.91196 A56 1.88906 -0.04627 0.00000 -0.02772 -0.02767 1.86139 A57 1.96346 0.04535 0.00000 0.03061 0.03068 1.99414 A58 1.91970 0.00284 0.00000 0.00068 0.00074 1.92044 A59 1.97072 -0.04421 0.00000 -0.02709 -0.02647 1.94424 A60 1.81749 0.01832 0.00000 0.01059 0.00996 1.82744 A61 2.21132 0.01555 0.00000 0.00907 0.00949 2.22080 A62 1.95826 0.00004 0.00000 -0.00024 -0.00112 1.95714 A63 2.11206 -0.01617 0.00000 -0.00928 -0.00887 2.10319 A64 2.05069 0.02306 0.00000 0.01004 0.00931 2.05999 A65 2.11646 -0.00786 0.00000 -0.00288 -0.00253 2.11393 A66 2.11570 -0.01551 0.00000 -0.00741 -0.00709 2.10861 A67 2.09848 -0.01262 0.00000 -0.00571 -0.00583 2.09265 A68 2.09256 0.00521 0.00000 0.00215 0.00208 2.09464 A69 2.09188 0.00669 0.00000 0.00301 0.00291 2.09478 A70 2.07594 0.00011 0.00000 -0.00007 -0.00017 2.07577 A71 2.10338 -0.00030 0.00000 -0.00016 -0.00030 2.10308 A72 2.10376 -0.00031 0.00000 -0.00015 -0.00028 2.10349 A73 2.08608 0.01294 0.00000 0.00612 0.00543 2.09150 A74 2.09826 -0.01714 0.00000 -0.00946 -0.00915 2.08911 A75 2.09870 0.00400 0.00000 0.00317 0.00349 2.10219 A76 2.17190 -0.02987 0.00000 -0.01819 -0.01907 2.15282 A77 2.00654 0.04954 0.00000 0.02886 0.02946 2.03600 A78 2.10463 -0.01969 0.00000 -0.01070 -0.01042 2.09421 D1 -3.12079 -0.00209 0.00000 -0.00025 -0.00046 -3.12125 D2 1.07160 0.00922 0.00000 0.00875 0.00877 1.08036 D3 -1.02801 0.03781 0.00000 0.02795 0.02747 -1.00054 D4 1.05868 0.00898 0.00000 0.00881 0.00895 1.06763 D5 -1.03212 0.02028 0.00000 0.01781 0.01817 -1.01395 D6 -3.13173 0.04887 0.00000 0.03701 0.03688 -3.09485 D7 -1.02603 0.01589 0.00000 0.01050 0.00930 -1.01673 D8 -3.11683 0.02719 0.00000 0.01951 0.01852 -3.09831 D9 1.06675 0.05579 0.00000 0.03870 0.03723 1.10398 D10 -0.52608 0.04357 0.00000 0.03581 0.03596 -0.49012 D11 2.59899 0.04135 0.00000 0.03387 0.03363 2.63262 D12 1.57779 0.03003 0.00000 0.02509 0.02507 1.60286 D13 -1.58033 0.02780 0.00000 0.02314 0.02275 -1.55759 D14 -2.61947 0.07960 0.00000 0.05713 0.05656 -2.56292 D15 0.50559 0.07737 0.00000 0.05519 0.05423 0.55983 D16 1.10315 0.00900 0.00000 0.00432 0.00348 1.10663 D17 -3.08938 -0.00301 0.00000 -0.00359 -0.00442 -3.09380 D18 -0.97892 0.01770 0.00000 0.00815 0.00645 -0.97247 D19 -3.09337 0.02283 0.00000 0.01796 0.01815 -3.07522 D20 -1.00271 0.01082 0.00000 0.01005 0.01025 -0.99246 D21 1.10774 0.03154 0.00000 0.02179 0.02113 1.12887 D22 -1.00252 0.00930 0.00000 0.00738 0.00725 -0.99527 D23 1.08814 -0.00271 0.00000 -0.00054 -0.00065 1.08749 D24 -3.08459 0.01801 0.00000 0.01121 0.01022 -3.07437 D25 1.03162 0.00080 0.00000 0.00217 0.00226 1.03389 D26 -1.05870 0.00682 0.00000 0.00512 0.00508 -1.05362 D27 3.10681 0.00932 0.00000 0.00777 0.00762 3.11443 D28 -1.05382 -0.00450 0.00000 -0.00184 -0.00186 -1.05569 D29 3.13903 0.00151 0.00000 0.00111 0.00095 3.13999 D30 1.02136 0.00402 0.00000 0.00376 0.00349 1.02486 D31 3.13876 0.00667 0.00000 0.00547 0.00546 -3.13897 D32 1.04843 0.01268 0.00000 0.00843 0.00828 1.05671 D33 -1.06924 0.01519 0.00000 0.01107 0.01082 -1.05842 D34 1.17871 0.01517 0.00000 0.01038 0.00965 1.18836 D35 -0.91895 0.00958 0.00000 0.00618 0.00550 -0.91345 D36 -2.97080 0.00572 0.00000 0.00165 0.00084 -2.96995 D37 -3.03884 0.01554 0.00000 0.01141 0.01114 -3.02770 D38 1.14669 0.00995 0.00000 0.00720 0.00698 1.15367 D39 -0.90516 0.00609 0.00000 0.00267 0.00233 -0.90283 D40 -0.94820 0.00168 0.00000 0.00298 0.00309 -0.94510 D41 -3.04585 -0.00391 0.00000 -0.00123 -0.00106 -3.04691 D42 1.18549 -0.00777 0.00000 -0.00575 -0.00572 1.17977 D43 3.02333 0.03589 0.00000 0.02643 0.02609 3.04942 D44 -1.14237 0.02265 0.00000 0.01798 0.01786 -1.12451 D45 0.92448 0.05434 0.00000 0.03818 0.03723 0.96170 D46 -1.12942 0.00546 0.00000 0.00529 0.00517 -1.12426 D47 0.98806 -0.00778 0.00000 -0.00315 -0.00306 0.98500 D48 3.05491 0.02390 0.00000 0.01705 0.01630 3.07121 D49 0.96807 0.01103 0.00000 0.00950 0.00942 0.97749 D50 3.08555 -0.00221 0.00000 0.00106 0.00119 3.08674 D51 -1.13079 0.02947 0.00000 0.02125 0.02056 -1.11023 D52 -1.07209 0.02445 0.00000 0.01825 0.01837 -1.05372 D53 0.99746 0.01485 0.00000 0.01145 0.01127 1.00873 D54 3.11512 0.01788 0.00000 0.01206 0.01207 3.12719 D55 3.12562 0.01061 0.00000 0.01001 0.01024 3.13586 D56 -1.08801 0.00101 0.00000 0.00320 0.00314 -1.08487 D57 1.02965 0.00404 0.00000 0.00381 0.00394 1.03359 D58 1.00828 0.01957 0.00000 0.01535 0.01546 1.02374 D59 3.07783 0.00997 0.00000 0.00854 0.00836 3.08619 D60 -1.08770 0.01300 0.00000 0.00916 0.00916 -1.07854 D61 3.00902 0.03506 0.00000 0.02739 0.02697 3.03598 D62 -1.19886 0.02221 0.00000 0.01760 0.01695 -1.18191 D63 0.94989 0.04031 0.00000 0.02947 0.02880 0.97869 D64 0.92292 0.00918 0.00000 0.00921 0.00920 0.93212 D65 2.99823 -0.00367 0.00000 -0.00058 -0.00082 2.99741 D66 -1.13621 0.01443 0.00000 0.01129 0.01103 -1.12518 D67 -1.14685 0.01992 0.00000 0.01683 0.01703 -1.12982 D68 0.92846 0.00707 0.00000 0.00704 0.00701 0.93547 D69 3.07720 0.02517 0.00000 0.01892 0.01886 3.09606 D70 2.65293 0.02834 0.00000 0.02189 0.02083 2.67376 D71 -1.54081 0.01617 0.00000 0.01195 0.01086 -1.52995 D72 0.52110 0.03804 0.00000 0.02731 0.02537 0.54647 D73 0.63648 0.00330 0.00000 0.00478 0.00474 0.64122 D74 2.72593 -0.00887 0.00000 -0.00516 -0.00523 2.72070 D75 -1.49535 0.01300 0.00000 0.01020 0.00928 -1.48607 D76 -1.44255 0.01820 0.00000 0.01607 0.01617 -1.42638 D77 0.64690 0.00603 0.00000 0.00613 0.00619 0.65309 D78 2.70881 0.02789 0.00000 0.02149 0.02070 2.72951 D79 2.69098 0.03372 0.00000 0.02438 0.02353 2.71451 D80 -1.50572 0.02274 0.00000 0.01576 0.01490 -1.49082 D81 0.49274 0.04196 0.00000 0.02871 0.02659 0.51933 D82 0.63493 0.00606 0.00000 0.00621 0.00626 0.64118 D83 2.72141 -0.00491 0.00000 -0.00241 -0.00238 2.71903 D84 -1.56331 0.01431 0.00000 0.01053 0.00931 -1.55400 D85 -1.45480 0.01769 0.00000 0.01575 0.01582 -1.43898 D86 0.63168 0.00671 0.00000 0.00713 0.00719 0.63887 D87 2.63014 0.02594 0.00000 0.02007 0.01888 2.64902 D88 0.45258 0.04701 0.00000 0.03215 0.03171 0.48429 D89 -2.62925 0.05883 0.00000 0.04106 0.04120 -2.58805 D90 -1.70709 0.01685 0.00000 0.01376 0.01322 -1.69387 D91 1.49427 0.02867 0.00000 0.02267 0.02271 1.51698 D92 2.49414 0.02520 0.00000 0.02055 0.02006 2.51420 D93 -0.58768 0.03702 0.00000 0.02946 0.02955 -0.55813 D94 -2.84245 0.03666 0.00000 0.02828 0.02952 -2.81293 D95 0.27164 0.02401 0.00000 0.01788 0.01852 0.29016 D96 0.23457 0.02452 0.00000 0.01901 0.01963 0.25419 D97 -2.93453 0.01187 0.00000 0.00861 0.00863 -2.92590 D98 2.85705 -0.04781 0.00000 -0.03728 -0.03806 2.81899 D99 -0.25955 -0.01446 0.00000 -0.01190 -0.01235 -0.27190 D100 -0.22863 -0.03795 0.00000 -0.02964 -0.02999 -0.25862 D101 2.93796 -0.00460 0.00000 -0.00425 -0.00428 2.93368 D102 -0.03133 0.02009 0.00000 0.01401 0.01397 -0.01736 D103 3.09458 -0.01684 0.00000 -0.01402 -0.01443 3.08015 D104 3.13775 0.03261 0.00000 0.02433 0.02485 -3.12058 D105 -0.01952 -0.00432 0.00000 -0.00370 -0.00354 -0.02306 D106 0.00856 0.01452 0.00000 0.00958 0.00945 0.01800 D107 -3.11423 0.02665 0.00000 0.02008 0.02041 -3.09382 D108 3.12516 -0.01884 0.00000 -0.01581 -0.01628 3.10888 D109 0.00238 -0.00672 0.00000 -0.00531 -0.00532 -0.00294 D110 2.94192 -0.04650 0.00000 -0.03624 -0.03691 2.90501 D111 -0.18227 -0.04476 0.00000 -0.03454 -0.03486 -0.21713 D112 -0.18399 -0.00956 0.00000 -0.00820 -0.00851 -0.19249 D113 2.97501 -0.00782 0.00000 -0.00650 -0.00646 2.96855 D114 -2.93026 0.03152 0.00000 0.02537 0.02625 -2.90401 D115 0.19550 0.02925 0.00000 0.02341 0.02390 0.21940 D116 0.19252 0.01916 0.00000 0.01472 0.01507 0.20759 D117 -2.96490 0.01689 0.00000 0.01276 0.01272 -2.95219 Item Value Threshold Converged? Maximum Force 0.152506 0.000450 NO RMS Force 0.031258 0.000300 NO Maximum Displacement 0.385981 0.001800 NO RMS Displacement 0.104384 0.001200 NO Predicted change in Energy=-1.354155D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:04:11 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.069858 1.036752 1.394799 2 1 0 0.337615 0.247245 0.784489 3 1 0 -0.983315 0.696726 1.855376 4 6 0 -0.324537 2.277039 0.471951 5 1 0 -0.712237 3.071669 1.086920 6 1 0 -1.046908 2.015732 -0.284102 7 6 0 0.981146 2.767861 -0.278072 8 1 0 1.313442 1.982339 -0.937343 9 1 0 0.734297 3.647247 -0.850259 10 6 0 2.146882 3.089757 0.686420 11 1 0 2.350002 2.182574 1.224679 12 1 0 1.846141 3.874429 1.359081 13 6 0 3.476032 3.542991 0.007212 14 1 0 3.350314 4.509988 -0.451214 15 1 0 3.765904 2.828816 -0.746709 16 6 0 4.575124 3.569110 1.116975 17 1 0 5.546298 3.786277 0.703018 18 1 0 4.342534 4.314040 1.859916 19 6 0 4.539812 2.161635 1.715002 20 1 0 3.551689 2.026829 2.106981 21 1 0 4.725558 1.478247 0.901019 22 6 0 5.512715 1.766366 2.857001 23 1 0 5.189818 0.778872 3.144080 24 1 0 6.524841 1.739584 2.487062 25 6 0 5.512405 2.631015 4.154502 26 1 0 5.842771 1.966908 4.937073 27 1 0 6.191057 3.463528 4.060513 28 6 0 4.147344 3.255940 4.507318 29 1 0 4.104187 3.454032 5.566149 30 1 0 4.078614 4.180332 3.955279 31 6 0 2.952885 2.443385 4.047505 32 6 0 2.892336 1.051001 3.859084 33 6 0 1.866388 3.246753 3.724073 34 6 0 1.848229 0.533439 3.056754 35 1 0 3.633734 0.402966 4.279468 36 6 0 0.851541 2.745295 2.945061 37 1 0 1.842419 4.269249 4.042513 38 6 0 0.906073 1.427371 2.501019 39 1 0 1.796957 -0.514127 2.840945 40 1 0 0.037497 3.380176 2.661248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077884 0.000000 3 H 1.078032 1.758888 0.000000 4 C 1.566787 2.157821 2.201192 0.000000 5 H 2.155997 3.028370 2.510849 1.077002 0.000000 6 H 2.175255 2.487235 2.514198 1.077829 1.762585 7 C 2.626756 2.810102 3.563750 1.583745 2.196144 8 H 2.871679 2.632014 3.837600 2.180810 3.063928 9 H 3.535765 3.793385 4.356172 2.178723 2.485239 10 C 3.103316 3.370896 4.109890 2.610445 2.887090 11 H 2.682829 2.826476 3.703583 2.780050 3.191672 12 H 3.424140 3.970173 4.283682 2.837340 2.695143 13 C 4.558505 4.616900 5.603813 4.032733 4.350806 14 H 5.212361 5.364168 6.216243 4.398047 4.575908 15 H 4.744536 4.556561 5.819943 4.303637 4.845092 16 C 5.297724 5.394610 6.300165 5.108051 5.310795 17 H 6.291237 6.297759 7.314992 6.066127 6.310888 18 H 5.515991 5.808162 6.438141 5.278008 5.262292 19 C 4.755728 4.710542 5.715820 5.021990 5.367184 20 H 3.821395 3.904636 4.732732 4.214387 4.507026 21 H 4.840945 4.558837 5.840617 5.130851 5.669494 22 C 5.816829 5.777949 6.659264 6.326355 6.602047 23 H 5.548935 5.421639 6.306749 6.308161 6.657558 24 H 6.721389 6.588445 7.606510 7.159854 7.490671 25 C 6.428009 6.619501 7.156943 6.910599 6.953445 26 H 6.955004 7.106894 7.596425 7.620314 7.681947 27 H 7.224564 7.439058 7.999340 7.532496 7.526704 28 C 5.691869 6.117658 6.317123 6.102472 5.945470 29 H 6.376994 6.880030 6.874246 6.851990 6.588447 30 H 5.800687 6.286347 6.493707 5.928224 5.692879 31 C 4.260568 4.723340 4.832176 4.853221 4.753201 32 C 3.853245 4.077469 4.377331 4.829504 4.976036 33 C 3.749489 4.469379 4.256228 4.039405 3.692498 34 C 2.587369 2.743547 3.080197 3.800298 4.108387 35 H 4.737045 4.806613 5.222993 5.803210 6.016793 36 C 2.484232 3.342521 2.958166 2.778254 2.450430 37 H 4.595240 5.390331 5.052847 4.627473 4.086073 38 C 1.526023 2.159240 2.126143 2.520606 2.705978 39 H 2.825166 2.634080 3.188640 4.231250 4.714932 40 H 2.665906 3.664362 2.982012 2.478105 1.770816 6 7 8 9 10 6 H 0.000000 7 C 2.163038 0.000000 8 H 2.449304 1.078009 0.000000 9 H 2.480940 1.077799 1.764911 0.000000 10 C 3.506528 1.546870 2.134855 2.160457 0.000000 11 H 3.720651 2.115322 2.406011 3.010172 1.074225 12 H 3.811106 2.157077 3.022803 2.483745 1.076395 13 C 4.782715 2.628055 2.829243 2.874585 1.559931 14 H 5.058141 2.945835 3.282405 2.783362 2.181631 15 H 4.902883 2.824573 2.601429 3.141845 2.177884 16 C 5.998603 3.937619 4.168529 4.316025 2.512273 17 H 6.897797 4.779156 4.884880 5.058394 3.470078 18 H 6.238999 4.273242 4.736759 4.561692 2.774319 19 C 5.935414 4.123586 4.180496 4.823852 2.765050 20 H 5.183097 3.584035 3.778841 4.394169 2.263027 21 H 5.917327 4.132068 3.908481 4.868439 3.048374 22 C 7.277181 5.600607 5.663707 6.333622 4.218010 23 H 7.223503 5.777554 5.756096 6.635811 4.543098 24 H 8.067650 6.279799 6.240525 6.950344 4.922580 25 C 7.943825 6.340249 6.631663 6.993617 4.854356 26 H 8.644693 7.174585 7.417804 7.900206 5.743555 27 H 8.565040 6.815457 7.138880 7.343409 5.280109 28 C 7.174683 5.758733 6.268764 6.364405 4.316101 29 H 7.926406 6.661767 7.228384 7.250088 5.270245 30 H 6.994913 5.432371 6.034493 5.878931 3.950491 31 C 5.911349 4.764836 5.267736 5.509946 3.516295 32 C 5.797787 4.869940 5.134784 5.794439 3.844219 33 C 5.105700 4.126761 4.861408 4.729328 3.054613 34 C 4.662653 4.106768 4.282303 5.118730 3.498920 35 H 6.733171 5.779284 5.923959 6.726529 4.726475 36 C 3.816262 3.225817 3.983530 3.902783 2.626408 37 H 5.669756 4.654397 5.505337 5.055100 3.570330 38 C 3.452130 3.086405 3.506604 4.023483 2.756067 39 H 4.924801 4.600572 4.554293 5.663149 4.213360 40 H 3.422386 3.147222 4.065937 3.589922 2.904100 11 12 13 14 15 11 H 0.000000 12 H 1.770399 0.000000 13 C 2.144972 2.143349 0.000000 14 H 3.037449 2.437958 1.077517 0.000000 15 H 2.511728 3.035317 1.078179 1.756808 0.000000 16 C 2.623976 2.756662 1.562133 2.201052 2.162451 17 H 3.613904 3.758903 2.197575 2.584252 2.487619 18 H 2.986111 2.583810 2.185830 2.522741 3.054978 19 C 2.244131 3.211885 2.440557 3.409129 2.665350 20 H 1.498922 2.623333 2.591042 3.570853 2.971972 21 H 2.498820 3.773931 2.573592 3.593228 2.336661 22 C 3.583359 4.486809 3.927565 4.811208 4.143293 23 H 3.703922 4.893759 4.518557 5.498286 4.622558 24 H 4.383963 5.264992 4.324022 5.136753 4.388102 25 C 4.334254 4.775139 4.709408 5.423818 5.206848 26 H 5.101747 5.693305 5.691135 6.458578 6.112417 27 H 4.943329 5.132725 4.879233 5.433284 5.421587 28 C 3.893363 3.948350 4.558949 5.176383 5.285143 29 H 4.852024 4.793217 5.595022 6.155650 6.352756 30 H 3.799384 3.437697 4.044322 4.478423 4.902355 31 C 2.898248 3.240431 4.219808 4.966616 4.877914 32 C 2.917991 3.913602 4.624676 5.545539 5.013689 33 C 2.759227 2.446953 4.061252 4.607692 4.875523 34 C 2.515537 3.747575 4.583323 5.511356 4.838653 35 H 3.761211 4.875982 5.304413 6.271149 5.582533 36 C 2.349842 2.186208 4.019357 4.570852 4.704217 37 H 3.542886 2.712325 4.413592 4.746081 5.358292 38 C 2.069857 2.859343 4.159280 4.918590 4.548672 39 H 3.192236 4.632253 5.225853 6.204270 5.284248 40 H 2.974166 2.282788 4.346716 4.683872 5.081259 16 17 18 19 20 16 C 0.000000 17 H 1.077823 0.000000 18 H 1.077488 1.750998 0.000000 19 C 1.529662 2.162542 2.166279 0.000000 20 H 2.099086 3.007530 2.432655 1.071544 0.000000 21 H 2.107362 2.457605 3.017932 1.078930 1.770100 22 C 2.675191 2.953102 2.975591 1.551431 2.115654 23 H 3.503203 3.889775 3.855435 2.092082 2.305740 24 H 3.004280 2.886055 3.432724 2.171300 3.011080 25 C 3.314376 3.639852 3.076734 2.667848 2.898584 26 H 4.332104 4.617924 4.150739 3.481000 3.641712 27 H 3.359583 3.434043 2.997171 3.150072 3.584223 28 C 3.431545 4.087913 2.857694 3.024659 2.761728 29 H 4.475508 5.083317 3.812162 4.085509 3.782592 30 H 2.945520 3.589788 2.116147 3.050685 2.886422 31 C 3.533684 4.440129 3.196251 2.835188 2.073095 32 C 4.085561 4.948333 4.092330 2.923144 2.111125 33 C 3.773344 4.791618 3.278030 3.515827 2.635041 34 C 4.518185 5.458640 4.684754 3.419933 2.456432 35 H 4.572969 5.281637 4.653292 3.238886 2.713551 36 C 4.229142 5.305766 3.978132 3.931545 2.917084 37 H 4.064067 5.010410 3.319083 4.139477 3.419991 38 C 4.468172 5.507172 4.533557 3.789595 2.741150 39 H 5.230976 6.092764 5.545591 3.993834 3.173995 40 H 4.796930 5.860587 4.477453 4.759314 3.806352 21 22 23 24 25 21 H 0.000000 22 C 2.128026 0.000000 23 H 2.394992 1.077879 0.000000 24 H 2.412726 1.077948 1.771137 0.000000 25 C 3.540220 1.559207 2.134350 2.144769 0.000000 26 H 4.216240 2.115621 2.247799 2.553321 1.078238 27 H 4.008918 2.188366 3.008273 2.357783 1.078184 28 C 4.062009 2.608949 3.013476 3.468899 1.542206 29 H 5.104239 3.488789 3.768486 4.275473 2.157123 30 H 4.128960 3.014978 3.669162 3.754589 2.120337 31 C 3.738213 2.903168 2.930981 3.960958 2.568617 32 C 3.506193 2.895221 2.421510 3.943563 3.073837 33 C 4.390000 4.029772 4.179954 5.050044 3.722612 34 C 3.717375 3.871495 3.351728 4.863130 4.362460 35 H 3.709747 2.722654 1.962603 3.654828 2.917057 36 C 4.559773 4.763675 4.767293 5.779927 4.816582 37 H 5.096192 4.597928 4.918841 5.544701 4.020591 38 C 4.141383 4.632796 4.380018 5.627453 5.039947 39 H 4.038511 4.359790 3.643521 5.249508 5.042014 40 H 5.356646 5.711455 5.791919 6.693842 5.724130 26 27 28 29 30 26 H 0.000000 27 H 1.769048 0.000000 28 C 2.172732 2.102258 0.000000 29 H 2.372751 2.573336 1.078065 0.000000 30 H 2.995900 2.233226 1.078876 1.767220 0.000000 31 C 3.061014 3.395088 1.516050 2.157124 2.071897 32 C 3.272005 4.091750 2.618589 3.187038 3.348017 33 C 4.349827 4.343149 2.411705 2.905848 2.412254 34 C 4.641853 5.334145 3.847347 4.462765 4.368271 35 H 2.785355 3.994356 2.907778 3.344529 3.817265 36 C 5.430136 5.501866 3.682897 4.236994 3.673401 37 H 4.701472 4.422688 2.560376 2.846339 2.239662 38 C 5.531406 5.874438 4.227853 4.871377 4.445074 39 H 5.188246 6.051215 4.744947 5.338195 5.337195 40 H 6.393584 6.311196 4.507134 4.998187 4.318031 31 32 33 34 35 31 C 0.000000 32 C 1.406379 0.000000 33 C 1.389418 2.427369 0.000000 34 C 2.418625 1.414837 2.794229 0.000000 35 H 2.163486 1.070675 3.393980 2.167967 0.000000 36 C 2.392108 2.805515 1.374130 2.428616 3.873984 37 H 2.137040 3.390146 1.071204 3.863682 4.267681 38 C 2.759229 2.435413 2.393369 1.412663 3.413565 39 H 3.396886 2.164737 3.863800 1.070792 2.506822 40 H 3.361365 3.874270 2.119491 3.396924 4.941188 36 37 38 39 40 36 C 0.000000 37 H 2.123364 0.000000 38 C 1.391787 3.365891 0.000000 39 H 3.395362 4.932192 2.163016 0.000000 40 H 1.070649 2.440509 2.143256 4.277100 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): 0.8364903 0.4709236 0.3723554 Leave Link 202 at Thu May 7 12:04:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:04:12 2009, MaxMem= 157286400 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= 573.153210360 ECS= 6.847999268 EG= 0.717021930 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 580.718231558 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 668.1580830661 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:04:12 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:04:12 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:04:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:04:13 2009, MaxMem= 157286400 cpu: 0.5 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.803992279734302E-01 DIIS: error= 6.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.803992279734302E-01 IErMin= 1 ErrMin= 6.64D-03 ErrMax= 6.64D-03 EMaxC= 1.00D-01 BMatC= 6.03D-03 BMatP= 6.03D-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=1.58D-03 MaxDP=1.43D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.605229099530789E-01 Delta-E= -0.019876318020 Rises=F Damp=F DIIS: error= 2.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.605229099530789E-01 IErMin= 2 ErrMin= 2.75D-03 ErrMax= 2.75D-03 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 6.03D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.75D-02 Coeff-Com: -0.448D+00 0.145D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.436D+00 0.144D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=9.27D-04 MaxDP=9.22D-03 DE=-1.99D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.568715083496727E-01 Delta-E= -0.003651401603 Rises=F Damp=F DIIS: error= 4.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.568715083496727E-01 IErMin= 3 ErrMin= 4.74D-04 ErrMax= 4.74D-04 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.142D+00-0.593D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.141D+00-0.590D+00 0.145D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=2.48D-03 DE=-3.65D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.567098290731565E-01 Delta-E= -0.000161679277 Rises=F Damp=F DIIS: error= 6.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.567098290731565E-01 IErMin= 4 ErrMin= 6.19D-05 ErrMax= 6.19D-05 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 2.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.234D+00-0.644D+00 0.146D+01 Coeff: -0.539D-01 0.234D+00-0.644D+00 0.146D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=5.87D-04 DE=-1.62D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.567053970504503E-01 Delta-E= -0.000004432023 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.567053970504503E-01 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 2.52D-05 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 6.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01-0.870D-01 0.249D+00-0.730D+00 0.155D+01 Coeff: 0.198D-01-0.870D-01 0.249D+00-0.730D+00 0.155D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.79D-04 DE=-4.43D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.567048176474145E-01 Delta-E= -0.000000579403 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.567048176474145E-01 IErMin= 6 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 9.65D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.119D-01-0.365D-01 0.151D+00-0.677D+00 0.155D+01 Coeff: -0.268D-02 0.119D-01-0.365D-01 0.151D+00-0.677D+00 0.155D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=1.55D-04 DE=-5.79D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.567046841114234E-01 Delta-E= -0.000000133536 Rises=F Damp=F DIIS: error= 6.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.567046841114234E-01 IErMin= 7 ErrMin= 6.50D-06 ErrMax= 6.50D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 9.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.860D-02-0.240D-01 0.570D-01 0.630D-02-0.683D+00 Coeff-Com: 0.164D+01 Coeff: -0.197D-02 0.860D-02-0.240D-01 0.570D-01 0.630D-02-0.683D+00 Coeff: 0.164D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=9.01D-05 DE=-1.34D-07 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.567046506204179E-01 Delta-E= -0.000000033491 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.567046506204179E-01 IErMin= 8 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-03-0.177D-02 0.531D-02-0.169D-01 0.524D-01-0.122D-01 Coeff-Com: -0.458D+00 0.143D+01 Coeff: 0.399D-03-0.177D-02 0.531D-02-0.169D-01 0.524D-01-0.122D-01 Coeff: -0.458D+00 0.143D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=3.52D-05 DE=-3.35D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.567046461368363E-01 Delta-E= -0.000000004484 Rises=F Damp=F DIIS: error= 7.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.567046461368363E-01 IErMin= 9 ErrMin= 7.33D-07 ErrMax= 7.33D-07 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.187D-03 0.460D-03-0.120D-02 0.348D-03 0.182D-01 Coeff-Com: -0.255D-01-0.288D+00 0.130D+01 Coeff: 0.448D-04-0.187D-03 0.460D-03-0.120D-02 0.348D-03 0.182D-01 Coeff: -0.255D-01-0.288D+00 0.130D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.20D-07 MaxDP=1.04D-05 DE=-4.48D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.567046456858407E-01 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.567046456858407E-01 IErMin=10 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 5.66D-12 BMatP= 4.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04 0.973D-04-0.235D-03 0.388D-03-0.438D-03-0.136D-02 Coeff-Com: 0.107D-01 0.119D-01-0.332D+00 0.131D+01 Coeff: -0.236D-04 0.973D-04-0.235D-03 0.388D-03-0.438D-03-0.136D-02 Coeff: 0.107D-01 0.119D-01-0.332D+00 0.131D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=2.41D-06 DE=-4.51D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.567046456337721E-01 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.86D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.567046456337721E-01 IErMin=11 ErrMin= 8.86D-08 ErrMax= 8.86D-08 EMaxC= 1.00D-01 BMatC= 9.07D-13 BMatP= 5.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-05-0.385D-04 0.926D-04-0.138D-03-0.803D-04 0.138D-02 Coeff-Com: -0.360D-02 0.693D-03 0.649D-01-0.553D+00 0.149D+01 Coeff: 0.948D-05-0.385D-04 0.926D-04-0.138D-03-0.803D-04 0.138D-02 Coeff: -0.360D-02 0.693D-03 0.649D-01-0.553D+00 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=6.83D-08 MaxDP=1.55D-06 DE=-5.21D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.567046456251319E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.567046456251319E-01 IErMin=12 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 9.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-05 0.167D-04-0.442D-04 0.949D-04-0.167D-03-0.765D-04 Coeff-Com: 0.905D-03-0.220D-02-0.113D-01 0.149D+00-0.756D+00 0.162D+01 Coeff: -0.397D-05 0.167D-04-0.442D-04 0.949D-04-0.167D-03-0.765D-04 Coeff: 0.905D-03-0.220D-02-0.113D-01 0.149D+00-0.756D+00 0.162D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=8.20D-07 DE=-8.64D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.567046456242224E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.99D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= 0.567046456242224E-01 IErMin=13 ErrMin= 8.99D-09 ErrMax= 8.99D-09 EMaxC= 1.00D-01 BMatC= 1.24D-14 BMatP= 1.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05-0.457D-05 0.121D-04-0.284D-04 0.677D-04-0.645D-04 Coeff-Com: -0.149D-03 0.702D-03 0.783D-03-0.140D-01 0.108D+00-0.465D+00 Coeff-Com: 0.137D+01 Coeff: 0.108D-05-0.457D-05 0.121D-04-0.284D-04 0.677D-04-0.645D-04 Coeff: -0.149D-03 0.702D-03 0.783D-03-0.140D-01 0.108D+00-0.465D+00 Coeff: 0.137D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=8.08D-09 MaxDP=2.11D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=8.08D-09 MaxDP=2.11D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.567046456242E-01 A.U. after 14 cycles Convg = 0.8080D-08 -V/T = 1.0004 KE=-1.442388210023D+02 PE=-1.132252301434D+03 EE= 6.083897440156D+02 Leave Link 502 at Thu May 7 12:04:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:04:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:04:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:04:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-3.75520379D-02 4.11309183D-03-4.06276990D-02 Cartesian Forces: Max 0.069907635 RMS 0.022271420 Leave Link 716 at Thu May 7 12:04:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:04:14 2009, MaxMem= 157286400 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 203.4289783949 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:04:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.026D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:04:15 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:04:15 2009, MaxMem= 157286400 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= -231.073437706250 Leave Link 401 at Thu May 7 12:04:16 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:04:21 2009, MaxMem= 157286400 cpu: 4.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000323 CU -0.001027 UV -0.000332 TOTAL -230.759897 ITN= 1 MaxIt= 64 E= -230.7582158909 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7601936961 DE=-1.98D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7605681992 DE=-3.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7606229082 DE=-5.47D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7606403451 DE=-1.74D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7606434916 DE=-3.15D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7606444453 DE=-9.54D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7606448011 DE=-3.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7606449529 DE=-1.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7606450254 DE=-7.25D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7606450633 DE=-3.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7606450844 DE=-2.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7606450966 DE=-1.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7606451038 DE=-7.26D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7606451082 ( 1) 0.9372785 ( 3)-0.1563841 ( 69)-0.1489965 ( 28) 0.1389703 ( 24)-0.1175717 ( 21)-0.1124146 ( 64)-0.1111227 ( 101)-0.0416240 ( 29)-0.0412143 ( 60)-0.0396763 ( 110) 0.0343294 ( 26) 0.0341492 ( 31)-0.0335269 ( 14)-0.0330667 ( 40)-0.0330398 ( 11)-0.0326991 ( 78)-0.0315123 ( 105) 0.0267419 ( 154)-0.0260949 ( 98) 0.0146180 ( 171) 0.0143013 ( 57)-0.0138094 ( 74)-0.0134311 ( 150)-0.0125725 ( 32) 0.0112500 ( 93)-0.0110421 ( 112) 0.0109568 ( 126) 0.0108485 ( 157) 0.0105570 ( 116) 0.0102234 ( 153) 0.0099086 ( 135) 0.0093898 ( 158) 0.0088597 ( 114) 0.0076196 ( 67) 0.0076155 ( 55) 0.0073190 ( 146) 0.0071739 ( 122)-0.0070589 ( 66)-0.0070315 ( 84)-0.0063054 ( 51) 0.0062811 ( 80)-0.0061238 ( 139)-0.0058672 ( 61)-0.0057561 ( 45)-0.0056854 ( 175)-0.0049642 ( 42) 0.0045105 ( 86) 0.0043304 ( 108) 0.0042428 ( 17) 0.0039585 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195843D+01 2 -0.565542D-06 0.189734D+01 3 -0.110610D-07 -0.796005D-07 0.189235D+01 4 -0.472331D-06 -0.187472D-05 0.436848D-07 0.108840D+00 5 0.150897D-06 -0.113919D-06 0.264082D-06 0.444447D-07 0.390536D-01 6 0.174092D-06 -0.287057D-07 -0.136373D-05 -0.842799D-07 -0.641200D-06 6 6 0.103984D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:04:53 2009, MaxMem= 157286400 cpu: 31.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:04:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435422 TIMES. Leave Link 702 at Thu May 7 12:04:57 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877422 KCalc= 0 KAssym= 607437 1 0 177572 412194 46276 765 2 0 72716 266807 46793 1020 3 0 3080 18601 4881 135 4 0 99258 175699 30113 780 5 0 24150 59339 13237 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:05:05 2009, MaxMem= 157286400 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.89170953D-02 3.06955623D-02-4.42861826D-02 Cartesian Forces: Max 0.024260662 RMS 0.005038443 Leave Link 716 at Thu May 7 12:05:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:05:06 2009, MaxMem= 157286400 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= 85.999832021 ECS= 2.322513379 EG= 0.203033066 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.525378466 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 119.8098003004 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:05:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:05:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:05:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:05:07 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.522980796430801E-01 DIIS: error= 4.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.522980796430801E-01 IErMin= 1 ErrMin= 4.82D-03 ErrMax= 4.82D-03 EMaxC= 1.00D-01 BMatC= 9.27D-04 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-03 MaxDP=8.57D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.492263939042346E-01 Delta-E= -0.003071685739 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.492263939042346E-01 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 9.27D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02 Coeff-Com: -0.522D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.511D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=6.33D-03 DE=-3.07D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.485840630948644E-01 Delta-E= -0.000642330809 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.485840630948644E-01 IErMin= 3 ErrMin= 3.40D-04 ErrMax= 3.40D-04 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 1.32D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.40D-03 Coeff-Com: 0.206D+00-0.703D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.205D+00-0.700D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.85D-04 MaxDP=1.65D-03 DE=-6.42D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.485565121537235E-01 Delta-E= -0.000027550941 Rises=F Damp=F DIIS: error= 6.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.485565121537235E-01 IErMin= 4 ErrMin= 6.21D-05 ErrMax= 6.21D-05 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.394D+00-0.953D+00 0.167D+01 Coeff: -0.112D+00 0.394D+00-0.953D+00 0.167D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=3.38D-04 DE=-2.76D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.485553078129470E-01 Delta-E= -0.000001204341 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.485553078129470E-01 IErMin= 5 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 1.74D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01-0.104D+00 0.257D+00-0.517D+00 0.133D+01 Coeff: 0.298D-01-0.104D+00 0.257D+00-0.517D+00 0.133D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.76D-06 MaxDP=3.70D-05 DE=-1.20D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.485552917869114E-01 Delta-E= -0.000000016026 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.485552917869114E-01 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-01 0.500D-01-0.124D+00 0.254D+00-0.762D+00 0.160D+01 Coeff: -0.142D-01 0.500D-01-0.124D+00 0.254D+00-0.762D+00 0.160D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.34D-06 MaxDP=1.69D-05 DE=-1.60D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.485552900512687E-01 Delta-E= -0.000000001736 Rises=F Damp=F DIIS: error= 7.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.485552900512687E-01 IErMin= 7 ErrMin= 7.90D-07 ErrMax= 7.90D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.607D-02-0.213D-01 0.527D-01-0.109D+00 0.338D+00-0.982D+00 Coeff-Com: 0.171D+01 Coeff: 0.607D-02-0.213D-01 0.527D-01-0.109D+00 0.338D+00-0.982D+00 Coeff: 0.171D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=9.02D-06 DE=-1.74D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.485552897252290E-01 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 3.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.485552897252290E-01 IErMin= 8 ErrMin= 3.08D-07 ErrMax= 3.08D-07 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.781D-02-0.193D-01 0.401D-01-0.129D+00 0.447D+00 Coeff-Com: -0.111D+01 0.176D+01 Coeff: -0.223D-02 0.781D-02-0.193D-01 0.401D-01-0.129D+00 0.447D+00 Coeff: -0.111D+01 0.176D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=3.59D-06 DE=-3.26D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.485552896698209E-01 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.485552896698209E-01 IErMin= 9 ErrMin= 1.16D-07 ErrMax= 1.16D-07 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 3.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-03-0.112D-02 0.278D-02-0.592D-02 0.220D-01-0.106D+00 Coeff-Com: 0.379D+00-0.110D+01 0.181D+01 Coeff: 0.320D-03-0.112D-02 0.278D-02-0.592D-02 0.220D-01-0.106D+00 Coeff: 0.379D+00-0.110D+01 0.181D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=1.80D-06 DE=-5.54D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.485552896610670E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.485552896610670E-01 IErMin=10 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 3.06D-14 BMatP= 5.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-04 0.863D-04-0.216D-03 0.485D-03-0.250D-02 0.184D-01 Coeff-Com: -0.864D-01 0.325D+00-0.728D+00 0.147D+01 Coeff: -0.248D-04 0.863D-04-0.216D-03 0.485D-03-0.250D-02 0.184D-01 Coeff: -0.864D-01 0.325D+00-0.728D+00 0.147D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=3.13D-07 DE=-8.75D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.485552896608397E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.485552896608397E-01 IErMin=11 ErrMin= 4.29D-09 ErrMax= 4.29D-09 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 3.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-05-0.345D-04 0.865D-04-0.190D-03 0.865D-03-0.528D-02 Coeff-Com: 0.227D-01-0.833D-01 0.202D+00-0.594D+00 0.146D+01 Coeff: 0.988D-05-0.345D-04 0.865D-04-0.190D-03 0.865D-03-0.528D-02 Coeff: 0.227D-01-0.833D-01 0.202D+00-0.594D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=8.31D-09 MaxDP=5.85D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.31D-09 MaxDP=5.85D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.485552896608E-01 A.U. after 12 cycles Convg = 0.8315D-08 -V/T = 1.0010 KE=-4.958602051768D+01 PE=-1.691485916965D+02 EE= 9.897336720342D+01 Leave Link 502 at Thu May 7 12:05:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:05:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:05:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:05:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81241892D-02 1.84836122D-02-5.69344977D-02 Cartesian Forces: Max 0.038728120 RMS 0.007031529 Leave Link 716 at Thu May 7 12:05:09 2009, MaxMem= 157286400 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: 0.048555289661 ONIOM: gridpoint 2 method: high system: model energy: -230.760645108242 ONIOM: gridpoint 3 method: low system: real energy: 0.056704645624 ONIOM: extrapolated energy = -230.752495752279 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-4.67591318D-02 1.63250420D-02-2.79793839D-02 ONIOM: Dipole moment (Debye): X= -0.1188 Y= 0.0415 Z= -0.0711 Tot= 0.1446 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:05:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-4.67591318D-02 1.63250420D-02-2.79793839D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036696937 0.052985431 0.015096703 2 1 0.012249055 -0.021719399 -0.013920289 3 1 -0.026145420 -0.006361565 0.009273704 4 6 0.060145318 -0.023569008 0.002146321 5 1 -0.012699128 0.022208427 0.008100290 6 1 -0.018425011 -0.007972508 -0.018601607 7 6 -0.008286012 -0.008407436 0.053430450 8 1 0.006263104 -0.020694374 -0.018605019 9 1 -0.007763859 0.021908887 -0.014459591 10 6 -0.000441803 0.017172844 -0.069907635 11 1 -0.000910089 -0.024763922 0.002889095 12 1 -0.006467981 0.024867532 0.014134356 13 6 -0.013774502 -0.009618256 0.047769793 14 1 -0.001994555 0.024501661 -0.009141566 15 1 0.006276327 -0.018025788 -0.020165125 16 6 -0.028192995 -0.033901176 -0.018000693 17 1 0.023340591 0.005662161 -0.013043535 18 1 -0.007102974 0.019139337 0.018584343 19 6 0.058470334 0.026113380 0.023192810 20 1 -0.017135746 -0.009999137 0.009302809 21 1 0.004900659 -0.022348639 -0.021446982 22 6 -0.025425852 0.053014714 0.001933694 23 1 -0.001912954 -0.030636505 0.006738135 24 1 0.025932010 -0.000689311 -0.010601826 25 6 -0.043698366 -0.011239005 -0.036947609 26 1 0.008520616 -0.014638514 0.023803251 27 1 0.022041946 0.018923420 -0.004287481 28 6 -0.000654302 -0.065646539 -0.021713031 29 1 -0.002181432 0.003814168 0.028038276 30 1 0.000829600 0.031304243 -0.011868491 31 6 0.027075497 0.019758572 0.034623686 32 6 -0.019445246 -0.000533740 -0.000930163 33 6 -0.007767908 0.002461619 0.004556234 34 6 0.000629669 0.012782422 0.004395819 35 1 0.002511610 -0.002364841 -0.000540408 36 6 -0.013913280 -0.001490997 0.016212002 37 1 0.001819874 0.004623170 -0.001948327 38 6 -0.033052680 -0.027919666 -0.018246446 39 1 0.001184526 -0.002603834 -0.002174286 40 1 -0.001495577 0.003902172 0.002328343 ------------------------------------------------------------------- Cartesian Forces: Max 0.069907635 RMS 0.022276548 Leave Link 716 at Thu May 7 12:05:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041254718 RMS 0.012752301 Search for a local minimum. Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12752D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.74D-02 DEPred=-1.35D-01 R= 6.46D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9886D-01 Trust test= 6.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20723085 RMS(Int)= 0.00692244 Iteration 2 RMS(Cart)= 0.01240107 RMS(Int)= 0.00353610 Iteration 3 RMS(Cart)= 0.00017710 RMS(Int)= 0.00353583 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00353583 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00353583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.02842 0.02980 0.00000 0.02980 2.06670 R2 2.03719 0.02812 0.03036 0.00000 0.03036 2.06754 R3 2.96080 -0.00525 0.03703 0.00000 0.04111 3.00191 R4 2.88377 -0.01985 -0.00153 0.00000 -0.00413 2.87964 R5 2.03524 0.02558 0.02647 0.00000 0.02647 2.06171 R6 2.03680 0.02733 0.02959 0.00000 0.02959 2.06639 R7 2.99284 -0.00678 0.07683 0.00000 0.07954 3.07238 R8 2.03714 0.02839 0.03027 0.00000 0.03027 2.06741 R9 2.03674 0.02733 0.02947 0.00000 0.02947 2.06622 R10 2.92316 -0.02230 -0.02114 0.00000 -0.01798 2.90518 R11 2.02999 0.02219 0.01597 0.00000 0.01597 2.04596 R12 2.03409 0.02877 0.02417 0.00000 0.02417 2.05826 R13 2.94784 -0.00948 -0.01138 0.00000 -0.00847 2.93937 R14 2.03621 0.02611 0.02841 0.00000 0.02841 2.06462 R15 2.03746 0.02773 0.03091 0.00000 0.03091 2.06837 R16 2.95200 0.01174 0.04915 0.00000 0.05076 3.00277 R17 2.03679 0.02718 0.02956 0.00000 0.02956 2.06635 R18 2.03616 0.02758 0.02830 0.00000 0.02830 2.06446 R19 2.89064 0.01135 0.04619 0.00000 0.04085 2.93149 R20 2.02492 0.02046 0.00584 0.00000 0.00584 2.03076 R21 2.03888 0.03118 0.03375 0.00000 0.03375 2.07263 R22 2.93178 -0.00939 0.03581 0.00000 0.03553 2.96731 R23 2.03690 0.03044 0.02978 0.00000 0.02978 2.06667 R24 2.03703 0.02800 0.03004 0.00000 0.03004 2.06706 R25 2.94647 -0.00816 0.03617 0.00000 0.03916 2.98564 R26 2.03757 0.02890 0.03113 0.00000 0.03113 2.06871 R27 2.03747 0.02886 0.03093 0.00000 0.03093 2.06840 R28 2.91435 0.00286 0.03279 0.00000 0.03356 2.94791 R29 2.03725 0.02833 0.03048 0.00000 0.03048 2.06773 R30 2.03878 0.03284 0.03355 0.00000 0.03355 2.07232 R31 2.86492 -0.01465 -0.00218 0.00000 -0.00668 2.85824 R32 2.65767 0.00456 0.02092 0.00000 0.01756 2.67523 R33 2.62562 0.01296 0.00203 0.00000 0.00359 2.62921 R34 2.67365 -0.00373 -0.00550 0.00000 -0.00696 2.66669 R35 2.02328 0.00296 0.00255 0.00000 0.00255 2.02583 R36 2.59673 0.01624 0.02134 0.00000 0.01944 2.61617 R37 2.02428 0.00379 0.00455 0.00000 0.00455 2.02883 R38 2.66955 -0.00856 -0.01134 0.00000 -0.00936 2.66018 R39 2.02350 0.00293 0.00299 0.00000 0.00299 2.02650 R40 2.63010 0.02005 0.04059 0.00000 0.03722 2.66732 R41 2.02323 0.00283 0.00245 0.00000 0.00245 2.02569 A1 1.90837 0.00398 0.01031 0.00000 0.01151 1.91988 A2 1.88365 -0.01868 -0.08633 0.00000 -0.08539 1.79825 A3 1.93497 0.00123 0.01210 0.00000 0.00885 1.94382 A4 1.94292 0.00484 0.03824 0.00000 0.03451 1.97744 A5 1.88907 -0.01471 -0.06573 0.00000 -0.06780 1.82127 A6 1.90530 0.02365 0.09250 0.00000 0.10058 2.00588 A7 1.88205 -0.00713 -0.02809 0.00000 -0.02954 1.85251 A8 1.90730 -0.00017 -0.01174 0.00000 -0.01663 1.89067 A9 1.97171 0.01752 0.08029 0.00000 0.08964 2.06135 A10 1.91574 0.00121 0.00413 0.00000 0.00493 1.92067 A11 1.91615 0.00296 0.01975 0.00000 0.01231 1.92846 A12 1.87075 -0.01446 -0.06449 0.00000 -0.06239 1.80836 A13 1.89434 0.00037 -0.01228 0.00000 -0.01373 1.88060 A14 1.89173 -0.00722 -0.03300 0.00000 -0.03228 1.85945 A15 1.97198 0.00799 0.07900 0.00000 0.08066 2.05264 A16 1.91821 0.00096 0.00881 0.00000 0.00803 1.92624 A17 1.87617 -0.00773 -0.03740 0.00000 -0.03340 1.84278 A18 1.91116 0.00560 -0.00535 0.00000 -0.00985 1.90131 A19 1.85374 -0.02262 -0.05756 0.00000 -0.05502 1.79872 A20 1.90793 -0.00556 -0.03594 0.00000 -0.03635 1.87159 A21 2.01650 0.04125 0.16781 0.00000 0.17218 2.18868 A22 1.93406 0.00959 0.04029 0.00000 0.03600 1.97006 A23 1.87803 -0.00335 -0.04046 0.00000 -0.04150 1.83653 A24 1.87376 -0.01877 -0.07291 0.00000 -0.07200 1.80176 A25 1.92472 -0.01387 -0.02148 0.00000 -0.01812 1.90659 A26 1.91887 0.00812 0.04324 0.00000 0.04014 1.95900 A27 1.87028 0.01036 -0.03886 0.00000 -0.03891 1.83137 A28 1.90532 0.00200 -0.00479 0.00000 -0.00477 1.90056 A29 1.94908 -0.00063 0.01664 0.00000 0.01240 1.96148 A30 1.89513 -0.00560 0.00643 0.00000 0.00999 1.90512 A31 1.94388 -0.00313 0.00409 0.00000 0.00620 1.95008 A32 1.92786 -0.01734 -0.04385 0.00000 -0.04353 1.88433 A33 1.81946 0.03154 0.06296 0.00000 0.05873 1.87819 A34 1.89655 0.00611 0.00857 0.00000 0.00764 1.90419 A35 1.93515 -0.01985 -0.05176 0.00000 -0.04735 1.88780 A36 1.94076 0.00279 0.02036 0.00000 0.01931 1.96007 A37 1.85465 0.00410 0.01274 0.00000 0.00709 1.86174 A38 1.85863 -0.01299 -0.04698 0.00000 -0.04784 1.81079 A39 2.10334 0.02793 0.06720 0.00000 0.07914 2.18248 A40 1.93376 0.00214 0.00223 0.00000 0.00330 1.93706 A41 1.85142 -0.01863 -0.03206 0.00000 -0.03665 1.81477 A42 1.86085 -0.00299 -0.00437 0.00000 -0.00691 1.85394 A43 1.81481 -0.00138 0.00968 0.00000 0.00366 1.81848 A44 1.92039 -0.00702 -0.05807 0.00000 -0.05628 1.86411 A45 2.06137 0.01589 0.09229 0.00000 0.10010 2.16148 A46 1.92828 0.00003 0.00242 0.00000 0.00258 1.93086 A47 1.86121 -0.00896 -0.04886 0.00000 -0.04981 1.81140 A48 1.87502 0.00076 0.00037 0.00000 -0.00322 1.87180 A49 1.83625 -0.00113 0.00616 0.00000 0.00120 1.83746 A50 1.93427 -0.01264 -0.06141 0.00000 -0.05745 1.87682 A51 1.99903 0.02325 0.09791 0.00000 0.10084 2.09987 A52 1.92409 0.00213 0.00761 0.00000 0.00701 1.93110 A53 1.93343 -0.00936 -0.05713 0.00000 -0.05391 1.87952 A54 1.83817 -0.00269 0.00393 0.00000 -0.00030 1.83787 A55 1.91196 0.00263 0.02311 0.00000 0.02233 1.93429 A56 1.86139 -0.01896 -0.05535 0.00000 -0.05363 1.80776 A57 1.99414 0.02847 0.06135 0.00000 0.06023 2.05436 A58 1.92044 0.00222 0.00148 0.00000 0.00155 1.92199 A59 1.94424 -0.01458 -0.05295 0.00000 -0.04824 1.89601 A60 1.82744 -0.00073 0.01991 0.00000 0.01573 1.84317 A61 2.22080 0.00657 0.01897 0.00000 0.02108 2.24188 A62 1.95714 0.00537 -0.00224 0.00000 -0.00727 1.94987 A63 2.10319 -0.01238 -0.01774 0.00000 -0.01529 2.08790 A64 2.05999 0.01076 0.01861 0.00000 0.01360 2.07360 A65 2.11393 -0.00430 -0.00507 0.00000 -0.00268 2.11125 A66 2.10861 -0.00667 -0.01418 0.00000 -0.01209 2.09652 A67 2.09265 -0.00172 -0.01166 0.00000 -0.01203 2.08062 A68 2.09464 0.00067 0.00415 0.00000 0.00359 2.09823 A69 2.09478 0.00053 0.00581 0.00000 0.00485 2.09963 A70 2.07577 0.00669 -0.00034 0.00000 -0.00060 2.07517 A71 2.10308 -0.00390 -0.00059 0.00000 -0.00172 2.10136 A72 2.10349 -0.00328 -0.00055 0.00000 -0.00146 2.10203 A73 2.09150 0.00273 0.01085 0.00000 0.00631 2.09781 A74 2.08911 -0.00513 -0.01830 0.00000 -0.01632 2.07279 A75 2.10219 0.00228 0.00698 0.00000 0.00907 2.11126 A76 2.15282 -0.01254 -0.03815 0.00000 -0.04282 2.11000 A77 2.03600 0.02287 0.05891 0.00000 0.06200 2.09800 A78 2.09421 -0.01037 -0.02084 0.00000 -0.01930 2.07490 D1 -3.12125 0.00068 -0.00092 0.00000 -0.00227 -3.12351 D2 1.08036 0.00347 0.01753 0.00000 0.01721 1.09757 D3 -1.00054 0.01062 0.05494 0.00000 0.05160 -0.94894 D4 1.06763 0.00480 0.01789 0.00000 0.01840 1.08603 D5 -1.01395 0.00759 0.03634 0.00000 0.03787 -0.97608 D6 -3.09485 0.01474 0.07375 0.00000 0.07226 -3.02259 D7 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1.03798 D26 -1.05362 0.00432 0.01016 0.00000 0.00898 -1.04465 D27 3.11443 0.00437 0.01524 0.00000 0.01287 3.12730 D28 -1.05569 -0.00025 -0.00373 0.00000 -0.00423 -1.05991 D29 3.13999 0.00419 0.00191 0.00000 0.00066 3.14065 D30 1.02486 0.00423 0.00699 0.00000 0.00455 1.02941 D31 -3.13897 -0.00003 0.01092 0.00000 0.01029 -3.12868 D32 1.05671 0.00441 0.01655 0.00000 0.01517 1.07188 D33 -1.05842 0.00446 0.02163 0.00000 0.01906 -1.03936 D34 1.18836 0.00742 0.01931 0.00000 0.01500 1.20336 D35 -0.91345 0.00858 0.01100 0.00000 0.00701 -0.90644 D36 -2.96995 0.00493 0.00169 0.00000 -0.00331 -2.97327 D37 -3.02770 0.00187 0.02227 0.00000 0.02016 -3.00754 D38 1.15367 0.00303 0.01397 0.00000 0.01218 1.16585 D39 -0.90283 -0.00063 0.00465 0.00000 0.00185 -0.90098 D40 -0.94510 0.00125 0.00619 0.00000 0.00659 -0.93851 D41 -3.04691 0.00241 -0.00212 0.00000 -0.00139 -3.04830 D42 1.17977 -0.00125 -0.01143 0.00000 -0.01172 1.16805 D43 3.04942 0.01606 0.05218 0.00000 0.04927 3.09868 D44 -1.12451 0.00992 0.03572 0.00000 0.03392 -1.09059 D45 0.96170 0.02255 0.07445 0.00000 0.06712 1.02882 D46 -1.12426 0.00532 0.01034 0.00000 0.00966 -1.11460 D47 0.98500 -0.00082 -0.00612 0.00000 -0.00569 0.97931 D48 3.07121 0.01181 0.03261 0.00000 0.02751 3.09872 D49 0.97749 0.00373 0.01884 0.00000 0.01831 0.99580 D50 3.08674 -0.00241 0.00239 0.00000 0.00296 3.08971 D51 -1.11023 0.01022 0.04111 0.00000 0.03617 -1.07406 D52 -1.05372 0.00717 0.03674 0.00000 0.03717 -1.01655 D53 1.00873 0.00530 0.02254 0.00000 0.02143 1.03016 D54 3.12719 0.00965 0.02414 0.00000 0.02409 -3.13190 D55 3.13586 0.00257 0.02048 0.00000 0.02132 -3.12600 D56 -1.08487 0.00070 0.00628 0.00000 0.00558 -1.07929 D57 1.03359 0.00505 0.00788 0.00000 0.00825 1.04183 D58 1.02374 0.00646 0.03092 0.00000 0.03113 1.05487 D59 3.08619 0.00458 0.01672 0.00000 0.01539 3.10158 D60 -1.07854 0.00894 0.01832 0.00000 0.01806 -1.06048 D61 3.03598 0.00855 0.05393 0.00000 0.05013 3.08611 D62 -1.18191 0.00447 0.03390 0.00000 0.02914 -1.15277 D63 0.97869 0.01195 0.05760 0.00000 0.05243 1.03112 D64 0.93212 -0.00011 0.01839 0.00000 0.01788 0.95000 D65 2.99741 -0.00419 -0.00164 0.00000 -0.00311 2.99430 D66 -1.12518 0.00329 0.02206 0.00000 0.02018 -1.10499 D67 -1.12982 0.00806 0.03405 0.00000 0.03463 -1.09519 D68 0.93547 0.00398 0.01402 0.00000 0.01364 0.94911 D69 3.09606 0.01145 0.03773 0.00000 0.03694 3.13301 D70 2.67376 0.00119 0.04167 0.00000 0.03450 2.70826 D71 -1.52995 -0.00355 0.02173 0.00000 0.01465 -1.51530 D72 0.54647 -0.00032 0.05075 0.00000 0.03878 0.58525 D73 0.64122 0.00011 0.00948 0.00000 0.00871 0.64993 D74 2.72070 -0.00463 -0.01046 0.00000 -0.01114 2.70956 D75 -1.48607 -0.00140 0.01856 0.00000 0.01300 -1.47307 D76 -1.42638 0.00433 0.03233 0.00000 0.03199 -1.39439 D77 0.65309 -0.00041 0.01239 0.00000 0.01214 0.66524 D78 2.72951 0.00283 0.04141 0.00000 0.03628 2.76579 D79 2.71451 0.00922 0.04707 0.00000 0.04126 2.75578 D80 -1.49082 0.00243 0.02980 0.00000 0.02409 -1.46673 D81 0.51933 0.00486 0.05317 0.00000 0.03969 0.55901 D82 0.64118 0.00161 0.01251 0.00000 0.01227 0.65345 D83 2.71903 -0.00518 -0.00476 0.00000 -0.00491 2.71412 D84 -1.55400 -0.00275 0.01862 0.00000 0.01069 -1.54331 D85 -1.43898 0.00558 0.03165 0.00000 0.03130 -1.40768 D86 0.63887 -0.00121 0.01438 0.00000 0.01413 0.65300 D87 2.64902 0.00122 0.03776 0.00000 0.02973 2.67875 D88 0.48429 0.01570 0.06342 0.00000 0.05948 0.54377 D89 -2.58805 0.02369 0.08240 0.00000 0.08199 -2.50606 D90 -1.69387 0.00162 0.02644 0.00000 0.02224 -1.67162 D91 1.51698 0.00961 0.04542 0.00000 0.04476 1.56174 D92 2.51420 0.00693 0.04012 0.00000 0.03600 2.55020 D93 -0.55813 0.01492 0.05910 0.00000 0.05851 -0.49963 D94 -2.81293 0.01480 0.05904 0.00000 0.06698 -2.74595 D95 0.29016 0.00836 0.03705 0.00000 0.04087 0.33103 D96 0.25419 0.00691 0.03925 0.00000 0.04335 0.29755 D97 -2.92590 0.00047 0.01726 0.00000 0.01724 -2.90866 D98 2.81899 -0.01693 -0.07612 0.00000 -0.08068 2.73831 D99 -0.27190 -0.00509 -0.02471 0.00000 -0.02761 -0.29951 D100 -0.25862 -0.01033 -0.05997 0.00000 -0.06201 -0.32063 D101 2.93368 0.00150 -0.00856 0.00000 -0.00894 2.92474 D102 -0.01736 0.00568 0.02793 0.00000 0.02693 0.00956 D103 3.08015 -0.00697 -0.02885 0.00000 -0.03169 3.04846 D104 -3.12058 0.01205 0.04971 0.00000 0.05260 -3.06797 D105 -0.02306 -0.00060 -0.00708 0.00000 -0.00601 -0.02908 D106 0.01800 0.00437 0.01889 0.00000 0.01741 0.03541 D107 -3.09382 0.00909 0.04081 0.00000 0.04248 -3.05134 D108 3.10888 -0.00746 -0.03255 0.00000 -0.03574 3.07315 D109 -0.00294 -0.00274 -0.01063 0.00000 -0.01067 -0.01360 D110 2.90501 -0.01601 -0.07381 0.00000 -0.07754 2.82748 D111 -0.21713 -0.01341 -0.06971 0.00000 -0.07155 -0.28868 D112 -0.19249 -0.00335 -0.01701 0.00000 -0.01889 -0.21138 D113 2.96855 -0.00074 -0.01291 0.00000 -0.01291 2.95565 D114 -2.90401 0.01081 0.05250 0.00000 0.05814 -2.84587 D115 0.21940 0.00802 0.04780 0.00000 0.05107 0.27047 D116 0.20759 0.00592 0.03013 0.00000 0.03207 0.23966 D117 -2.95219 0.00313 0.02543 0.00000 0.02500 -2.92719 Item Value Threshold Converged? Maximum Force 0.041255 0.000450 NO RMS Force 0.012752 0.000300 NO Maximum Displacement 0.788534 0.001800 NO RMS Displacement 0.211008 0.001200 NO Predicted change in Energy=-9.422431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:05:10 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.126089 1.104028 1.527773 2 1 0 0.292837 0.285202 0.936083 3 1 0 -1.068191 0.790012 1.986997 4 6 0 -0.304796 2.264336 0.457627 5 1 0 -0.706124 3.120189 1.002375 6 1 0 -1.022898 1.929449 -0.295961 7 6 0 0.992036 2.704580 -0.418586 8 1 0 1.292266 1.844945 -1.025040 9 1 0 0.668860 3.528721 -1.060352 10 6 0 2.255752 3.132837 0.345011 11 1 0 2.496709 2.254986 0.931106 12 1 0 1.986393 3.991114 0.959122 13 6 0 3.598430 3.569391 -0.307717 14 1 0 3.460140 4.531484 -0.806638 15 1 0 3.960167 2.839696 -1.038951 16 6 0 4.630533 3.655502 0.897379 17 1 0 5.634979 3.915737 0.552365 18 1 0 4.278919 4.425713 1.587755 19 6 0 4.694991 2.254893 1.561162 20 1 0 3.695549 2.016782 1.876206 21 1 0 5.017825 1.595020 0.746733 22 6 0 5.582256 1.885525 2.802915 23 1 0 5.323852 0.844637 3.016965 24 1 0 6.624808 1.965580 2.481717 25 6 0 5.469099 2.598210 4.208425 26 1 0 5.844333 1.868392 4.932968 27 1 0 6.113449 3.482623 4.182524 28 6 0 4.088143 3.109883 4.722868 29 1 0 4.091791 3.210330 5.812436 30 1 0 3.987790 4.095864 4.253441 31 6 0 2.854549 2.336621 4.312975 32 6 0 2.730508 0.950657 4.052507 33 6 0 1.770997 3.179031 4.084876 34 6 0 1.666262 0.503895 3.240633 35 1 0 3.461708 0.254180 4.412369 36 6 0 0.740415 2.747897 3.267173 37 1 0 1.780330 4.185010 4.459787 38 6 0 0.772109 1.452055 2.708535 39 1 0 1.596462 -0.527847 2.956686 40 1 0 -0.049405 3.432227 3.028536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093651 0.000000 3 H 1.094097 1.792108 0.000000 4 C 1.588541 2.122041 2.257294 0.000000 5 H 2.162726 3.006571 2.555444 1.091008 0.000000 6 H 2.193534 2.439803 2.551914 1.093488 1.789940 7 C 2.756861 2.859615 3.700937 1.625834 2.252911 8 H 3.012896 2.697714 3.969509 2.219188 3.119330 9 H 3.634483 3.827213 4.450192 2.202483 2.512433 10 C 3.344870 3.508765 4.385606 2.706175 3.033974 11 H 2.925711 2.955863 3.996194 2.841250 3.318403 12 H 3.622320 4.074610 4.542473 2.912525 2.830199 13 C 4.828983 4.822850 5.896440 4.186178 4.521870 14 H 5.482515 5.576720 6.504521 4.573081 4.756263 15 H 5.128167 4.886257 6.216265 4.556390 5.100976 16 C 5.434415 5.493271 6.470993 5.146474 5.364466 17 H 6.484368 6.470433 7.533977 6.165794 6.406637 18 H 5.517362 5.784234 6.478372 5.192223 5.186301 19 C 4.956654 4.863062 5.961667 5.120131 5.498456 20 H 3.944545 3.932003 4.920412 4.251635 4.621234 21 H 5.225987 4.906831 6.263056 5.372323 5.929172 22 C 5.901011 5.833014 6.789279 6.348327 6.656581 23 H 5.655690 5.473038 6.474722 6.344086 6.752578 24 H 6.872182 6.731012 7.798009 7.225345 7.567307 25 C 6.381583 6.546138 7.137260 6.893317 6.977435 26 H 6.915601 7.021445 7.591088 7.615591 7.741126 27 H 7.185906 7.392050 7.977872 7.520169 7.533345 28 C 5.656132 6.059943 6.281287 6.181030 6.068539 29 H 6.370664 6.838659 6.864207 6.992772 6.794469 30 H 5.770992 6.259288 6.452005 6.015729 5.792599 31 C 4.261554 4.708938 4.815606 4.985017 4.924677 32 C 3.815488 4.012128 4.326922 4.884873 5.081399 33 C 3.800440 4.524832 4.262569 4.278144 3.954922 34 C 2.550798 2.691668 3.021704 3.837883 4.181268 35 H 4.681391 4.703964 5.166191 5.819559 6.100237 36 C 2.545318 3.420406 2.956893 3.036420 2.713003 37 H 4.660857 5.462384 5.074916 4.904490 4.389760 38 C 1.523837 2.175508 2.084615 2.624140 2.806924 39 H 2.769836 2.538370 3.126887 4.201947 4.735968 40 H 2.771043 3.794635 3.017288 2.835272 2.152668 6 7 8 9 10 6 H 0.000000 7 C 2.162365 0.000000 8 H 2.428720 1.094028 0.000000 9 H 2.450308 1.093396 1.795824 0.000000 10 C 3.550850 1.537356 2.112821 2.156385 0.000000 11 H 3.741564 2.070711 2.333522 2.988200 1.082677 12 H 3.857658 2.131196 3.004123 2.455193 1.089186 13 C 4.903694 2.748359 2.967602 3.024978 1.555447 14 H 5.208552 3.095110 3.459028 2.976768 2.175560 15 H 5.119719 3.035277 2.847353 3.362724 2.215019 16 C 6.030307 3.984304 4.256506 4.420818 2.493566 17 H 6.999452 4.895566 5.063156 5.235740 3.474925 18 H 6.155403 4.217974 4.733620 4.566135 2.703543 19 C 6.020721 4.222972 4.293604 4.970382 2.863511 20 H 5.195159 3.612218 3.771276 4.479975 2.379737 21 H 6.139168 4.335443 4.132969 5.090997 3.186739 22 C 7.296097 5.667366 5.749687 6.462692 4.320036 23 H 7.241100 5.833269 5.795870 6.745203 4.667808 24 H 8.136597 6.378558 6.383409 7.103730 5.001665 25 C 7.929865 6.439304 6.738138 7.188056 5.053453 26 H 8.631586 7.272078 7.497981 8.090864 5.960375 27 H 8.567183 6.928523 7.283167 7.558665 5.452585 28 C 7.259808 6.015372 6.515784 6.731460 4.745926 29 H 8.069277 6.977815 7.513501 7.684598 5.767997 30 H 7.106153 5.721717 6.339941 6.290734 4.382146 31 C 6.036778 5.098237 5.583626 5.922076 4.091119 32 C 5.827115 5.107759 5.352549 6.085896 4.328144 33 C 5.344066 4.594895 5.302849 5.273553 3.771434 34 C 4.665971 4.322901 4.487121 5.351902 3.955181 35 H 6.714655 5.953307 6.066500 6.962276 5.126831 36 C 4.058948 3.694592 4.420741 4.397986 3.314130 37 H 5.963454 5.158644 5.983096 5.669040 4.273696 38 C 3.532273 3.375807 3.790054 4.304383 3.257679 39 H 4.845520 4.712364 4.645085 5.783838 4.544900 40 H 3.776018 3.673788 4.555329 4.152616 3.550309 11 12 13 14 15 11 H 0.000000 12 H 1.809793 0.000000 13 C 2.115687 2.093179 0.000000 14 H 3.021655 2.362592 1.092552 0.000000 15 H 2.522840 3.035432 1.094537 1.779365 0.000000 16 C 2.552604 2.666070 1.588996 2.245181 2.205516 17 H 3.570753 3.671964 2.237684 2.637415 2.548558 18 H 2.884357 2.416554 2.188417 2.532727 3.084905 19 C 2.286791 3.273136 2.534376 3.509159 2.764517 20 H 1.545047 2.767714 2.681333 3.684670 3.040617 21 H 2.612580 3.869878 2.650413 3.669082 2.420027 22 C 3.627778 4.556678 4.055491 4.953115 4.278032 23 H 3.785845 5.027292 4.631941 5.629050 4.721266 24 H 4.419203 5.285450 4.417252 5.235672 4.501055 25 C 4.437761 4.962599 4.983788 5.737972 5.465359 26 H 5.231724 5.931365 5.949979 6.761620 6.336981 27 H 5.015937 5.261319 5.147341 5.747338 5.684522 28 C 4.200115 4.399966 5.075210 5.743759 5.769570 29 H 5.223443 5.347615 6.150497 6.779128 6.862668 30 H 4.080449 3.856047 4.607921 5.106131 5.439497 31 C 3.401728 3.839189 4.839822 5.603089 5.488041 32 C 3.391030 4.400809 5.159711 6.079965 5.568077 33 C 3.365529 3.236698 4.773549 5.348761 5.582223 34 C 3.014942 4.179530 5.071620 5.984970 5.388210 35 H 4.129605 5.297749 5.769621 6.747841 6.053944 36 C 2.963906 2.902610 4.650047 5.212871 5.377540 37 H 4.085313 3.512081 5.139413 5.538685 6.066109 38 C 2.603498 3.313873 4.644242 5.391182 5.112037 39 H 3.557749 4.956139 5.608169 6.575161 5.735204 40 H 3.502543 2.956231 4.945311 5.313552 5.742143 16 17 18 19 20 16 C 0.000000 17 H 1.093466 0.000000 18 H 1.092464 1.780732 0.000000 19 C 1.551279 2.158622 2.210493 0.000000 20 H 2.125488 3.019929 2.495290 1.074632 0.000000 21 H 2.101969 2.409229 3.044031 1.096791 1.789416 22 C 2.769416 3.031421 3.102879 1.570230 2.106106 23 H 3.588077 3.950026 3.994825 2.122180 2.307949 24 H 3.056648 2.916380 3.514914 2.157619 2.991626 25 C 3.575484 3.889752 3.409429 2.779408 2.987103 26 H 4.577450 4.839951 4.492311 3.583216 3.739396 27 H 3.608477 3.687083 3.314777 3.223489 3.648840 28 C 3.902084 4.520531 3.405398 3.331014 3.074489 29 H 4.964495 5.526968 4.400012 4.398868 4.132248 30 H 3.445314 4.055075 2.701747 3.337315 3.171629 31 C 4.069381 4.936252 3.717520 3.311552 2.597580 32 C 4.569586 5.429424 4.533056 3.430310 2.608489 33 C 4.308609 5.286939 3.752266 3.971511 3.151657 34 C 4.920403 5.883720 4.993860 3.880698 2.875498 35 H 5.028945 5.747149 5.103720 3.695026 3.097348 36 C 4.644641 5.717586 4.261047 4.334996 3.346958 37 H 4.592906 5.495341 3.814374 4.541214 3.878681 38 C 4.798219 5.862278 4.732495 4.165335 3.091632 39 H 5.562980 6.468061 5.797181 4.392268 3.471130 40 H 5.147184 6.219118 4.668753 5.103782 4.166056 21 22 23 24 25 21 H 0.000000 22 C 2.151944 0.000000 23 H 2.410535 1.093635 0.000000 24 H 2.393717 1.093843 1.798747 0.000000 25 C 3.632266 1.579931 2.125016 2.171960 0.000000 26 H 4.275793 2.146183 2.233840 2.574339 1.094713 27 H 4.070394 2.176283 2.990145 2.335735 1.094552 28 C 4.355315 2.723536 3.093287 3.573075 1.559968 29 H 5.397047 3.610237 3.863825 4.365693 2.201027 30 H 4.428566 3.087384 3.726179 3.825046 2.106957 31 C 4.236486 3.150262 3.162770 4.207854 2.629682 32 C 4.071261 3.250835 2.794462 4.320073 3.199784 33 C 4.918758 4.224012 4.383219 5.253767 3.745473 34 C 4.317761 4.175585 3.680230 5.224907 4.447959 35 H 4.201932 3.122235 2.400702 4.081851 3.092844 36 C 5.096859 4.939903 4.969194 5.987908 4.823775 37 H 5.565626 4.742098 5.079013 5.683978 4.023448 38 C 4.679232 4.830561 4.602440 5.879562 5.062120 39 H 4.593058 4.662035 3.972503 5.632677 5.131900 40 H 5.853099 5.844553 5.963861 6.855303 5.704525 26 27 28 29 30 26 H 0.000000 27 H 1.800369 0.000000 28 C 2.160936 2.129031 0.000000 29 H 2.376061 2.611103 1.094195 0.000000 30 H 2.978277 2.213485 1.096627 1.795955 0.000000 31 C 3.089083 3.456987 1.512514 2.131318 2.093493 32 C 3.363533 4.227534 2.637198 3.171209 3.393149 33 C 4.362235 4.354146 2.404366 2.893359 2.404822 34 C 4.709790 5.434837 3.854049 4.452208 4.395169 35 H 2.924654 4.184184 2.940045 3.331069 3.880793 36 C 5.440439 5.499744 3.668428 4.233666 3.651737 37 H 4.701780 4.398425 2.559514 2.850002 2.218875 38 C 5.554178 5.901336 4.219243 4.872989 4.440391 39 H 5.262325 6.163580 4.749837 5.325031 5.364581 40 H 6.388159 6.270167 4.482629 4.994881 4.270802 31 32 33 34 35 31 C 0.000000 32 C 1.415672 0.000000 33 C 1.391319 2.426388 0.000000 34 C 2.433275 1.411154 2.807145 0.000000 35 H 2.171424 1.072023 3.394187 2.158460 0.000000 36 C 2.394246 2.794153 1.384418 2.427640 3.864651 37 H 2.142905 3.395550 1.073611 3.879427 4.275594 38 C 2.773670 2.427548 2.423745 1.407709 3.401749 39 H 3.409910 2.161680 3.878688 1.072376 2.491932 40 H 3.359030 3.864534 2.119865 3.400533 4.933851 36 37 38 39 40 36 C 0.000000 37 H 2.137533 0.000000 38 C 1.411484 3.398888 0.000000 39 H 3.399958 4.950166 2.158969 0.000000 40 H 1.071947 2.441944 2.167571 4.289082 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): 0.6774702 0.4672949 0.3332256 Leave Link 202 at Thu May 7 12:05:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:05:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 552.352869181 ECS= 6.539068693 EG= 0.736743260 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 559.628681134 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 647.0685326423 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:05:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:05:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:05:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:05:11 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.128704465177748 DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.128704465177748 IErMin= 1 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.99D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-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=2.95D-03 MaxDP=2.87D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.594371422548647E-01 Delta-E= -0.069267322923 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.594371422548647E-01 IErMin= 2 ErrMin= 5.41D-03 ErrMax= 5.41D-03 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: -0.513D+00 0.151D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D+00 0.149D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.85D-03 MaxDP=1.93D-02 DE=-6.93D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.454792038395908E-01 Delta-E= -0.013957938415 Rises=F Damp=F DIIS: error= 8.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.454792038395908E-01 IErMin= 3 ErrMin= 8.41D-04 ErrMax= 8.41D-04 EMaxC= 1.00D-01 BMatC= 8.66D-05 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03 Coeff-Com: 0.152D+00-0.578D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.151D+00-0.573D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=4.56D-03 DE=-1.40D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.449818355252773E-01 Delta-E= -0.000497368314 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.449818355252773E-01 IErMin= 4 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 8.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.550D-01 0.217D+00-0.611D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.549D-01 0.217D+00-0.610D+00 0.145D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.86D-05 MaxDP=6.78D-04 DE=-4.97D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.449708530181852E-01 Delta-E= -0.000010982507 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.449708530181852E-01 IErMin= 5 ErrMin= 3.21D-05 ErrMax= 3.21D-05 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01-0.724D-01 0.213D+00-0.649D+00 0.149D+01 Coeff: 0.181D-01-0.724D-01 0.213D+00-0.649D+00 0.149D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.00D-04 DE=-1.10D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.449702360245965E-01 Delta-E= -0.000000616994 Rises=F Damp=F DIIS: error= 6.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.449702360245965E-01 IErMin= 6 ErrMin= 6.82D-06 ErrMax= 6.82D-06 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 8.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-02 0.187D-01-0.559D-01 0.185D+00-0.563D+00 0.142D+01 Coeff: -0.468D-02 0.187D-01-0.559D-01 0.185D+00-0.563D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=5.05D-05 DE=-6.17D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.449702064162238E-01 Delta-E= -0.000000029608 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.449702064162238E-01 IErMin= 7 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 3.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-03-0.263D-02 0.797D-02-0.284D-01 0.108D+00-0.464D+00 Coeff-Com: 0.138D+01 Coeff: 0.656D-03-0.263D-02 0.797D-02-0.284D-01 0.108D+00-0.464D+00 Coeff: 0.138D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=9.65D-07 MaxDP=1.65D-05 DE=-2.96D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.449702038109763E-01 Delta-E= -0.000000002605 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.449702038109763E-01 IErMin= 8 ErrMin= 8.75D-07 ErrMax= 8.75D-07 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 2.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-04-0.192D-03 0.503D-03-0.639D-03-0.765D-02 0.109D+00 Coeff-Com: -0.676D+00 0.158D+01 Coeff: 0.490D-04-0.192D-03 0.503D-03-0.639D-03-0.765D-02 0.109D+00 Coeff: -0.676D+00 0.158D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=9.70D-06 DE=-2.61D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.449702032223058E-01 Delta-E= -0.000000000589 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.449702032223058E-01 IErMin= 9 ErrMin= 4.10D-07 ErrMax= 4.10D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.529D-03-0.157D-02 0.505D-02-0.144D-01 0.285D-01 Coeff-Com: 0.646D-01-0.693D+00 0.161D+01 Coeff: -0.132D-03 0.529D-03-0.157D-02 0.505D-02-0.144D-01 0.285D-01 Coeff: 0.646D-01-0.693D+00 0.161D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=5.63D-06 DE=-5.89D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.449702030749677E-01 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.449702030749677E-01 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.377D-05-0.148D-04 0.470D-04-0.238D-03 0.119D-02-0.620D-02 Coeff-Com: 0.296D-01 0.890D-02-0.492D+00 0.146D+01 Coeff: 0.377D-05-0.148D-04 0.470D-04-0.238D-03 0.119D-02-0.620D-02 Coeff: 0.296D-01 0.890D-02-0.492D+00 0.146D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=2.53D-06 DE=-1.47D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.449702030492745E-01 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.449702030492745E-01 IErMin=11 ErrMin= 5.73D-08 ErrMax= 5.73D-08 EMaxC= 1.00D-01 BMatC= 3.11D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-05 0.737D-05-0.223D-04 0.743D-04-0.189D-03 0.527D-03 Coeff-Com: -0.464D-02 0.315D-01-0.398D-01-0.332D+00 0.134D+01 Coeff: -0.187D-05 0.737D-05-0.223D-04 0.743D-04-0.189D-03 0.527D-03 Coeff: -0.464D-02 0.315D-01-0.398D-01-0.332D+00 0.134D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=9.32D-07 DE=-2.57D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.449702030462049E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.65D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.449702030462049E-01 IErMin=12 ErrMin= 1.65D-08 ErrMax= 1.65D-08 EMaxC= 1.00D-01 BMatC= 4.21D-14 BMatP= 3.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-05-0.472D-05 0.128D-04-0.341D-04 0.733D-04-0.146D-03 Coeff-Com: -0.544D-03 0.127D-02 0.126D-01-0.808D-02-0.329D+00 0.132D+01 Coeff: 0.124D-05-0.472D-05 0.128D-04-0.341D-04 0.733D-04-0.146D-03 Coeff: -0.544D-03 0.127D-02 0.126D-01-0.808D-02-0.329D+00 0.132D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.74D-07 DE=-3.07D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.449702030485923E-01 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 7.39D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.449702030462049E-01 IErMin=13 ErrMin= 7.39D-09 ErrMax= 7.39D-09 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 4.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-06-0.817D-06 0.259D-05-0.778D-05 0.159D-04-0.123D-04 Coeff-Com: -0.750D-04 0.415D-03-0.992D-03 0.306D-02 0.360D-01-0.465D+00 Coeff-Com: 0.143D+01 Coeff: 0.196D-06-0.817D-06 0.259D-05-0.778D-05 0.159D-04-0.123D-04 Coeff: -0.750D-04 0.415D-03-0.992D-03 0.306D-02 0.360D-01-0.465D+00 Coeff: 0.143D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=1.17D-07 DE= 2.39D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.82D-09 MaxDP=1.17D-07 DE= 2.39D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.449702030486E-01 A.U. after 14 cycles Convg = 0.5820D-08 -V/T = 1.0003 KE=-1.435384528998D+02 PE=-1.091217125447D+03 EE= 5.877320159077D+02 Leave Link 502 at Thu May 7 12:05:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:05:12 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:05:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:05:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.47326990D-02 1.37496061D-02-1.11107636D-01 Cartesian Forces: Max 0.059209815 RMS 0.017694910 Leave Link 716 at Thu May 7 12:05:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:05:12 2009, MaxMem= 157286400 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 202.8665573912 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:05:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.692D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:05:13 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:05:13 2009, MaxMem= 157286400 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= -231.065448029288 Leave Link 401 at Thu May 7 12:05:14 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:05:18 2009, MaxMem= 157286400 cpu: 4.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001388 CU -0.004811 UV -0.001415 TOTAL -230.752655 ITN= 1 MaxIt= 64 E= -230.7450401728 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7539020985 DE=-8.86D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7555939806 DE=-1.69D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7559207305 DE=-3.27D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7559826798 DE=-6.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7560021137 DE=-1.94D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7560740118 DE=-7.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7561187775 DE=-4.48D-05 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7561269734 DE=-8.20D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7561282619 DE=-1.29D-06 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7561285467 DE=-2.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7561286678 DE=-1.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7561287324 DE=-6.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7561287698 DE=-3.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7561287922 DE=-2.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7561288058 DE=-1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7561288142 DE=-8.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7561288194 ( 1) 0.9351275 ( 3)-0.1614728 ( 69)-0.1482677 ( 28) 0.1400195 ( 24)-0.1209007 ( 21)-0.1147183 ( 64)-0.1135584 ( 101)-0.0423619 ( 29)-0.0410121 ( 60)-0.0404018 ( 26) 0.0353946 ( 110) 0.0351128 ( 31)-0.0347491 ( 14)-0.0332323 ( 11)-0.0326401 ( 40)-0.0326369 ( 78)-0.0312676 ( 105) 0.0279929 ( 154)-0.0267417 ( 98) 0.0151898 ( 171) 0.0147591 ( 150)-0.0131192 ( 157) 0.0109695 ( 116) 0.0104074 ( 57)-0.0103274 ( 153) 0.0102613 ( 70)-0.0101073 ( 74)-0.0100536 ( 135) 0.0098126 ( 113)-0.0098012 ( 158) 0.0088196 ( 32) 0.0084593 ( 93)-0.0083082 ( 67) 0.0081153 ( 126) 0.0081013 ( 112) 0.0080884 ( 23)-0.0079805 ( 54) 0.0076821 ( 96)-0.0076068 ( 87)-0.0073512 ( 146) 0.0072115 ( 114) 0.0056873 ( 71) 0.0056532 ( 122)-0.0052683 ( 103) 0.0052597 ( 175)-0.0052064 ( 68) 0.0050768 ( 55) 0.0049150 ( 107)-0.0048860 ( 84)-0.0048124 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195688D+01 2 -0.647017D-06 0.189564D+01 3 -0.909703D-07 -0.538393D-06 0.188701D+01 4 0.310205D-07 -0.211878D-05 -0.820386D-07 0.114173D+00 5 0.118562D-06 -0.162492D-06 0.778537D-07 0.178421D-06 0.407190D-01 6 0.518129D-07 -0.296313D-06 -0.161450D-05 -0.576593D-06 -0.735497D-06 6 6 0.105582D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:06:00 2009, MaxMem= 157286400 cpu: 37.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:06:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433491 TIMES. Leave Link 702 at Thu May 7 12:06:03 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875789 KCalc= 0 KAssym= 608020 1 0 177244 412104 46276 765 2 0 72412 266627 46793 1020 3 0 3064 18601 4881 135 4 0 99210 175659 30113 780 5 0 24126 59319 13237 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:06:11 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.12411019D-02 3.85491827D-02-7.78795930D-02 Cartesian Forces: Max 0.025805526 RMS 0.004620995 Leave Link 716 at Thu May 7 12:06:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:06:11 2009, MaxMem= 157286400 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= 85.844373199 ECS= 2.295670094 EG= 0.203964916 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.344008209 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 119.6284300436 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:06:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:06:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:06:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:06:11 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.689151129904815E-01 DIIS: error= 1.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.689151129904815E-01 IErMin= 1 ErrMin= 1.01D-02 ErrMax= 1.01D-02 EMaxC= 1.00D-01 BMatC= 4.29D-03 BMatP= 4.29D-03 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-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=3.84D-03 MaxDP=1.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.547514729036891E-01 Delta-E= -0.014163640087 Rises=F Damp=F DIIS: error= 4.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.547514729036891E-01 IErMin= 2 ErrMin= 4.27D-03 ErrMax= 4.27D-03 EMaxC= 1.00D-01 BMatC= 6.05D-04 BMatP= 4.29D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02 Coeff-Com: -0.519D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.150D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=2.49D-03 MaxDP=1.43D-02 DE=-1.42D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.518356665074009E-01 Delta-E= -0.002915806396 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.518356665074009E-01 IErMin= 3 ErrMin= 7.29D-04 ErrMax= 7.29D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 6.05D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: 0.202D+00-0.701D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.200D+00-0.696D+00 0.150D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.13D-04 MaxDP=3.76D-03 DE=-2.92D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.517073094926985E-01 Delta-E= -0.000128357015 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.517073094926985E-01 IErMin= 4 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 8.18D-07 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: -0.113D+00 0.402D+00-0.976D+00 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.401D+00-0.975D+00 0.169D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=7.43D-04 DE=-1.28D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.517015441323707E-01 Delta-E= -0.000005765360 Rises=F Damp=F DIIS: error= 1.23D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.517015441323707E-01 IErMin= 5 ErrMin= 1.23D-05 ErrMax= 1.23D-05 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 8.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01-0.962D-01 0.239D+00-0.481D+00 0.131D+01 Coeff: 0.269D-01-0.962D-01 0.239D+00-0.481D+00 0.131D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=6.71D-05 DE=-5.77D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.517014753048812E-01 Delta-E= -0.000000068827 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.517014753048812E-01 IErMin= 6 ErrMin= 2.36D-06 ErrMax= 2.36D-06 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 1.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-02 0.294D-01-0.737D-01 0.155D+00-0.540D+00 0.144D+01 Coeff: -0.823D-02 0.294D-01-0.737D-01 0.155D+00-0.540D+00 0.144D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=1.90D-05 DE=-6.88D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.517014706210830E-01 Delta-E= -0.000000004684 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.517014706210830E-01 IErMin= 7 ErrMin= 8.43D-07 ErrMax= 8.43D-07 EMaxC= 1.00D-01 BMatC= 5.67D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.389D-02 0.989D-02-0.222D-01 0.103D+00-0.568D+00 Coeff-Com: 0.148D+01 Coeff: 0.109D-02-0.389D-02 0.989D-02-0.222D-01 0.103D+00-0.568D+00 Coeff: 0.148D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=8.47D-06 DE=-4.68D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.517014701324996E-01 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.517014701324996E-01 IErMin= 8 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 5.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04-0.874D-04 0.152D-03 0.331D-03-0.125D-01 0.149D+00 Coeff-Com: -0.581D+00 0.144D+01 Coeff: 0.256D-04-0.874D-04 0.152D-03 0.331D-03-0.125D-01 0.149D+00 Coeff: -0.581D+00 0.144D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.26D-07 MaxDP=1.95D-06 DE=-4.89D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.517014701022447E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.517014701022447E-01 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 4.59D-13 BMatP= 3.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-04 0.298D-03-0.709D-03 0.116D-02 0.208D-02-0.671D-01 Coeff-Com: 0.315D+00-0.105D+01 0.180D+01 Coeff: -0.839D-04 0.298D-03-0.709D-03 0.116D-02 0.208D-02-0.671D-01 Coeff: 0.315D+00-0.105D+01 0.180D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=1.05D-06 DE=-3.03D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.517014700957645E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.517014700957645E-01 IErMin=10 ErrMin= 4.08D-08 ErrMax= 4.08D-08 EMaxC= 1.00D-01 BMatC= 7.72D-14 BMatP= 4.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-04-0.145D-03 0.352D-03-0.663D-03 0.692D-03 0.145D-01 Coeff-Com: -0.876D-01 0.370D+00-0.104D+01 0.174D+01 Coeff: 0.408D-04-0.145D-03 0.352D-03-0.663D-03 0.692D-03 0.145D-01 Coeff: -0.876D-01 0.370D+00-0.104D+01 0.174D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=8.54D-08 MaxDP=5.84D-07 DE=-6.48D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.517014700944856E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.517014700944856E-01 IErMin=11 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 9.83D-15 BMatP= 7.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-05 0.278D-04-0.677D-04 0.146D-03-0.590D-03 0.216D-02 Coeff-Com: -0.231D-03-0.360D-01 0.253D+00-0.887D+00 0.167D+01 Coeff: -0.789D-05 0.278D-04-0.677D-04 0.146D-03-0.590D-03 0.216D-02 Coeff: -0.231D-03-0.360D-01 0.253D+00-0.887D+00 0.167D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=2.44D-07 DE=-1.28D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.517014700944571E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.64D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.517014700944571E-01 IErMin=12 ErrMin= 2.64D-09 ErrMax= 2.64D-09 EMaxC= 1.00D-01 BMatC= 7.57D-16 BMatP= 9.83D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-06 0.107D-05-0.314D-05 0.464D-06 0.126D-03-0.148D-02 Coeff-Com: 0.434D-02-0.372D-02-0.546D-01 0.297D+00-0.787D+00 0.154D+01 Coeff: -0.269D-06 0.107D-05-0.314D-05 0.464D-06 0.126D-03-0.148D-02 Coeff: 0.434D-02-0.372D-02-0.546D-01 0.297D+00-0.787D+00 0.154D+01 Gap= 0.362 Goal= None Shift= 0.000 RMSDP=6.52D-09 MaxDP=4.31D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.52D-09 MaxDP=4.31D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.517014700945E-01 A.U. after 13 cycles Convg = 0.6521D-08 -V/T = 1.0010 KE=-4.956816860350D+01 PE=-1.688498218001D+02 EE= 9.884126183010D+01 Leave Link 502 at Thu May 7 12:06:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:06:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:06:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:06:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.18055152D-02 3.34918105D-02-9.68185408D-02 Cartesian Forces: Max 0.036723296 RMS 0.007416473 Leave Link 716 at Thu May 7 12:06:13 2009, MaxMem= 157286400 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: 0.051701470094 ONIOM: gridpoint 2 method: high system: model energy: -230.756128819422 ONIOM: gridpoint 3 method: low system: real energy: 0.044970203049 ONIOM: extrapolated energy = -230.762860086468 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.41682857D-02 1.88069783D-02-9.21686881D-02 ONIOM: Dipole moment (Debye): X= 0.0868 Y= 0.0478 Z= -0.2343 Tot= 0.2544 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:06:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.41682857D-02 1.88069783D-02-9.21686881D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033686529 0.046698411 0.003518925 2 1 0.008558451 -0.017341068 -0.002775641 3 1 -0.019479752 -0.000276460 -0.002405772 4 6 0.059209815 -0.013619344 0.012965747 5 1 -0.002415231 0.015904964 0.003476069 6 1 -0.011147834 -0.006423235 -0.008156480 7 6 -0.009983727 -0.008558666 0.037734976 8 1 -0.001606027 -0.013753396 -0.011244196 9 1 -0.007603943 0.010179998 -0.009167994 10 6 -0.009007237 0.007685506 -0.027286046 11 1 -0.006731055 -0.019244004 0.015730574 12 1 -0.008455078 0.013642782 0.018567324 13 6 -0.008426141 -0.015119775 0.042593175 14 1 0.002633248 0.014265292 -0.003944433 15 1 0.003213305 -0.009955812 -0.008284466 16 6 -0.019509466 -0.032354262 -0.013737243 17 1 0.011229568 0.005728461 -0.009122429 18 1 -0.004439066 0.009046233 0.011756277 19 6 0.035118742 0.029164609 0.022851926 20 1 -0.023534005 -0.012697471 0.016113381 21 1 0.004976486 -0.015038665 -0.009481669 22 6 -0.028706470 0.043309723 0.004253238 23 1 -0.002001111 -0.019859237 0.000248814 24 1 0.016185933 0.001158686 -0.001690982 25 6 -0.038721366 -0.007861654 -0.033666386 26 1 0.007711857 -0.009525312 0.010868419 27 1 0.012032776 0.011629452 0.000820016 28 6 0.005606067 -0.051264731 -0.029426246 29 1 0.004694520 0.000725730 0.015942294 30 1 -0.002172552 0.020771554 -0.003370084 31 6 0.032128048 0.007488531 0.015285929 32 6 -0.003574894 0.011559951 -0.005754503 33 6 -0.012654247 -0.003548231 -0.009671527 34 6 0.007299950 0.015168070 0.000207075 35 1 0.004171611 -0.000362191 -0.002477638 36 6 -0.006322955 -0.006541121 -0.005567732 37 1 0.000585140 0.002629628 -0.002364012 38 6 -0.021723317 -0.002379437 -0.027146845 39 1 0.001454126 -0.001628753 -0.001489935 40 1 -0.002280698 0.000595244 -0.004701898 ------------------------------------------------------------------- Cartesian Forces: Max 0.059209815 RMS 0.017231716 Leave Link 716 at Thu May 7 12:06:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.065129588 RMS 0.011681874 Search for a local minimum. Step number 3 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11682D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00253 0.00268 0.00388 Eigenvalues --- 0.00438 0.00576 0.01039 0.01519 0.01716 Eigenvalues --- 0.01745 0.01890 0.01934 0.01990 0.02221 Eigenvalues --- 0.02365 0.02378 0.02433 0.02722 0.02784 Eigenvalues --- 0.02965 0.03140 0.03182 0.03405 0.03926 Eigenvalues --- 0.04330 0.04637 0.04651 0.04687 0.04704 Eigenvalues --- 0.04810 0.04952 0.05019 0.05191 0.05531 Eigenvalues --- 0.05765 0.06605 0.06922 0.06968 0.07454 Eigenvalues --- 0.08921 0.09015 0.09345 0.09387 0.09523 Eigenvalues --- 0.09962 0.10011 0.10116 0.10184 0.11077 Eigenvalues --- 0.11713 0.12194 0.12823 0.13044 0.13283 Eigenvalues --- 0.13367 0.13903 0.14650 0.15906 0.15909 Eigenvalues --- 0.15970 0.15992 0.17510 0.20925 0.21847 Eigenvalues --- 0.21930 0.22115 0.22266 0.22315 0.22969 Eigenvalues --- 0.23904 0.23955 0.24744 0.26453 0.26732 Eigenvalues --- 0.26994 0.27335 0.27614 0.28072 0.28607 Eigenvalues --- 0.29264 0.30053 0.30500 0.34610 0.36824 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39880 0.41017 0.43230 Eigenvalues --- 0.44150 0.46605 0.49894 0.506551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.32979369D-02 EMin= 2.30012120D-03 Quartic linear search produced a step of -0.47727. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.15481887 RMS(Int)= 0.00336816 Iteration 2 RMS(Cart)= 0.00586232 RMS(Int)= 0.00118619 Iteration 3 RMS(Cart)= 0.00002080 RMS(Int)= 0.00118615 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00118615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.01776 -0.01422 0.05239 0.03816 2.10487 R2 2.06754 0.01584 -0.01449 0.04996 0.03547 2.10302 R3 3.00191 -0.04071 -0.01962 -0.06957 -0.09072 2.91119 R4 2.87964 -0.03593 0.00197 -0.07491 -0.07331 2.80633 R5 2.06171 0.01510 -0.01263 0.04616 0.03352 2.09523 R6 2.06639 0.01491 -0.01412 0.04802 0.03390 2.10029 R7 3.07238 -0.06513 -0.03796 -0.11071 -0.14940 2.92298 R8 2.06741 0.01660 -0.01445 0.05109 0.03664 2.10405 R9 2.06622 0.01530 -0.01407 0.04845 0.03438 2.10060 R10 2.90518 -0.02656 0.00858 -0.07055 -0.06169 2.84349 R11 2.04596 0.02262 -0.00762 0.05022 0.04259 2.08856 R12 2.05826 0.02331 -0.01154 0.05863 0.04709 2.10536 R13 2.93937 -0.01510 0.00404 -0.04027 -0.03683 2.90254 R14 2.06462 0.01403 -0.01356 0.04565 0.03209 2.09671 R15 2.06837 0.01323 -0.01475 0.04667 0.03192 2.10029 R16 3.00277 -0.02620 -0.02423 -0.01989 -0.04348 2.95929 R17 2.06635 0.01456 -0.01411 0.04747 0.03336 2.09971 R18 2.06446 0.01524 -0.01351 0.04860 0.03509 2.09955 R19 2.93149 -0.02368 -0.01950 -0.01281 -0.03077 2.90072 R20 2.03076 0.02942 -0.00279 0.05535 0.05256 2.08332 R21 2.07263 0.01755 -0.01611 0.05539 0.03928 2.11191 R22 2.96731 -0.04718 -0.01696 -0.07698 -0.09301 2.87429 R23 2.06667 0.01942 -0.01421 0.05644 0.04223 2.10890 R24 2.06706 0.01601 -0.01434 0.05000 0.03566 2.10273 R25 2.98564 -0.04529 -0.01869 -0.07307 -0.09167 2.89397 R26 2.06871 0.01619 -0.01486 0.05124 0.03638 2.10509 R27 2.06840 0.01646 -0.01476 0.05149 0.03672 2.10513 R28 2.94791 -0.02623 -0.01602 -0.02844 -0.04472 2.90319 R29 2.06773 0.01596 -0.01455 0.05032 0.03577 2.10350 R30 2.07232 0.02032 -0.01601 0.06026 0.04425 2.11658 R31 2.85824 -0.02184 0.00319 -0.04539 -0.04190 2.81633 R32 2.67523 -0.01500 -0.00838 -0.00893 -0.01659 2.65864 R33 2.62921 0.02166 -0.00171 0.03410 0.03176 2.66097 R34 2.66669 -0.00126 0.00332 -0.00936 -0.00608 2.66062 R35 2.02583 0.00225 -0.00122 0.00587 0.00465 2.03048 R36 2.61617 0.00661 -0.00928 0.02502 0.01563 2.63181 R37 2.02883 0.00164 -0.00217 0.00622 0.00404 2.03288 R38 2.66018 0.00026 0.00447 -0.01196 -0.00825 2.65193 R39 2.02650 0.00187 -0.00143 0.00544 0.00401 2.03050 R40 2.66732 -0.01350 -0.01776 0.01040 -0.00685 2.66047 R41 2.02569 0.00311 -0.00117 0.00667 0.00550 2.03119 A1 1.91988 -0.00181 -0.00549 0.00375 -0.00168 1.91819 A2 1.79825 0.01275 0.04076 0.00033 0.04068 1.83893 A3 1.94382 -0.00330 -0.00422 -0.01184 -0.01522 1.92860 A4 1.97744 -0.01084 -0.01647 -0.02668 -0.04110 1.93633 A5 1.82127 0.01128 0.03236 0.00482 0.03798 1.85925 A6 2.00588 -0.00880 -0.04801 0.02844 -0.02262 1.98326 A7 1.85251 0.00791 0.01410 0.01203 0.02742 1.87993 A8 1.89067 0.00187 0.00794 0.00457 0.01402 1.90469 A9 2.06135 -0.01327 -0.04278 -0.00788 -0.05601 2.00534 A10 1.92067 -0.00170 -0.00235 0.00056 -0.00253 1.91814 A11 1.92846 -0.00084 -0.00588 -0.00590 -0.00897 1.91949 A12 1.80836 0.00611 0.02978 -0.00335 0.02712 1.83548 A13 1.88060 0.00532 0.00655 0.00264 0.00872 1.88932 A14 1.85945 0.00820 0.01541 0.00286 0.01964 1.87909 A15 2.05264 -0.03339 -0.03850 -0.06174 -0.09947 1.95316 A16 1.92624 -0.00534 -0.00383 -0.00009 -0.00477 1.92147 A17 1.84278 0.01262 0.01594 0.01793 0.03202 1.87479 A18 1.90131 0.01272 0.00470 0.03965 0.04420 1.94551 A19 1.79872 -0.00143 0.02626 -0.05602 -0.02852 1.77021 A20 1.87159 0.00813 0.01735 0.00441 0.02261 1.89420 A21 2.18868 -0.02938 -0.08218 0.01565 -0.06922 2.11946 A22 1.97006 -0.00621 -0.01718 0.00067 -0.01655 1.95351 A23 1.83653 0.01659 0.01981 0.03507 0.05321 1.88974 A24 1.80176 0.01164 0.03436 0.00095 0.03629 1.83806 A25 1.90659 -0.00725 0.00865 -0.04046 -0.03175 1.87484 A26 1.95900 -0.00854 -0.01916 0.00957 -0.01153 1.94747 A27 1.83137 0.02983 0.01857 0.07765 0.10010 1.93147 A28 1.90056 0.00584 0.00228 0.00270 0.00457 1.90512 A29 1.96148 -0.01142 -0.00592 -0.03520 -0.04138 1.92010 A30 1.90512 -0.00844 -0.00477 -0.01301 -0.02020 1.88492 A31 1.95008 -0.00604 -0.00296 -0.02788 -0.03305 1.91703 A32 1.88433 0.00076 0.02078 -0.02944 -0.00933 1.87500 A33 1.87819 0.00594 -0.02803 0.08679 0.06319 1.94138 A34 1.90419 0.00132 -0.00365 0.00776 0.00444 1.90863 A35 1.88780 0.00077 0.02260 -0.03886 -0.01682 1.87097 A36 1.96007 -0.00291 -0.00921 0.00209 -0.00913 1.95094 A37 1.86174 0.00642 -0.00338 0.03451 0.03130 1.89303 A38 1.81079 0.00562 0.02283 0.00893 0.03290 1.84370 A39 2.18248 -0.00164 -0.03777 0.01749 -0.02445 2.15803 A40 1.93706 -0.00064 -0.00158 -0.00385 -0.00657 1.93050 A41 1.81477 -0.00772 0.01749 -0.05700 -0.03700 1.77777 A42 1.85394 -0.00207 0.00330 -0.00108 0.00269 1.85663 A43 1.81848 -0.00392 -0.00175 -0.01872 -0.01997 1.79851 A44 1.86411 0.01594 0.02686 0.02596 0.05235 1.91647 A45 2.16148 -0.02037 -0.04778 -0.01129 -0.05880 2.10267 A46 1.93086 -0.00349 -0.00123 -0.00669 -0.00752 1.92333 A47 1.81140 0.01031 0.02377 -0.00067 0.02230 1.83370 A48 1.87180 0.00130 0.00154 0.00847 0.01018 1.88197 A49 1.83746 -0.00474 -0.00057 -0.01079 -0.01039 1.82706 A50 1.87682 0.01140 0.02742 -0.00782 0.01738 1.89420 A51 2.09987 -0.01252 -0.04813 0.02925 -0.01690 2.08297 A52 1.93110 -0.00288 -0.00335 -0.00512 -0.00778 1.92332 A53 1.87952 0.01179 0.02573 0.00516 0.02943 1.90895 A54 1.83787 -0.00292 0.00014 -0.01218 -0.01177 1.82610 A55 1.93429 -0.01186 -0.01066 -0.01813 -0.02893 1.90536 A56 1.80776 0.00564 0.02560 -0.02265 0.00169 1.80945 A57 2.05436 0.00744 -0.02874 0.06541 0.03834 2.09271 A58 1.92199 -0.00065 -0.00074 -0.00853 -0.00922 1.91277 A59 1.89601 0.00822 0.02302 -0.00510 0.01613 1.91214 A60 1.84317 -0.00931 -0.00751 -0.01506 -0.02155 1.82162 A61 2.24188 -0.00572 -0.01006 -0.01046 -0.02046 2.22142 A62 1.94987 0.01645 0.00347 0.04303 0.04692 1.99680 A63 2.08790 -0.01090 0.00730 -0.03482 -0.02798 2.05992 A64 2.07360 0.00153 -0.00649 0.02037 0.01483 2.08843 A65 2.11125 -0.00173 0.00128 -0.01062 -0.00974 2.10151 A66 2.09652 0.00018 0.00577 -0.01048 -0.00506 2.09146 A67 2.08062 0.00861 0.00574 0.01912 0.02430 2.10492 A68 2.09823 -0.00334 -0.00171 -0.00804 -0.00929 2.08894 A69 2.09963 -0.00493 -0.00231 -0.01157 -0.01337 2.08627 A70 2.07517 0.01075 0.00028 0.02652 0.02634 2.10151 A71 2.10136 -0.00574 0.00082 -0.01510 -0.01377 2.08760 A72 2.10203 -0.00461 0.00070 -0.01196 -0.01081 2.09122 A73 2.09781 -0.00425 -0.00301 -0.00021 -0.00274 2.09507 A74 2.07279 0.00565 0.00779 0.00105 0.00867 2.08146 A75 2.11126 -0.00136 -0.00433 -0.00113 -0.00563 2.10562 A76 2.11000 0.00829 0.02044 -0.01637 0.00471 2.11472 A77 2.09800 -0.00537 -0.02959 0.03694 0.00669 2.10468 A78 2.07490 -0.00290 0.00921 -0.02089 -0.01171 2.06319 D1 -3.12351 0.00331 0.00108 0.01406 0.01584 -3.10768 D2 1.09757 0.00016 -0.00821 0.00471 -0.00381 1.09376 D3 -0.94894 -0.00066 -0.02463 0.01067 -0.01315 -0.96209 D4 1.08603 0.00302 -0.00878 0.02272 0.01438 1.10040 D5 -0.97608 -0.00012 -0.01807 0.01337 -0.00527 -0.98134 D6 -3.02259 -0.00094 -0.03449 0.01933 -0.01461 -3.03720 D7 -1.00578 0.00310 -0.00523 0.01543 0.01184 -0.99393 D8 -3.06788 -0.00005 -0.01452 0.00608 -0.00780 -3.07568 D9 1.16879 -0.00087 -0.03094 0.01204 -0.01715 1.15165 D10 -0.41826 0.00023 -0.03430 0.03648 0.00265 -0.41561 D11 2.69756 0.00082 -0.03099 0.02117 -0.00928 2.68828 D12 1.65233 0.00302 -0.02361 0.03778 0.01504 1.66737 D13 -1.51503 0.00361 -0.02031 0.02247 0.00311 -1.51192 D14 -2.45462 -0.00796 -0.05169 0.02544 -0.02373 -2.47835 D15 0.66121 -0.00737 -0.04839 0.01013 -0.03566 0.62554 D16 1.10807 0.00042 -0.00069 0.01580 0.01587 1.12395 D17 -3.10795 0.00120 0.00676 0.01854 0.02545 -3.08250 D18 -0.96990 0.00175 -0.00123 0.03089 0.03111 -0.93879 D19 -3.03853 0.00021 -0.01751 0.02107 0.00353 -3.03500 D20 -0.97137 0.00099 -0.01006 0.02381 0.01311 -0.95826 D21 1.16668 0.00154 -0.01804 0.03616 0.01877 1.18545 D22 -0.98183 0.00119 -0.00641 0.01710 0.01123 -0.97060 D23 1.08532 0.00197 0.00103 0.01984 0.02081 1.10614 D24 -3.05981 0.00252 -0.00695 0.03219 0.02647 -3.03334 D25 1.03798 -0.00294 -0.00195 -0.01158 -0.01489 1.02309 D26 -1.04465 0.00123 -0.00428 0.01295 0.00815 -1.03650 D27 3.12730 -0.00085 -0.00614 -0.00524 -0.01157 3.11572 D28 -1.05991 0.00145 0.00202 0.00997 0.01164 -1.04828 D29 3.14065 0.00562 -0.00031 0.03450 0.03467 -3.10787 D30 1.02941 0.00354 -0.00217 0.01630 0.01495 1.04436 D31 -3.12868 -0.00555 -0.00491 -0.01963 -0.02589 3.12861 D32 1.07188 -0.00138 -0.00724 0.00490 -0.00285 1.06903 D33 -1.03936 -0.00346 -0.00910 -0.01329 -0.02258 -1.06194 D34 1.20336 0.00259 -0.00716 0.02585 0.01952 1.22288 D35 -0.90644 0.00576 -0.00335 0.04394 0.04189 -0.86455 D36 -2.97327 0.00221 0.00158 0.00723 0.00932 -2.96394 D37 -3.00754 -0.00407 -0.00962 -0.00867 -0.01928 -3.02682 D38 1.16585 -0.00090 -0.00581 0.00942 0.00309 1.16894 D39 -0.90098 -0.00446 -0.00088 -0.02729 -0.02948 -0.93046 D40 -0.93851 0.00099 -0.00315 0.00707 0.00397 -0.93454 D41 -3.04830 0.00415 0.00066 0.02516 0.02634 -3.02196 D42 1.16805 0.00060 0.00559 -0.01154 -0.00623 1.16183 D43 3.09868 0.00167 -0.02351 0.06891 0.04535 -3.13915 D44 -1.09059 0.00014 -0.01619 0.04259 0.02583 -1.06476 D45 1.02882 0.00051 -0.03204 0.07813 0.04671 1.07553 D46 -1.11460 0.00523 -0.00461 0.04932 0.04452 -1.07008 D47 0.97931 0.00371 0.00272 0.02300 0.02500 1.00431 D48 3.09872 0.00407 -0.01313 0.05854 0.04588 -3.13858 D49 0.99580 -0.00064 -0.00874 0.02084 0.01188 1.00768 D50 3.08971 -0.00217 -0.00141 -0.00548 -0.00764 3.08207 D51 -1.07406 -0.00181 -0.01726 0.03006 0.01324 -1.06082 D52 -1.01655 -0.00571 -0.01774 -0.00687 -0.02619 -1.04274 D53 1.03016 -0.00107 -0.01023 0.00775 -0.00282 1.02734 D54 -3.13190 0.00029 -0.01150 0.02747 0.01490 -3.11700 D55 -3.12600 -0.00232 -0.01018 -0.00120 -0.01273 -3.13873 D56 -1.07929 0.00232 -0.00266 0.01342 0.01064 -1.06865 D57 1.04183 0.00368 -0.00394 0.03314 0.02836 1.07019 D58 1.05487 -0.00267 -0.01486 0.01382 -0.00172 1.05316 D59 3.10158 0.00197 -0.00735 0.02844 0.02166 3.12324 D60 -1.06048 0.00333 -0.00862 0.04815 0.03938 -1.02110 D61 3.08611 -0.00401 -0.02392 -0.00992 -0.03261 3.05350 D62 -1.15277 -0.00280 -0.01391 -0.01488 -0.02793 -1.18071 D63 1.03112 -0.00157 -0.02503 0.01487 -0.01059 1.02054 D64 0.95000 -0.00433 -0.00853 -0.01579 -0.02409 0.92591 D65 2.99430 -0.00313 0.00149 -0.02075 -0.01941 2.97489 D66 -1.10499 -0.00189 -0.00963 0.00900 -0.00206 -1.10706 D67 -1.09519 0.00079 -0.01653 0.01493 -0.00150 -1.09669 D68 0.94911 0.00199 -0.00651 0.00997 0.00318 0.95229 D69 3.13301 0.00323 -0.01763 0.03972 0.02052 -3.12966 D70 2.70826 -0.01090 -0.01646 -0.06555 -0.07966 2.62860 D71 -1.51530 -0.01116 -0.00699 -0.08062 -0.08569 -1.60099 D72 0.58525 -0.01416 -0.01851 -0.08318 -0.09877 0.48648 D73 0.64993 -0.00184 -0.00416 -0.03234 -0.03621 0.61373 D74 2.70956 -0.00210 0.00532 -0.04740 -0.04224 2.66732 D75 -1.47307 -0.00509 -0.00620 -0.04996 -0.05532 -1.52839 D76 -1.39439 -0.00334 -0.01527 -0.02812 -0.04311 -1.43750 D77 0.66524 -0.00361 -0.00580 -0.04319 -0.04914 0.61609 D78 2.76579 -0.00660 -0.01731 -0.04575 -0.06223 2.70357 D79 2.75578 -0.00678 -0.01969 -0.01743 -0.03512 2.72066 D80 -1.46673 -0.01004 -0.01150 -0.04873 -0.05827 -1.52500 D81 0.55901 -0.01377 -0.01894 -0.04902 -0.06363 0.49538 D82 0.65345 -0.00160 -0.00585 -0.02809 -0.03407 0.61938 D83 2.71412 -0.00486 0.00234 -0.05939 -0.05722 2.65691 D84 -1.54331 -0.00859 -0.00510 -0.05969 -0.06258 -1.60590 D85 -1.40768 -0.00246 -0.01494 -0.01847 -0.03307 -1.44075 D86 0.65300 -0.00572 -0.00674 -0.04977 -0.05622 0.59678 D87 2.67875 -0.00945 -0.01419 -0.05006 -0.06159 2.61716 D88 0.54377 -0.00888 -0.02839 -0.00160 -0.02786 0.51591 D89 -2.50606 -0.00628 -0.03913 0.02904 -0.00878 -2.51484 D90 -1.67162 -0.00591 -0.01062 -0.02511 -0.03463 -1.70626 D91 1.56174 -0.00331 -0.02136 0.00553 -0.01556 1.54618 D92 2.55020 -0.00428 -0.01718 -0.00462 -0.02026 2.52994 D93 -0.49963 -0.00169 -0.02792 0.02601 -0.00119 -0.50081 D94 -2.74595 -0.00406 -0.03197 0.00474 -0.02973 -2.77568 D95 0.33103 -0.00437 -0.01950 -0.00861 -0.02925 0.30178 D96 0.29755 -0.00558 -0.02069 -0.02439 -0.04600 0.25155 D97 -2.90866 -0.00589 -0.00823 -0.03773 -0.04551 -2.95417 D98 2.73831 0.00510 0.03851 0.00142 0.04047 2.77878 D99 -0.29951 0.00166 0.01318 0.00750 0.02117 -0.27834 D100 -0.32063 0.00731 0.02959 0.02805 0.05770 -0.26293 D101 2.92474 0.00386 0.00427 0.03412 0.03839 2.96313 D102 0.00956 -0.00393 -0.01285 -0.00035 -0.01228 -0.00272 D103 3.04846 0.00024 0.01513 -0.00693 0.00916 3.05762 D104 -3.06797 -0.00355 -0.02511 0.01291 -0.01258 -3.08056 D105 -0.02908 0.00062 0.00287 0.00632 0.00886 -0.02022 D106 0.03541 -0.00280 -0.00831 -0.00519 -0.01298 0.02243 D107 -3.05134 -0.00372 -0.02027 0.00096 -0.01940 -3.07074 D108 3.07315 0.00074 0.01706 -0.01105 0.00654 3.07969 D109 -0.01360 -0.00017 0.00509 -0.00491 0.00011 -0.01349 D110 2.82748 0.00610 0.03701 0.00202 0.03946 2.86694 D111 -0.28868 0.00556 0.03415 0.01630 0.05086 -0.23783 D112 -0.21138 0.00200 0.00901 0.00880 0.01815 -0.19323 D113 2.95565 0.00145 0.00616 0.02307 0.02955 2.98519 D114 -2.84587 -0.00584 -0.02775 -0.00237 -0.03104 -2.87691 D115 0.27047 -0.00509 -0.02437 -0.01733 -0.04239 0.22807 D116 0.23966 -0.00468 -0.01531 -0.00858 -0.02407 0.21559 D117 -2.92719 -0.00394 -0.01193 -0.02354 -0.03542 -2.96261 Item Value Threshold Converged? Maximum Force 0.065130 0.000450 NO RMS Force 0.011682 0.000300 NO Maximum Displacement 0.568265 0.001800 NO RMS Displacement 0.154125 0.001200 NO Predicted change in Energy=-4.625537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:06:14 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.089351 1.147680 1.423653 2 1 0 0.348440 0.314028 0.828657 3 1 0 -1.047833 0.821071 1.885297 4 6 0 -0.324263 2.288913 0.415859 5 1 0 -0.728856 3.155848 0.976262 6 1 0 -1.059953 1.955119 -0.347429 7 6 0 0.926647 2.716063 -0.387429 8 1 0 1.242429 1.858295 -1.023205 9 1 0 0.638875 3.579165 -1.026080 10 6 0 2.082316 3.058567 0.513277 11 1 0 2.215600 2.111964 1.067968 12 1 0 1.773686 3.893484 1.183271 13 6 0 3.445236 3.478671 -0.056924 14 1 0 3.321328 4.485700 -0.505925 15 1 0 3.796794 2.771445 -0.838915 16 6 0 4.526888 3.525728 1.074506 17 1 0 5.505683 3.833191 0.647879 18 1 0 4.196459 4.280738 1.819604 19 6 0 4.724021 2.143798 1.712957 20 1 0 3.762284 1.816674 2.141256 21 1 0 5.033256 1.467799 0.878468 22 6 0 5.684942 1.875191 2.860978 23 1 0 5.486189 0.805876 3.110935 24 1 0 6.734007 1.999467 2.511473 25 6 0 5.540289 2.627415 4.187057 26 1 0 5.932693 1.922915 4.955572 27 1 0 6.173467 3.543018 4.145581 28 6 0 4.155211 3.132773 4.618788 29 1 0 4.135762 3.244598 5.726111 30 1 0 4.079741 4.141563 4.138012 31 6 0 2.928966 2.415571 4.168172 32 6 0 2.802595 1.045514 3.874359 33 6 0 1.830463 3.254177 3.898278 34 6 0 1.743445 0.602576 3.059316 35 1 0 3.541048 0.345076 4.218730 36 6 0 0.788717 2.817829 3.083444 37 1 0 1.831853 4.267147 4.260397 38 6 0 0.813869 1.518200 2.542700 39 1 0 1.691500 -0.431382 2.771611 40 1 0 -0.006697 3.497922 2.838264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113847 0.000000 3 H 1.112869 1.822954 0.000000 4 C 1.540534 2.126758 2.199400 0.000000 5 H 2.154499 3.042744 2.525723 1.108748 0.000000 6 H 2.175031 2.461692 2.504252 1.111426 1.817562 7 C 2.602325 2.753717 3.557366 1.546772 2.189464 8 H 2.875018 2.571647 3.844545 2.170452 3.093133 9 H 3.527552 3.766367 4.350653 2.161382 2.461555 10 C 3.032559 3.261638 4.084931 2.528533 2.850703 11 H 2.523718 2.603099 3.603391 2.628204 3.125368 12 H 3.326880 3.869054 4.230075 2.750447 2.617188 13 C 4.485413 4.515458 5.569806 3.980976 4.312161 14 H 5.147657 5.293582 6.183609 4.354984 4.513244 15 H 4.780999 4.550916 5.890306 4.334790 4.891230 16 C 5.204486 5.275877 6.249005 5.049474 5.269659 17 H 6.254454 6.246146 7.317967 6.035469 6.279817 18 H 5.323626 5.614624 6.283010 5.135639 5.122043 19 C 4.923870 4.824495 5.923986 5.214278 5.594715 20 H 3.974619 3.954136 4.918737 4.460926 4.829175 21 H 5.161473 4.825056 6.197711 5.439784 6.005082 22 C 5.994800 5.919950 6.884286 6.500793 6.806544 23 H 5.835271 5.643330 6.647997 6.574510 6.978967 24 H 6.961831 6.815279 7.895426 7.368483 7.706387 25 C 6.443513 6.601962 7.208629 6.980650 7.063329 26 H 7.024276 7.127680 7.705089 7.739021 7.856925 27 H 7.236672 7.440383 8.041459 7.596321 7.605034 28 C 5.671489 6.066459 6.315664 6.200193 6.092835 29 H 6.384339 6.849606 6.891661 7.000280 6.799518 30 H 5.806238 6.286848 6.510945 6.056565 5.838741 31 C 4.272021 4.714653 4.854779 4.967836 4.910801 32 C 3.792063 3.979227 4.339647 4.825401 5.032258 33 C 3.774491 4.501493 4.272785 4.207353 3.885610 34 C 2.516281 2.646722 3.036000 3.755930 4.119537 35 H 4.651496 4.656855 5.170040 5.760291 6.053604 36 C 2.513027 3.398076 2.965723 2.938449 2.618683 37 H 4.633488 5.441002 5.080269 4.831430 4.310193 38 C 1.485044 2.145833 2.093825 2.532349 2.741462 39 H 2.735298 2.476796 3.139767 4.124666 4.685042 40 H 2.744375 3.781774 3.026159 2.725912 2.026223 6 7 8 9 10 6 H 0.000000 7 C 2.127726 0.000000 8 H 2.401461 1.113416 0.000000 9 H 2.446244 1.111590 1.823645 0.000000 10 C 3.439806 1.504710 2.122932 2.173514 0.000000 11 H 3.571722 2.035809 2.320434 3.003961 1.105217 12 H 3.758964 2.137965 3.048404 2.503562 1.114106 13 C 4.764697 2.652187 2.900289 2.970695 1.535958 14 H 5.062073 2.979958 3.390081 2.878875 2.147238 15 H 4.949337 2.905968 2.718930 3.264949 2.202339 16 C 5.975074 3.969200 4.238914 4.419498 2.551303 17 H 6.901113 4.825703 4.986789 5.152910 3.512492 18 H 6.142833 4.243922 4.761941 4.609395 2.769439 19 C 6.142895 4.377118 4.437294 5.123576 3.042145 20 H 5.428323 3.904354 4.045394 4.784775 2.648566 21 H 6.234381 4.474919 4.259016 5.234096 3.372233 22 C 7.469530 5.822421 5.901109 6.593599 4.459932 23 H 7.492197 6.056137 6.017325 6.949999 4.838264 24 H 8.301873 6.530128 6.532327 7.222213 5.172302 25 C 8.035965 6.497651 6.797792 7.218482 5.063608 26 H 8.776102 7.364594 7.599245 8.157686 5.987412 27 H 8.662040 6.982919 7.339603 7.574899 5.492344 28 C 7.297131 5.971556 6.476163 6.665465 4.599742 29 H 8.096055 6.924821 7.473050 7.611323 5.605791 30 H 7.163531 5.696812 6.316788 6.230866 4.278001 31 C 6.042693 4.985286 5.486835 5.794715 3.806379 32 C 5.793975 4.946994 5.203928 5.925822 3.983473 33 C 5.297932 4.412906 5.149298 5.076889 3.399990 34 C 4.614578 4.124808 4.300562 5.174033 3.553736 35 H 6.679166 5.802876 5.920419 6.811018 4.818850 36 C 3.991583 3.475103 4.241595 4.182137 2.887406 37 H 5.911013 4.982725 5.836646 5.462907 3.945163 38 C 3.472024 3.167531 3.607632 4.124850 2.846093 39 H 4.795237 4.524483 4.454764 5.622719 4.175231 40 H 3.692997 3.447829 4.377172 3.918739 3.156354 11 12 13 14 15 11 H 0.000000 12 H 1.839130 0.000000 13 C 2.155291 2.122318 0.000000 14 H 3.055225 2.366284 1.109532 0.000000 15 H 2.563454 3.072650 1.111428 1.809867 0.000000 16 C 2.709396 2.779783 1.565988 2.207415 2.182467 17 H 3.736809 3.770687 2.206325 2.555081 2.501632 18 H 3.031887 2.534702 2.174627 2.493181 3.083087 19 C 2.590213 3.470800 2.559230 3.517882 2.786709 20 H 1.905616 3.030742 2.773940 3.784931 3.129568 21 H 2.896558 4.074513 2.727705 3.735635 2.485506 22 C 3.912452 4.710216 4.012678 4.872111 4.249422 23 H 4.071404 5.199221 4.620027 5.595481 4.724282 24 H 4.744719 5.473226 4.427270 5.189646 4.521977 25 C 4.587806 4.981261 4.808873 5.513718 5.321740 26 H 5.382006 5.950693 5.808007 6.573816 6.233631 27 H 5.213859 5.315654 5.010832 5.537134 5.575760 28 C 4.172825 4.248896 4.741940 5.365488 5.481382 29 H 5.164124 5.161187 5.828817 6.406396 6.590777 30 H 4.125465 3.756318 4.294125 4.718026 5.169825 31 C 3.195674 3.525413 4.387272 5.127043 5.094183 32 C 3.059037 4.051116 4.667786 5.593822 5.116857 33 C 3.076302 2.789839 4.278027 4.810024 5.151746 34 C 2.542960 3.788210 4.569351 5.502664 4.910850 35 H 3.847857 4.992873 5.301869 6.286128 5.615376 36 C 2.568342 2.395382 4.166020 4.698881 4.943236 37 H 3.870876 3.100276 4.675891 4.998412 5.665784 38 C 2.119490 2.900219 4.186357 4.938372 4.680148 39 H 3.105751 4.608042 5.134659 6.129949 5.265574 40 H 3.161238 2.462769 4.505366 4.820275 5.340033 16 17 18 19 20 16 C 0.000000 17 H 1.111118 0.000000 18 H 1.111033 1.813093 0.000000 19 C 1.534996 2.144629 2.203681 0.000000 20 H 2.154864 3.055479 2.522613 1.102446 0.000000 21 H 2.128360 2.423105 3.081979 1.117575 1.825299 22 C 2.693853 2.960356 3.014415 1.521010 2.053787 23 H 3.530566 3.902776 3.924998 2.079730 2.221225 24 H 3.043965 2.888651 3.481671 2.167602 3.000268 25 C 3.394396 3.739101 3.184994 2.649783 2.829118 26 H 4.428089 4.731566 4.290471 3.467597 3.555607 27 H 3.484684 3.572682 3.140535 3.158539 3.579300 28 C 3.585317 4.252350 3.025716 3.121774 2.832786 29 H 4.676478 5.292596 4.042037 4.202762 3.876808 30 H 3.156622 3.782781 2.325513 3.207344 3.081059 31 C 3.654665 4.587111 3.255942 3.053550 2.271891 32 C 4.118716 5.048564 4.078179 3.093503 2.125873 33 C 3.913839 4.940404 3.312499 3.792262 2.980851 34 C 4.497982 5.514194 4.591627 3.615506 2.528356 35 H 4.579800 5.364486 4.655620 3.303592 2.555474 36 C 4.302427 5.404878 3.917920 4.221276 3.275993 37 H 4.238256 5.170651 3.398384 4.400307 3.771225 38 C 4.469035 5.564409 4.426782 4.045879 2.990551 39 H 5.155416 6.102853 5.420813 4.116854 3.120778 40 H 4.864669 5.941088 4.395109 5.047738 4.185407 21 22 23 24 25 21 H 0.000000 22 C 2.126267 0.000000 23 H 2.372172 1.115982 0.000000 24 H 2.417008 1.112715 1.827858 0.000000 25 C 3.542394 1.531421 2.116358 2.151015 0.000000 26 H 4.199869 2.109735 2.202233 2.573244 1.113965 27 H 4.034928 2.161135 3.005793 2.316692 1.113985 28 C 4.187255 2.647921 3.075643 3.517862 1.536301 29 H 5.240435 3.533301 3.822324 4.316842 2.173085 30 H 4.322365 3.056784 3.762950 3.778800 2.104340 31 C 4.018515 3.097769 3.201290 4.170867 2.619970 32 C 3.758928 3.165949 2.800343 4.268897 3.177288 33 C 4.750609 4.223103 4.469723 5.248072 3.773464 34 C 4.040739 4.146600 3.748617 5.211252 4.448348 35 H 3.826819 2.963279 2.285414 3.980794 3.034311 36 C 4.969972 4.991100 5.110280 6.028544 4.881768 37 H 5.433487 4.746169 5.162929 5.677343 4.055440 38 C 4.536016 4.894497 4.760344 5.939750 5.125750 39 H 4.284649 4.612575 4.005698 5.603889 5.115946 40 H 5.776100 5.918490 6.123174 6.912976 5.774606 26 27 28 29 30 26 H 0.000000 27 H 1.827236 0.000000 28 C 2.176379 2.113193 0.000000 29 H 2.359987 2.596030 1.113125 0.000000 30 H 3.004037 2.177614 1.120044 1.824758 0.000000 31 C 3.144056 3.434885 1.490339 2.137947 2.074667 32 C 3.425839 4.204030 2.596227 3.168957 3.359484 33 C 4.440543 4.359618 2.436868 2.942017 2.429851 34 C 4.784233 5.426902 3.827592 4.451433 4.375647 35 H 2.958459 4.142682 2.882447 3.321612 3.835364 36 C 5.546732 5.536206 3.713456 4.285853 3.700706 37 H 4.774472 4.403085 2.610218 2.915805 2.254717 38 C 5.673457 5.949320 4.252241 4.914217 4.482519 39 H 5.319786 6.145866 4.710110 5.311903 5.336906 40 H 6.499231 6.317083 4.541484 5.056066 4.336196 31 32 33 34 35 31 C 0.000000 32 C 1.406894 0.000000 33 C 1.408123 2.413256 0.000000 34 C 2.433510 1.407937 2.782519 0.000000 35 H 2.159664 1.074485 3.389935 2.154512 0.000000 36 C 2.432923 2.796847 1.392692 2.412350 3.870234 37 H 2.154181 3.386781 1.075751 3.857394 4.278519 38 C 2.814439 2.439627 2.425834 1.403343 3.409223 39 H 3.403945 2.152163 3.856427 1.074496 2.473432 40 H 3.399744 3.870390 2.134994 3.390411 4.942936 36 37 38 39 40 36 C 0.000000 37 H 2.138662 0.000000 38 C 1.407860 3.397570 0.000000 39 H 3.386684 4.930756 2.150235 0.000000 40 H 1.074859 2.448354 2.163326 4.281091 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): 0.7977757 0.4535563 0.3522195 Leave Link 202 at Thu May 7 12:06:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:06:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 563.410842248 ECS= 6.585208037 EG= 0.714862392 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.710912677 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 658.1507641856 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:06:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:06:15 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:06:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:06:15 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.387479693802106E-01 DIIS: error= 1.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.387479693802106E-01 IErMin= 1 ErrMin= 1.09D-02 ErrMax= 1.09D-02 EMaxC= 1.00D-01 BMatC= 9.42D-03 BMatP= 9.42D-03 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-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=1.95D-03 MaxDP=2.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.794404948067040E-02 Delta-E= -0.030803919900 Rises=F Damp=F DIIS: error= 4.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.794404948067040E-02 IErMin= 2 ErrMin= 4.41D-03 ErrMax= 4.41D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 9.42D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: -0.467D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.446D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.32D-02 DE=-3.08D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.237480468183549E-02 Delta-E= -0.005569244799 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.237480468183549E-02 IErMin= 3 ErrMin= 7.27D-04 ErrMax= 7.27D-04 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: 0.148D+00-0.589D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.147D+00-0.584D+00 0.144D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=3.00D-03 DE=-5.57D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.216954489530963E-02 Delta-E= -0.000205259787 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.216954489530963E-02 IErMin= 4 ErrMin= 7.07D-05 ErrMax= 7.07D-05 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 3.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-01 0.188D+00-0.527D+00 0.139D+01 Coeff: -0.455D-01 0.188D+00-0.527D+00 0.139D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=4.55D-04 DE=-2.05D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.216561394540804E-02 Delta-E= -0.000003930950 Rises=F Damp=F DIIS: error= 2.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.216561394540804E-02 IErMin= 5 ErrMin= 2.33D-05 ErrMax= 2.33D-05 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 6.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.966D-02-0.405D-01 0.122D+00-0.470D+00 0.138D+01 Coeff: 0.966D-02-0.405D-01 0.122D+00-0.470D+00 0.138D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.97D-04 DE=-3.93D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.216522755999904E-02 Delta-E= -0.000000386385 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.216522755999904E-02 IErMin= 6 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.515D-02 0.120D-01 0.182D-01-0.475D+00 0.145D+01 Coeff: 0.129D-02-0.515D-02 0.120D-01 0.182D-01-0.475D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=1.26D-04 DE=-3.86D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.216513069813118E-02 Delta-E= -0.000000096862 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.216513069813118E-02 IErMin= 7 ErrMin= 6.08D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02 0.770D-02-0.217D-01 0.552D-01 0.305D-01-0.760D+00 Coeff-Com: 0.169D+01 Coeff: -0.186D-02 0.770D-02-0.217D-01 0.552D-01 0.305D-01-0.760D+00 Coeff: 0.169D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=8.47D-05 DE=-9.69D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.216510045856921E-02 Delta-E= -0.000000030240 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.216510045856921E-02 IErMin= 8 ErrMin= 2.65D-06 ErrMax= 2.65D-06 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.161D-02 0.483D-02-0.163D-01 0.525D-01-0.113D-02 Coeff-Com: -0.601D+00 0.156D+01 Coeff: 0.384D-03-0.161D-02 0.483D-02-0.163D-01 0.525D-01-0.113D-02 Coeff: -0.601D+00 0.156D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.25D-05 DE=-3.02D-08 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.216509475842486E-02 Delta-E= -0.000000005700 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.216509475842486E-02 IErMin= 9 ErrMin= 6.49D-07 ErrMax= 6.49D-07 EMaxC= 1.00D-01 BMatC= 6.21D-11 BMatP= 4.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04-0.919D-04 0.323D-03-0.203D-02 0.730D-02 0.160D-01 Coeff-Com: -0.431D-01-0.234D+00 0.126D+01 Coeff: 0.203D-04-0.919D-04 0.323D-03-0.203D-02 0.730D-02 0.160D-01 Coeff: -0.431D-01-0.234D+00 0.126D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=1.08D-05 DE=-5.70D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.216509431152190E-02 Delta-E= -0.000000000447 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.216509431152190E-02 IErMin=10 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 6.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-05 0.799D-05-0.376D-04 0.238D-03-0.133D-02-0.132D-02 Coeff-Com: 0.144D-01-0.856D-02-0.236D+00 0.123D+01 Coeff: -0.116D-05 0.799D-05-0.376D-04 0.238D-03-0.133D-02-0.132D-02 Coeff: 0.144D-01-0.856D-02-0.236D+00 0.123D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.87D-06 DE=-4.47D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.216509428878453E-02 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.216509428878453E-02 IErMin=11 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-05-0.605D-05 0.220D-04-0.776D-04 0.168D-03 0.805D-03 Coeff-Com: -0.327D-02 0.348D-02 0.441D-01-0.348D+00 0.130D+01 Coeff: 0.121D-05-0.605D-05 0.220D-04-0.776D-04 0.168D-03 0.805D-03 Coeff: -0.327D-02 0.348D-02 0.441D-01-0.348D+00 0.130D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=4.20D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.216509428605605E-02 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.216509428605605E-02 IErMin=12 ErrMin= 1.66D-08 ErrMax= 1.66D-08 EMaxC= 1.00D-01 BMatC= 2.94D-14 BMatP= 2.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.902D-06 0.419D-05-0.144D-04 0.530D-04-0.142D-03-0.230D-03 Coeff-Com: 0.158D-02-0.252D-02-0.147D-01 0.126D+00-0.656D+00 0.155D+01 Coeff: -0.902D-06 0.419D-05-0.144D-04 0.530D-04-0.142D-03-0.230D-03 Coeff: 0.158D-02-0.252D-02-0.147D-01 0.126D+00-0.656D+00 0.155D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.77D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E= 0.216509428912559E-02 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.16D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= 0.216509428605605E-02 IErMin=13 ErrMin= 7.16D-09 ErrMax= 7.16D-09 EMaxC= 1.00D-01 BMatC= 3.94D-15 BMatP= 2.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-07-0.551D-06 0.253D-05-0.966D-05 0.164D-04 0.146D-03 Coeff-Com: -0.628D-03 0.966D-03 0.454D-02-0.409D-01 0.241D+00-0.844D+00 Coeff-Com: 0.164D+01 Coeff: 0.850D-07-0.551D-06 0.253D-05-0.966D-05 0.164D-04 0.146D-03 Coeff: -0.628D-03 0.966D-03 0.454D-02-0.409D-01 0.241D+00-0.844D+00 Coeff: 0.164D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=1.41D-07 DE= 3.07D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=5.00D-09 MaxDP=1.41D-07 DE= 3.07D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.216509428913E-02 A.U. after 14 cycles Convg = 0.5001D-08 -V/T = 1.0000 KE=-1.438108990550D+02 PE=-1.113082053235D+03 EE= 5.987443531983D+02 Leave Link 502 at Thu May 7 12:06:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:06:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:06:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:06:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.59469132D-03 1.44564006D-02-6.46187695D-02 Cartesian Forces: Max 0.022280512 RMS 0.008855370 Leave Link 716 at Thu May 7 12:06:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:06:16 2009, MaxMem= 157286400 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 202.8106144434 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:06:16 2009, MaxMem= 157286400 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 6.432D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:06:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:06:17 2009, MaxMem= 157286400 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= -231.070989223401 Leave Link 401 at Thu May 7 12:06:17 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:06:20 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000289 CU -0.000594 UV -0.000340 TOTAL -230.762235 ITN= 1 MaxIt= 64 E= -230.7610113554 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7623244623 DE=-1.31D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7626784043 DE=-3.54D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7627439047 DE=-6.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7627577963 DE=-1.39D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7627611394 DE=-3.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7627627025 DE=-1.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7627630749 DE=-3.72D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7627632184 DE=-1.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7627632867 DE=-6.82D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7627633218 DE=-3.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7627633407 DE=-1.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7627633511 DE=-1.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7627633570 DE=-5.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7627633603 ( 1) 0.9356894 ( 3)-0.1593434 ( 69)-0.1501117 ( 28) 0.1398768 ( 24)-0.1185511 ( 21)-0.1140314 ( 64)-0.1138035 ( 101)-0.0424191 ( 29)-0.0413018 ( 60)-0.0401538 ( 110) 0.0348320 ( 26) 0.0347729 ( 31)-0.0346351 ( 14)-0.0332192 ( 11)-0.0321486 ( 40)-0.0318677 ( 78)-0.0316183 ( 105) 0.0276370 ( 154)-0.0267482 ( 98) 0.0150009 ( 171) 0.0147885 ( 57)-0.0138259 ( 74)-0.0135334 ( 150)-0.0129497 ( 32) 0.0114009 ( 93)-0.0110906 ( 112) 0.0110293 ( 157) 0.0108765 ( 126) 0.0108697 ( 116) 0.0103644 ( 153) 0.0102054 ( 135) 0.0096820 ( 158) 0.0089376 ( 67) 0.0079800 ( 114) 0.0076664 ( 146) 0.0072435 ( 122)-0.0071294 ( 55) 0.0068206 ( 66)-0.0065807 ( 84)-0.0064499 ( 51) 0.0063271 ( 139)-0.0059268 ( 61)-0.0058602 ( 175)-0.0051577 ( 108) 0.0041826 ( 119) 0.0038338 ( 36)-0.0033014 ( 70) 0.0030892 ( 113) 0.0029117 ( 23) 0.0023788 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195709D+01 2 -0.191085D-06 0.189525D+01 3 0.135295D-06 0.795460D-07 0.188941D+01 4 0.185921D-06 -0.936373D-06 0.253143D-07 0.111860D+00 5 -0.224449D-06 -0.296704D-06 -0.893745D-06 -0.119170D-06 0.404386D-01 6 0.258247D-06 0.315735D-06 -0.877290D-06 0.102416D-06 -0.214538D-06 6 6 0.105949D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:06:51 2009, MaxMem= 157286400 cpu: 29.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:06:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432710 TIMES. Leave Link 702 at Thu May 7 12:06:54 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 874572 KCalc= 0 KAssym= 607662 1 0 176692 411534 46266 765 2 0 72316 266487 46788 1020 3 0 3064 18597 4881 135 4 0 99138 175549 30108 780 5 0 24126 59309 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:07:02 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91615319D-02 3.22712688D-02-7.79537647D-02 Cartesian Forces: Max 0.017713678 RMS 0.003431107 Leave Link 716 at Thu May 7 12:07:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:07:04 2009, MaxMem= 157286400 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= 85.828363398 ECS= 2.305471963 EG= 0.203980062 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.337815423 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 119.6222372582 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:07:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:07:04 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:07:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:07:05 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.495158272857168E-01 DIIS: error= 2.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.495158272857168E-01 IErMin= 1 ErrMin= 2.89D-03 ErrMax= 2.89D-03 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 4.79D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.38D-03 MaxDP=9.56D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.478176576888671E-01 Delta-E= -0.001698169597 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.478176576888671E-01 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 EMaxC= 1.00D-01 BMatC= 7.35D-05 BMatP= 4.79D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.516D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=9.83D-04 MaxDP=6.70D-03 DE=-1.70D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.473998467399070E-01 Delta-E= -0.000417810949 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.473998467399070E-01 IErMin= 3 ErrMin= 3.13D-04 ErrMax= 3.13D-04 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 7.35D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 Coeff-Com: 0.241D+00-0.857D+00 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.240D+00-0.854D+00 0.161D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=1.73D-03 DE=-4.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.473714810841699E-01 Delta-E= -0.000028365656 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.473714810841699E-01 IErMin= 4 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 9.44D-08 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D+00 0.423D+00-0.864D+00 0.156D+01 Coeff: -0.117D+00 0.423D+00-0.864D+00 0.156D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=5.40D-05 MaxDP=3.59D-04 DE=-2.84D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.473706051984095E-01 Delta-E= -0.000000875886 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.473706051984095E-01 IErMin= 5 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 9.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-01-0.243D+00 0.505D+00-0.108D+01 0.175D+01 Coeff: 0.669D-01-0.243D+00 0.505D+00-0.108D+01 0.175D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=1.95D-04 DE=-8.76D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.473704202782557E-01 Delta-E= -0.000000184920 Rises=F Damp=F DIIS: error= 8.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.473704202782557E-01 IErMin= 6 ErrMin= 8.02D-06 ErrMax= 8.02D-06 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.213D-01 0.780D-01-0.166D+00 0.416D+00-0.124D+01 0.193D+01 Coeff: -0.213D-01 0.780D-01-0.166D+00 0.416D+00-0.124D+01 0.193D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.29D-04 DE=-1.85D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.473703720937664E-01 Delta-E= -0.000000048184 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.473703720937664E-01 IErMin= 7 ErrMin= 2.17D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.505D-03-0.719D-03-0.851D-02 0.189D+00-0.636D+00 Coeff-Com: 0.146D+01 Coeff: -0.197D-03 0.505D-03-0.719D-03-0.851D-02 0.189D+00-0.636D+00 Coeff: 0.146D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=3.13D-05 DE=-4.82D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.473703696273589E-01 Delta-E= -0.000000002466 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.473703696273589E-01 IErMin= 8 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 9.10D-12 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.772D-03-0.277D-02 0.579D-02-0.114D-01-0.135D-01 0.118D+00 Coeff-Com: -0.450D+00 0.135D+01 Coeff: 0.772D-03-0.277D-02 0.579D-02-0.114D-01-0.135D-01 0.118D+00 Coeff: -0.450D+00 0.135D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=5.28D-07 MaxDP=3.43D-06 DE=-2.47D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.473703695635663E-01 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.473703695635663E-01 IErMin= 9 ErrMin= 7.87D-08 ErrMax= 7.87D-08 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 9.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.297D-03 0.106D-02-0.224D-02 0.451D-02 0.364D-02-0.406D-01 Coeff-Com: 0.166D+00-0.634D+00 0.150D+01 Coeff: -0.297D-03 0.106D-02-0.224D-02 0.451D-02 0.364D-02-0.406D-01 Coeff: 0.166D+00-0.634D+00 0.150D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=5.20D-07 DE=-6.38D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.473703695595873E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.473703695595873E-01 IErMin=10 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 5.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.402D-03 0.849D-03-0.175D-02-0.114D-02 0.149D-01 Coeff-Com: -0.628D-01 0.244D+00-0.700D+00 0.151D+01 Coeff: 0.112D-03-0.402D-03 0.849D-03-0.175D-02-0.114D-02 0.149D-01 Coeff: -0.628D-01 0.244D+00-0.700D+00 0.151D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.05D-07 DE=-3.98D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.473703695594025E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.77D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.473703695594025E-01 IErMin=11 ErrMin= 5.77D-09 ErrMax= 5.77D-09 EMaxC= 1.00D-01 BMatC= 1.96D-15 BMatP= 2.87D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-04 0.787D-04-0.167D-03 0.358D-03 0.787D-04-0.247D-02 Coeff-Com: 0.111D-01-0.458D-01 0.153D+00-0.536D+00 0.142D+01 Coeff: -0.219D-04 0.787D-04-0.167D-03 0.358D-03 0.787D-04-0.247D-02 Coeff: 0.111D-01-0.458D-01 0.153D+00-0.536D+00 0.142D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=8.17D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.11D-09 MaxDP=8.17D-08 DE=-1.85D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.473703695594E-01 A.U. after 12 cycles Convg = 0.8111D-08 -V/T = 1.0010 KE=-4.957338853080D+01 PE=-1.688153128026D+02 EE= 9.881383444472D+01 Leave Link 502 at Thu May 7 12:07:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:07:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:07:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:07:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.18914977D-02 3.39021575D-02-8.77708188D-02 Cartesian Forces: Max 0.030784722 RMS 0.007560134 Leave Link 716 at Thu May 7 12:07:06 2009, MaxMem= 157286400 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: 0.047370369559 ONIOM: gridpoint 2 method: high system: model energy: -230.762763360347 ONIOM: gridpoint 3 method: low system: real energy: 0.002165094289 ONIOM: extrapolated energy = -230.807968635617 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-1.43246571D-02 1.28255118D-02-5.48017154D-02 ONIOM: Dipole moment (Debye): X= -0.0364 Y= 0.0326 Z= -0.1393 Tot= 0.1476 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:07:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-1.43246571D-02 1.28255118D-02-5.48017154D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007929837 0.015593450 -0.000636389 2 1 0.001508208 -0.008234311 0.001364886 3 1 -0.007857238 -0.001665623 -0.003248379 4 6 0.020350715 -0.005788952 0.002844848 5 1 -0.003380890 0.006626278 -0.000965488 6 1 -0.007395402 -0.002387074 -0.000370393 7 6 -0.007496990 -0.003371116 0.006362814 8 1 -0.001057352 -0.002497121 -0.007236826 9 1 -0.000153142 0.002688207 -0.004322400 10 6 0.015576884 0.010411334 -0.008474336 11 1 0.011619445 -0.005243823 0.009609074 12 1 -0.002139707 0.001740152 0.006810033 13 6 -0.000156768 -0.010842708 0.022268927 14 1 0.004154789 0.005224759 -0.002517174 15 1 -0.001152046 -0.002578782 -0.003035122 16 6 -0.013430408 -0.016924481 -0.007330685 17 1 0.001876012 0.004998076 -0.003945551 18 1 0.000725322 0.001091654 0.004862718 19 6 0.006505716 0.017351607 -0.004256952 20 1 -0.013164482 -0.003621888 -0.009282453 21 1 -0.000981057 -0.004568759 -0.002597613 22 6 -0.008663165 0.018681063 0.002152766 23 1 0.005479340 -0.009288835 -0.000082550 24 1 0.004516071 -0.000525960 -0.000814262 25 6 -0.019313273 -0.004557683 -0.012035118 26 1 0.002703869 0.000915041 0.006794996 27 1 0.006696049 0.001946635 0.001792893 28 6 0.001285030 -0.021090430 -0.012866608 29 1 0.001176022 0.000513365 0.004763380 30 1 -0.000279072 0.009258302 0.003402789 31 6 0.004920425 0.007384734 0.009322368 32 6 -0.003948414 0.001452657 0.002870223 33 6 -0.005294926 -0.003199203 -0.005319975 34 6 0.004322545 0.002815395 0.002435028 35 1 0.002293231 -0.000350114 -0.002569940 36 6 -0.000615129 -0.001174988 0.006827792 37 1 0.000869770 0.001217680 -0.002302095 38 6 -0.009701371 -0.002092321 0.002276140 39 1 0.001539179 -0.000577877 -0.001126793 40 1 0.000132373 0.000671660 -0.001424575 ------------------------------------------------------------------- Cartesian Forces: Max 0.022268927 RMS 0.007245234 Leave Link 716 at Thu May 7 12:07:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026214599 RMS 0.004726780 Search for a local minimum. Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47268D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.51D-02 DEPred=-4.63D-02 R= 9.75D-01 SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6221D+00 Trust test= 9.75D-01 RLast= 5.41D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00239 0.00246 0.00272 0.00393 Eigenvalues --- 0.00454 0.00567 0.01054 0.01456 0.01660 Eigenvalues --- 0.01789 0.01885 0.01944 0.01986 0.02272 Eigenvalues --- 0.02359 0.02429 0.02447 0.02885 0.02898 Eigenvalues --- 0.03131 0.03162 0.03339 0.03490 0.03903 Eigenvalues --- 0.04153 0.04656 0.04699 0.04708 0.04775 Eigenvalues --- 0.04874 0.04924 0.05104 0.05144 0.05478 Eigenvalues --- 0.05704 0.06579 0.07037 0.07848 0.08009 Eigenvalues --- 0.08025 0.08508 0.09228 0.09298 0.09323 Eigenvalues --- 0.09533 0.09609 0.10122 0.10335 0.10855 Eigenvalues --- 0.11903 0.12149 0.12538 0.12842 0.13085 Eigenvalues --- 0.13223 0.13903 0.15141 0.15939 0.15943 Eigenvalues --- 0.15973 0.15994 0.18011 0.20186 0.21861 Eigenvalues --- 0.21993 0.22177 0.22467 0.22735 0.23015 Eigenvalues --- 0.23655 0.24191 0.24809 0.25831 0.26714 Eigenvalues --- 0.26766 0.27104 0.27493 0.28040 0.28404 Eigenvalues --- 0.29277 0.30058 0.30580 0.35792 0.37056 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37412 0.39735 0.41213 0.41921 Eigenvalues --- 0.44189 0.47029 0.48305 0.507211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.96202419D-02 EMin= 2.30223904D-03 Quartic linear search produced a step of -0.01075. Iteration 1 RMS(Cart)= 0.08462337 RMS(Int)= 0.00209558 Iteration 2 RMS(Cart)= 0.00385893 RMS(Int)= 0.00041577 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00041574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10487 0.00603 -0.00041 0.01948 0.01907 2.12393 R2 2.10302 0.00591 -0.00038 0.01809 0.01770 2.12072 R3 2.91119 -0.00592 0.00097 -0.05113 -0.05010 2.86109 R4 2.80633 -0.00755 0.00079 -0.04346 -0.04240 2.76393 R5 2.09523 0.00593 -0.00036 0.01839 0.01803 2.11326 R6 2.10029 0.00587 -0.00036 0.01762 0.01725 2.11754 R7 2.92298 -0.00076 0.00161 -0.06756 -0.06582 2.85716 R8 2.10405 0.00576 -0.00039 0.01814 0.01775 2.12180 R9 2.10060 0.00461 -0.00037 0.01481 0.01444 2.11504 R10 2.84349 0.01098 0.00066 0.01666 0.01711 2.86060 R11 2.08856 0.01072 -0.00046 0.03568 0.03523 2.12378 R12 2.10536 0.00599 -0.00051 0.02346 0.02295 2.12831 R13 2.90254 -0.01508 0.00040 -0.06190 -0.06139 2.84115 R14 2.09671 0.00530 -0.00034 0.01595 0.01560 2.11232 R15 2.10029 0.00341 -0.00034 0.01061 0.01027 2.11056 R16 2.95929 -0.02621 0.00047 -0.11303 -0.11276 2.84653 R17 2.09971 0.00455 -0.00036 0.01426 0.01390 2.11361 R18 2.09955 0.00379 -0.00038 0.01309 0.01271 2.11226 R19 2.90072 -0.01786 0.00033 -0.07813 -0.07772 2.82300 R20 2.08332 0.00895 -0.00056 0.03693 0.03637 2.11969 R21 2.11191 0.00443 -0.00042 0.01492 0.01449 2.12640 R22 2.87429 0.00221 0.00100 -0.03584 -0.03502 2.83927 R23 2.10890 0.00791 -0.00045 0.02505 0.02459 2.13349 R24 2.10273 0.00445 -0.00038 0.01472 0.01434 2.11707 R25 2.89397 0.00022 0.00099 -0.03517 -0.03456 2.85941 R26 2.10509 0.00506 -0.00039 0.01612 0.01573 2.12082 R27 2.10513 0.00534 -0.00039 0.01696 0.01657 2.12170 R28 2.90319 -0.00676 0.00048 -0.03777 -0.03750 2.86569 R29 2.10350 0.00477 -0.00038 0.01539 0.01501 2.11851 R30 2.11658 0.00690 -0.00048 0.02245 0.02197 2.13855 R31 2.81633 -0.01227 0.00045 -0.04655 -0.04597 2.77037 R32 2.65864 -0.00316 0.00018 -0.01837 -0.01810 2.64054 R33 2.66097 0.00113 -0.00034 0.01476 0.01418 2.67515 R34 2.66062 -0.00679 0.00007 -0.01434 -0.01405 2.64656 R35 2.03048 0.00098 -0.00005 0.00320 0.00315 2.03364 R36 2.63181 -0.00440 -0.00017 -0.00670 -0.00688 2.62492 R37 2.03288 0.00037 -0.00004 0.00107 0.00103 2.03390 R38 2.65193 -0.00170 0.00009 -0.00047 -0.00025 2.65169 R39 2.03050 0.00078 -0.00004 0.00243 0.00239 2.03289 R40 2.66047 -0.00023 0.00007 -0.01392 -0.01362 2.64685 R41 2.03119 0.00065 -0.00006 0.00284 0.00278 2.03397 A1 1.91819 -0.00240 0.00002 -0.02186 -0.02137 1.89683 A2 1.83893 0.00234 -0.00044 0.04673 0.04642 1.88535 A3 1.92860 0.00060 0.00016 -0.01731 -0.01666 1.91194 A4 1.93633 0.00069 0.00044 -0.04064 -0.03977 1.89656 A5 1.85925 0.00430 -0.00041 0.04694 0.04603 1.90528 A6 1.98326 -0.00569 0.00024 -0.01682 -0.01661 1.96665 A7 1.87993 -0.00047 -0.00029 0.02375 0.02305 1.90298 A8 1.90469 -0.00408 -0.00015 -0.03226 -0.03245 1.87224 A9 2.00534 0.00846 0.00060 0.03351 0.03442 2.03976 A10 1.91814 -0.00038 0.00003 -0.02342 -0.02318 1.89495 A11 1.91949 -0.00300 0.00010 -0.02388 -0.02413 1.89536 A12 1.83548 -0.00079 -0.00029 0.01886 0.01835 1.85383 A13 1.88932 -0.00110 -0.00009 0.01712 0.01649 1.90581 A14 1.87909 -0.00430 -0.00021 -0.01706 -0.01771 1.86138 A15 1.95316 0.00929 0.00107 -0.00217 -0.00081 1.95236 A16 1.92147 -0.00050 0.00005 -0.02834 -0.02796 1.89351 A17 1.87479 -0.00136 -0.00034 0.03846 0.03735 1.91214 A18 1.94551 -0.00202 -0.00047 -0.00802 -0.00841 1.93710 A19 1.77021 0.00965 0.00031 0.07239 0.07173 1.84194 A20 1.89420 0.00156 -0.00024 0.02292 0.02286 1.91706 A21 2.11946 -0.00575 0.00074 -0.07901 -0.07780 2.04166 A22 1.95351 -0.00255 0.00018 -0.03508 -0.03589 1.91762 A23 1.88974 -0.00593 -0.00057 -0.01781 -0.01658 1.87316 A24 1.83806 0.00269 -0.00039 0.03221 0.03224 1.87030 A25 1.87484 0.00629 0.00034 0.03423 0.03427 1.90910 A26 1.94747 0.00371 0.00012 -0.00668 -0.00630 1.94117 A27 1.93147 -0.01489 -0.00108 -0.02767 -0.02904 1.90242 A28 1.90512 -0.00276 -0.00005 0.00169 0.00156 1.90669 A29 1.92010 0.00230 0.00044 -0.01496 -0.01386 1.90624 A30 1.88492 0.00539 0.00022 0.01306 0.01297 1.89790 A31 1.91703 0.00364 0.00036 0.00707 0.00867 1.92570 A32 1.87500 0.00391 0.00010 0.01821 0.01732 1.89231 A33 1.94138 -0.01347 -0.00068 -0.06297 -0.06438 1.87700 A34 1.90863 -0.00262 -0.00005 -0.00185 -0.00220 1.90643 A35 1.87097 0.00599 0.00018 0.05069 0.05103 1.92200 A36 1.95094 0.00261 0.00010 -0.01089 -0.01080 1.94013 A37 1.89303 -0.00334 -0.00034 -0.01862 -0.01819 1.87484 A38 1.84370 0.00261 -0.00035 0.02114 0.02078 1.86448 A39 2.15803 -0.00834 0.00026 -0.04353 -0.04270 2.11532 A40 1.93050 -0.00415 0.00007 -0.03896 -0.03930 1.89119 A41 1.77777 0.00992 0.00040 0.06353 0.06361 1.84139 A42 1.85663 0.00300 -0.00003 0.01144 0.01144 1.86807 A43 1.79851 0.00072 0.00021 0.00736 0.00728 1.80579 A44 1.91647 -0.00236 -0.00056 0.00498 0.00478 1.92125 A45 2.10267 0.00547 0.00063 0.01163 0.01111 2.11379 A46 1.92333 -0.00171 0.00008 -0.03255 -0.03238 1.89095 A47 1.83370 -0.00024 -0.00024 0.02813 0.02771 1.86141 A48 1.88197 -0.00210 -0.00011 -0.02197 -0.02157 1.86040 A49 1.82706 0.00235 0.00011 0.00710 0.00720 1.83426 A50 1.89420 -0.00567 -0.00019 -0.01067 -0.01059 1.88360 A51 2.08297 0.00930 0.00018 0.05055 0.04919 2.13217 A52 1.92332 -0.00116 0.00008 -0.03542 -0.03567 1.88765 A53 1.90895 -0.00555 -0.00032 -0.01058 -0.01132 1.89763 A54 1.82610 0.00011 0.00013 -0.00765 -0.00736 1.81874 A55 1.90536 0.00258 0.00031 -0.02811 -0.02751 1.87784 A56 1.80945 -0.00210 -0.00002 0.01818 0.01768 1.82713 A57 2.09271 -0.00117 -0.00041 0.01979 0.01865 2.11136 A58 1.91277 -0.00227 0.00010 -0.02722 -0.02706 1.88572 A59 1.91214 -0.00155 -0.00017 0.00007 0.00024 1.91237 A60 1.82162 0.00428 0.00023 0.01593 0.01565 1.83727 A61 2.22142 -0.00962 0.00022 -0.04203 -0.04179 2.17963 A62 1.99680 0.00774 -0.00050 0.04107 0.04014 2.03694 A63 2.05992 0.00161 0.00030 -0.00236 -0.00220 2.05772 A64 2.08843 0.00078 -0.00016 -0.00163 -0.00172 2.08671 A65 2.10151 -0.00010 0.00010 -0.00070 -0.00119 2.10032 A66 2.09146 -0.00085 0.00005 -0.00049 -0.00099 2.09047 A67 2.10492 -0.00248 -0.00026 0.00676 0.00654 2.11146 A68 2.08894 0.00161 0.00010 -0.00108 -0.00123 2.08771 A69 2.08627 0.00054 0.00014 -0.00806 -0.00818 2.07808 A70 2.10151 -0.00200 -0.00028 0.00456 0.00444 2.10595 A71 2.08760 -0.00005 0.00015 -0.00867 -0.00904 2.07856 A72 2.09122 0.00168 0.00012 0.00083 0.00040 2.09162 A73 2.09507 -0.00104 0.00003 -0.01133 -0.01101 2.08406 A74 2.08146 0.00065 -0.00009 0.01160 0.01080 2.09226 A75 2.10562 0.00025 0.00006 -0.00240 -0.00304 2.10259 A76 2.11472 -0.00265 -0.00005 -0.00193 -0.00240 2.11231 A77 2.10468 0.00034 -0.00007 -0.00596 -0.00749 2.09719 A78 2.06319 0.00218 0.00013 0.00555 0.00527 2.06846 D1 -3.10768 0.00038 -0.00017 0.00812 0.00766 -3.10002 D2 1.09376 0.00339 0.00004 0.04056 0.04051 1.13427 D3 -0.96209 0.00189 0.00014 0.01804 0.01877 -0.94332 D4 1.10040 0.00149 -0.00015 0.02801 0.02787 1.12827 D5 -0.98134 0.00450 0.00006 0.06046 0.06072 -0.92063 D6 -3.03720 0.00301 0.00016 0.03794 0.03898 -2.99822 D7 -0.99393 -0.00063 -0.00013 0.00847 0.00839 -0.98555 D8 -3.07568 0.00238 0.00008 0.04092 0.04124 -3.03445 D9 1.15165 0.00089 0.00018 0.01839 0.01950 1.17115 D10 -0.41561 0.00717 -0.00003 0.11566 0.11557 -0.30003 D11 2.68828 0.00299 0.00010 0.04148 0.04203 2.73031 D12 1.66737 0.00718 -0.00016 0.10784 0.10770 1.77507 D13 -1.51192 0.00301 -0.00003 0.03365 0.03415 -1.47778 D14 -2.47835 0.00751 0.00025 0.07923 0.07906 -2.39928 D15 0.62554 0.00334 0.00038 0.00504 0.00551 0.63106 D16 1.12395 0.00217 -0.00017 0.02263 0.02309 1.14704 D17 -3.08250 -0.00141 -0.00027 -0.01108 -0.01091 -3.09341 D18 -0.93879 -0.00094 -0.00033 -0.03418 -0.03370 -0.97249 D19 -3.03500 0.00528 -0.00004 0.05936 0.05944 -2.97556 D20 -0.95826 0.00171 -0.00014 0.02565 0.02544 -0.93282 D21 1.18545 0.00217 -0.00020 0.00255 0.00265 1.18810 D22 -0.97060 0.00288 -0.00012 0.03031 0.03018 -0.94042 D23 1.10614 -0.00069 -0.00022 -0.00340 -0.00382 1.10232 D24 -3.03334 -0.00023 -0.00028 -0.02651 -0.02661 -3.05995 D25 1.02309 0.00465 0.00016 0.07290 0.07425 1.09734 D26 -1.03650 0.00220 -0.00009 0.06796 0.06767 -0.96883 D27 3.11572 0.00144 0.00012 0.06283 0.06258 -3.10488 D28 -1.04828 0.00148 -0.00013 0.02898 0.02975 -1.01853 D29 -3.10787 -0.00097 -0.00037 0.02405 0.02316 -3.08470 D30 1.04436 -0.00172 -0.00016 0.01891 0.01807 1.06243 D31 3.12861 0.00418 0.00028 0.04389 0.04539 -3.10918 D32 1.06903 0.00173 0.00003 0.03896 0.03881 1.10783 D33 -1.06194 0.00097 0.00024 0.03382 0.03372 -1.02822 D34 1.22288 0.00139 -0.00021 0.02416 0.02390 1.24678 D35 -0.86455 -0.00138 -0.00045 0.00433 0.00366 -0.86089 D36 -2.96394 -0.00058 -0.00010 0.01102 0.01069 -2.95325 D37 -3.02682 0.00554 0.00021 0.05368 0.05460 -2.97222 D38 1.16894 0.00276 -0.00003 0.03384 0.03436 1.20329 D39 -0.93046 0.00357 0.00032 0.04054 0.04139 -0.88907 D40 -0.93454 0.00100 -0.00004 0.02103 0.02124 -0.91330 D41 -3.02196 -0.00177 -0.00028 0.00119 0.00100 -3.02096 D42 1.16183 -0.00097 0.00007 0.00789 0.00803 1.16986 D43 -3.13915 0.00126 -0.00049 0.02057 0.02013 -3.11902 D44 -1.06476 0.00243 -0.00028 0.03294 0.03283 -1.03193 D45 1.07553 -0.00011 -0.00050 -0.00764 -0.00803 1.06751 D46 -1.07008 0.00125 -0.00048 0.03632 0.03599 -1.03409 D47 1.00431 0.00242 -0.00027 0.04869 0.04870 1.05300 D48 -3.13858 -0.00012 -0.00049 0.00811 0.00784 -3.13075 D49 1.00768 0.00245 -0.00013 0.03758 0.03756 1.04524 D50 3.08207 0.00362 0.00008 0.04996 0.05026 3.13233 D51 -1.06082 0.00107 -0.00014 0.00937 0.00940 -1.05142 D52 -1.04274 0.00672 0.00028 0.08914 0.08914 -0.95360 D53 1.02734 0.00160 0.00003 0.04560 0.04516 1.07250 D54 -3.11700 0.00207 -0.00016 0.04937 0.04863 -3.06837 D55 -3.13873 0.00636 0.00014 0.08536 0.08613 -3.05260 D56 -1.06865 0.00124 -0.00011 0.04182 0.04215 -1.02650 D57 1.07019 0.00171 -0.00030 0.04559 0.04562 1.11581 D58 1.05316 0.00422 0.00002 0.06167 0.06215 1.11531 D59 3.12324 -0.00090 -0.00023 0.01814 0.01817 3.14141 D60 -1.02110 -0.00043 -0.00042 0.02191 0.02164 -0.99946 D61 3.05350 0.00230 0.00035 0.03142 0.03155 3.08505 D62 -1.18071 -0.00035 0.00030 -0.00001 0.00015 -1.18055 D63 1.02054 -0.00096 0.00011 -0.01683 -0.01679 1.00375 D64 0.92591 0.00332 0.00026 0.02765 0.02832 0.95423 D65 2.97489 0.00067 0.00021 -0.00378 -0.00308 2.97181 D66 -1.10706 0.00006 0.00002 -0.02060 -0.02002 -1.12708 D67 -1.09669 0.00254 0.00002 0.03930 0.03917 -1.05752 D68 0.95229 -0.00012 -0.00003 0.00786 0.00777 0.96006 D69 -3.12966 -0.00073 -0.00022 -0.00896 -0.00917 -3.13883 D70 2.62860 0.00295 0.00086 0.02096 0.02200 2.65060 D71 -1.60099 0.00015 0.00092 -0.02133 -0.02028 -1.62127 D72 0.48648 0.00210 0.00106 -0.00493 -0.00400 0.48248 D73 0.61373 -0.00096 0.00039 -0.01724 -0.01682 0.59691 D74 2.66732 -0.00376 0.00045 -0.05952 -0.05910 2.60822 D75 -1.52839 -0.00180 0.00059 -0.04313 -0.04282 -1.57121 D76 -1.43750 0.00213 0.00046 0.01643 0.01703 -1.42047 D77 0.61609 -0.00067 0.00053 -0.02585 -0.02525 0.59085 D78 2.70357 0.00128 0.00067 -0.00946 -0.00897 2.69460 D79 2.72066 0.00426 0.00038 0.01793 0.01816 2.73882 D80 -1.52500 0.00174 0.00063 -0.01663 -0.01620 -1.54120 D81 0.49538 0.00498 0.00068 0.02830 0.02896 0.52434 D82 0.61938 -0.00104 0.00037 -0.01995 -0.01944 0.59995 D83 2.65691 -0.00357 0.00061 -0.05451 -0.05380 2.60311 D84 -1.60590 -0.00033 0.00067 -0.00959 -0.00864 -1.61454 D85 -1.44075 0.00293 0.00036 0.03052 0.03073 -1.41002 D86 0.59678 0.00041 0.00060 -0.00404 -0.00363 0.59314 D87 2.61716 0.00365 0.00066 0.04088 0.04152 2.65868 D88 0.51591 0.00434 0.00030 0.01364 0.01388 0.52979 D89 -2.51484 0.00708 0.00009 0.04939 0.04947 -2.46537 D90 -1.70626 0.00316 0.00037 0.03692 0.03729 -1.66896 D91 1.54618 0.00590 0.00017 0.07267 0.07288 1.61906 D92 2.52994 0.00424 0.00022 0.06002 0.06033 2.59027 D93 -0.50081 0.00698 0.00001 0.09577 0.09592 -0.40489 D94 -2.77568 0.00382 0.00032 0.02783 0.02739 -2.74830 D95 0.30178 0.00067 0.00031 -0.02290 -0.02312 0.27866 D96 0.25155 0.00130 0.00049 -0.00679 -0.00627 0.24527 D97 -2.95417 -0.00185 0.00049 -0.05751 -0.05678 -3.01096 D98 2.77878 -0.00571 -0.00043 -0.02361 -0.02473 2.75406 D99 -0.27834 -0.00114 -0.00023 0.00952 0.00877 -0.26957 D100 -0.26293 -0.00242 -0.00062 0.01166 0.01125 -0.25168 D101 2.96313 0.00215 -0.00041 0.04479 0.04474 3.00787 D102 -0.00272 0.00178 0.00013 -0.00089 -0.00091 -0.00363 D103 3.05762 -0.00337 -0.00010 -0.04734 -0.04722 3.01040 D104 -3.08056 0.00488 0.00014 0.04954 0.04931 -3.03124 D105 -0.02022 -0.00027 -0.00010 0.00310 0.00301 -0.01721 D106 0.02243 0.00094 0.00014 -0.01184 -0.01183 0.01060 D107 -3.07074 0.00427 0.00021 0.03831 0.03856 -3.03218 D108 3.07969 -0.00357 -0.00007 -0.04459 -0.04482 3.03487 D109 -0.01349 -0.00024 0.00000 0.00556 0.00558 -0.00791 D110 2.86694 -0.00762 -0.00042 -0.07399 -0.07424 2.79270 D111 -0.23783 -0.00351 -0.00055 -0.00129 -0.00161 -0.23943 D112 -0.19323 -0.00237 -0.00020 -0.02701 -0.02715 -0.22038 D113 2.98519 0.00174 -0.00032 0.04570 0.04548 3.03067 D114 -2.87691 0.00618 0.00033 0.07737 0.07744 -2.79947 D115 0.22807 0.00203 0.00046 0.00519 0.00557 0.23364 D116 0.21559 0.00282 0.00026 0.02690 0.02713 0.24272 D117 -2.96261 -0.00133 0.00038 -0.04528 -0.04474 -3.00736 Item Value Threshold Converged? Maximum Force 0.026215 0.000450 NO RMS Force 0.004727 0.000300 NO Maximum Displacement 0.351760 0.001800 NO RMS Displacement 0.084786 0.001200 NO Predicted change in Energy=-1.923891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:07:06 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.081311 1.151599 1.451345 2 1 0 0.367895 0.263858 0.928501 3 1 0 -1.107011 0.874728 1.812870 4 6 0 -0.209465 2.273686 0.442999 5 1 0 -0.614938 3.180705 0.956297 6 1 0 -0.947924 1.941992 -0.331793 7 6 0 1.043495 2.664189 -0.307715 8 1 0 1.361512 1.810741 -0.964364 9 1 0 0.769246 3.531111 -0.960334 10 6 0 2.172985 3.028827 0.631846 11 1 0 2.395181 2.092869 1.212938 12 1 0 1.838759 3.844434 1.332932 13 6 0 3.461804 3.483219 0.005035 14 1 0 3.322203 4.501932 -0.433359 15 1 0 3.791512 2.779332 -0.796973 16 6 0 4.529259 3.542070 1.066199 17 1 0 5.493701 3.900813 0.627860 18 1 0 4.198335 4.254993 1.860940 19 6 0 4.695636 2.162486 1.614565 20 1 0 3.685843 1.812436 1.955112 21 1 0 5.027229 1.510023 0.759864 22 6 0 5.624237 1.888374 2.763477 23 1 0 5.472766 0.788290 2.967202 24 1 0 6.686840 2.044922 2.444969 25 6 0 5.460709 2.601177 4.088146 26 1 0 5.870979 1.891396 4.854580 27 1 0 6.113710 3.514361 4.072035 28 6 0 4.116679 3.113181 4.568853 29 1 0 4.166439 3.198960 5.685524 30 1 0 4.037508 4.157550 4.140250 31 6 0 2.871750 2.442084 4.182874 32 6 0 2.749397 1.075513 3.918289 33 6 0 1.762742 3.274074 3.896706 34 6 0 1.689992 0.617497 3.125014 35 1 0 3.518470 0.390444 4.230242 36 6 0 0.713664 2.820625 3.107227 37 1 0 1.778937 4.305880 4.202521 38 6 0 0.749863 1.516219 2.598265 39 1 0 1.669902 -0.415305 2.824715 40 1 0 -0.070786 3.498102 2.817131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123938 0.000000 3 H 1.122238 1.824999 0.000000 4 C 1.514022 2.146733 2.153884 0.000000 5 H 2.155714 3.078105 2.508662 1.118288 0.000000 6 H 2.134319 2.477065 2.400821 1.120555 1.817818 7 C 2.578257 2.783209 3.510517 1.511944 2.148235 8 H 2.889958 2.638761 3.831809 2.159388 3.077677 9 H 3.493096 3.795224 4.274035 2.123285 2.390026 10 C 3.045885 3.315329 4.097967 2.506386 2.810845 11 H 2.660046 2.745191 3.756213 2.722073 3.210930 12 H 3.309389 3.891983 4.210351 2.730285 2.569634 13 C 4.481287 4.559534 5.562964 3.890116 4.197171 14 H 5.134272 5.342646 6.149804 4.266822 4.379254 15 H 4.764789 4.585414 5.868077 4.219127 4.759397 16 C 5.207691 5.299300 6.280109 4.944965 5.158045 17 H 6.270333 6.292194 7.357367 5.933618 6.159700 18 H 5.302283 5.609891 6.290883 5.036352 5.013988 19 C 4.885464 4.775438 5.947130 5.044299 5.447227 20 H 3.857712 3.802736 4.885794 4.203886 4.622392 21 H 5.167571 4.826049 6.256303 5.301561 5.887598 22 C 5.900662 5.799596 6.873197 6.290085 6.622940 23 H 5.768673 5.521869 6.680825 6.392633 6.843065 24 H 6.898782 6.738021 7.906518 7.184654 7.538045 25 C 6.306186 6.432975 7.161875 6.748720 6.859870 26 H 6.896308 6.953194 7.679711 7.521967 7.676331 27 H 7.129443 7.311769 8.013134 7.395386 7.422524 28 C 5.584782 5.951822 6.316095 6.036799 5.953430 29 H 6.337456 6.758182 6.943254 6.891207 6.725139 30 H 5.764601 6.240371 6.531439 5.937625 5.721629 31 C 4.224592 4.648107 4.889178 4.848598 4.807635 32 C 3.755598 3.907579 4.398294 4.718912 4.952170 33 C 3.726289 4.451656 4.281906 4.101033 3.782604 34 C 2.494785 2.587986 3.100181 3.680231 4.072601 35 H 4.610862 4.565483 5.241497 5.638023 5.965680 36 C 2.481850 3.376901 2.962555 2.872180 2.553692 37 H 4.580283 5.389637 5.080545 4.713551 4.187438 38 C 1.462609 2.121891 2.115736 2.477749 2.707261 39 H 2.721779 2.398356 3.224789 4.054042 4.652179 40 H 2.715062 3.770902 2.994060 2.674870 1.964573 6 7 8 9 10 6 H 0.000000 7 C 2.118465 0.000000 8 H 2.398096 1.122807 0.000000 9 H 2.422610 1.119231 1.819469 0.000000 10 C 3.442366 1.513765 2.165666 2.181240 0.000000 11 H 3.685825 2.113256 2.426666 3.071696 1.123858 12 H 3.762472 2.171899 3.105035 2.549725 1.126251 13 C 4.683432 2.572323 2.854495 2.860786 1.503469 14 H 4.979718 2.930119 3.371763 2.781687 2.150675 15 H 4.835264 2.793605 2.621276 3.118645 2.173339 16 C 5.874875 3.848229 4.141896 4.271375 2.450328 17 H 6.800915 4.712630 4.896791 4.997951 3.433298 18 H 6.053266 4.145690 4.690872 4.499138 2.667621 19 C 5.973834 4.157524 4.229773 4.890785 2.842543 20 H 5.168995 3.581602 3.731737 4.467684 2.349336 21 H 6.089397 4.282751 4.062126 5.017399 3.235717 22 C 7.264769 5.569319 5.663360 6.335321 4.213743 23 H 7.310243 5.819152 5.779708 6.713546 4.621953 24 H 8.124692 6.309367 6.327520 6.987329 4.962900 25 C 7.812871 6.232122 6.554087 6.954261 4.789365 26 H 8.567289 7.109930 7.362194 7.907563 5.727162 27 H 8.469517 6.753673 7.130991 7.340866 5.253567 28 C 7.144103 5.781607 6.316944 6.477027 4.391479 29 H 7.996548 6.779209 7.349542 7.471189 5.435298 30 H 7.054246 5.565846 6.222986 6.090149 4.130298 31 C 5.934830 4.853580 5.401247 5.662074 3.666379 32 C 5.699488 4.826294 5.129044 5.809641 3.866315 33 C 5.196379 4.308879 5.092380 4.964266 3.299660 34 C 4.545591 4.048523 4.272557 5.101665 3.501954 35 H 6.570245 5.646988 5.801175 6.660638 4.660455 36 C 3.919148 3.434398 4.244694 4.129519 2.881054 37 H 5.795148 4.855745 5.752970 5.317407 3.812592 38 C 3.413064 3.138276 3.626732 4.089474 2.860081 39 H 4.730053 4.437092 4.405395 5.541838 4.113856 40 H 3.620300 3.420774 4.381594 3.869882 3.167048 11 12 13 14 15 11 H 0.000000 12 H 1.841734 0.000000 13 C 2.128330 2.127924 0.000000 14 H 3.061576 2.398477 1.117790 0.000000 15 H 2.541793 3.079640 1.116862 1.822037 0.000000 16 C 2.583796 2.720544 1.506317 2.151045 2.144166 17 H 3.634805 3.722755 2.165849 2.490570 2.487030 18 H 2.888954 2.452540 2.140677 2.468278 3.067179 19 C 2.336288 3.327163 2.420179 3.399018 2.648293 20 H 1.515016 2.815642 2.577694 3.615303 2.918909 21 H 2.733616 3.993021 2.629415 3.644505 2.358364 22 C 3.587867 4.494716 3.850799 4.727559 4.102377 23 H 3.775036 5.021639 4.481188 5.475389 4.578196 24 H 4.465259 5.289495 4.292183 5.063838 4.408228 25 C 4.233516 4.717564 4.630919 5.350709 5.165496 26 H 5.038186 5.698698 5.644121 6.424442 6.087090 27 H 4.901279 5.087912 4.855313 5.391325 5.444274 28 C 3.907270 4.024281 4.625389 5.251852 5.386027 29 H 4.936073 4.977930 5.731079 6.312780 6.506875 30 H 3.940724 3.579605 4.229203 4.641999 5.131878 31 C 3.028133 3.340033 4.345856 5.074986 5.075290 32 C 2.911943 3.896185 4.649530 5.568240 5.120811 33 C 2.999640 2.627552 4.251548 4.763299 5.137247 34 C 2.515959 3.694159 4.591944 5.514977 4.946908 35 H 3.641998 4.811016 5.236491 6.220292 5.572632 36 C 2.635424 2.337123 4.197011 4.708186 4.971683 37 H 3.770250 2.907070 4.596488 4.889938 5.601406 38 C 2.226820 2.864847 4.236574 4.972138 4.730193 39 H 3.068353 4.516559 5.134199 6.125713 5.274804 40 H 3.260232 2.443185 4.515229 4.804761 5.338138 16 17 18 19 20 16 C 0.000000 17 H 1.118475 0.000000 18 H 1.117759 1.823158 0.000000 19 C 1.493867 2.152272 2.164855 0.000000 20 H 2.119705 3.064517 2.497519 1.121690 0.000000 21 H 2.114481 2.439446 3.071530 1.125245 1.821919 22 C 2.610448 2.937313 2.906657 1.502477 2.101569 23 H 3.476683 3.893682 3.855648 2.078935 2.294841 24 H 2.966078 2.858286 3.379077 2.160622 3.049589 25 C 3.299249 3.696446 3.047809 2.626097 2.884804 26 H 4.344740 4.695237 4.164877 3.457255 3.631524 27 H 3.397986 3.520809 3.017638 3.142875 3.643138 28 C 3.552852 4.248291 2.939931 3.157028 2.951135 29 H 4.646238 5.275811 3.967828 4.234032 4.008664 30 H 3.173394 3.810944 2.287054 3.285194 3.224602 31 C 3.697427 4.651950 3.230765 3.162427 2.454002 32 C 4.169680 5.132294 4.054775 3.205698 2.296530 33 C 3.967015 4.999821 3.322448 3.878874 3.099111 34 C 4.566539 5.611073 4.595764 3.701667 2.603837 35 H 4.578822 5.403830 4.583727 3.371590 2.688176 36 C 4.386917 5.492069 3.969078 4.303172 3.343301 37 H 4.240778 5.171243 3.367355 4.449583 3.860621 38 C 4.553584 5.663284 4.465030 4.117578 3.020160 39 H 5.189327 6.170614 5.397548 4.155061 3.127788 40 H 4.922205 5.993213 4.439885 5.093997 4.206757 21 22 23 24 25 21 H 0.000000 22 C 2.124626 0.000000 23 H 2.364687 1.128996 0.000000 24 H 2.424873 1.120304 1.823686 0.000000 25 C 3.529303 1.513134 2.131483 2.124346 0.000000 26 H 4.198102 2.105612 2.222073 2.548612 1.122288 27 H 4.020982 2.143768 3.010470 2.266070 1.122754 28 C 4.231739 2.651842 3.131992 3.501113 1.516458 29 H 5.277839 3.518688 3.860970 4.264436 2.141050 30 H 4.406355 3.092309 3.845507 3.788950 2.109625 31 C 4.151123 3.146024 3.313333 4.211053 2.595572 32 C 3.918286 3.202973 2.898931 4.314381 3.115720 33 C 4.858861 4.256233 4.561510 5.278740 3.763562 34 C 4.186608 4.150195 3.789914 5.241039 4.368170 35 H 3.946306 2.971439 2.360683 3.995381 2.946154 36 C 5.082778 5.010089 5.176780 6.059632 4.852298 37 H 5.497281 4.764611 5.248221 5.682291 4.058884 38 C 4.655707 4.891351 4.792891 5.962443 5.058552 39 H 4.386586 4.576839 3.991330 5.600589 5.006559 40 H 5.845901 5.918394 6.172241 6.922120 5.746076 26 27 28 29 30 26 H 0.000000 27 H 1.818050 0.000000 28 C 2.156841 2.096642 0.000000 29 H 2.303399 2.548467 1.121065 0.000000 30 H 3.001223 2.174618 1.131670 1.823017 0.000000 31 C 3.122470 3.416485 1.466015 2.122979 2.074520 32 C 3.359550 4.158151 2.538657 3.104859 3.347753 33 C 4.439249 4.361124 2.453301 2.997211 2.452428 34 C 4.700517 5.371960 3.768543 4.399199 4.367323 35 H 2.859538 4.064377 2.808168 3.228850 3.803760 36 C 5.524003 5.529252 3.715165 4.325785 3.728598 37 H 4.795802 4.408377 2.649862 3.020718 2.264292 38 C 5.608702 5.910620 4.215323 4.902629 4.490318 39 H 5.204831 6.061808 4.634538 5.242121 5.314809 40 H 6.483615 6.310550 4.555387 5.125548 4.366187 31 32 33 34 35 31 C 0.000000 32 C 1.397316 0.000000 33 C 1.415626 2.409901 0.000000 34 C 2.417589 1.400501 2.767345 0.000000 35 H 2.151678 1.076154 3.392514 2.148583 0.000000 36 C 2.440829 2.801330 1.389050 2.409836 3.877355 37 H 2.160639 3.384944 1.076294 3.843579 4.284552 38 C 2.805461 2.436149 2.408719 1.403213 3.405275 39 H 3.384333 2.140970 3.843085 1.075762 2.458035 40 H 3.411589 3.877489 2.139508 3.390135 4.953501 36 37 38 39 40 36 C 0.000000 37 H 2.130836 0.000000 38 C 1.400653 3.378586 0.000000 39 H 3.386067 4.919332 2.151403 0.000000 40 H 1.076332 2.448119 2.156207 4.283083 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): 0.7877249 0.4766583 0.3632892 Leave Link 202 at Thu May 7 12:07:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:07:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 568.116020554 ECS= 6.690266244 EG= 0.704884819 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 575.511171618 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 662.9510231267 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:07:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:07:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:07:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:07:08 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.176838349057107E-01 DIIS: error= 9.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.176838349057107E-01 IErMin= 1 ErrMin= 9.65D-03 ErrMax= 9.65D-03 EMaxC= 1.00D-01 BMatC= 5.47D-03 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.04D-01 WtEn= 9.65D-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=1.49D-03 MaxDP=1.73D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.352097289010089E-03 Delta-E= -0.018035932195 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.352097289010089E-03 IErMin= 2 ErrMin= 3.95D-03 ErrMax= 3.95D-03 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 5.47D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 Coeff-Com: -0.485D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.466D+00 0.147D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=9.02D-04 MaxDP=1.12D-02 DE=-1.80D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.375668053175104E-02 Delta-E= -0.003404583243 Rises=F Damp=F DIIS: error= 6.04D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.375668053175104E-02 IErMin= 3 ErrMin= 6.04D-04 ErrMax= 6.04D-04 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 7.24D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.04D-03 Coeff-Com: 0.165D+00-0.622D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.164D+00-0.618D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.06D-04 MaxDP=2.34D-03 DE=-3.40D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.388690665943159E-02 Delta-E= -0.000130226128 Rises=F Damp=F DIIS: error= 8.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.388690665943159E-02 IErMin= 4 ErrMin= 8.96D-05 ErrMax= 8.96D-05 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 2.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-01 0.265D+00-0.703D+00 0.151D+01 Coeff: -0.682D-01 0.265D+00-0.703D+00 0.151D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=4.67D-04 DE=-1.30D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.389086541554207E-02 Delta-E= -0.000003958756 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.389086541554207E-02 IErMin= 5 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 5.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-01-0.749D-01 0.209D+00-0.604D+00 0.145D+01 Coeff: 0.191D-01-0.749D-01 0.209D+00-0.604D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=1.33D-04 DE=-3.96D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.389111061622316E-02 Delta-E= -0.000000245201 Rises=F Damp=F DIIS: error= 6.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.389111061622316E-02 IErMin= 6 ErrMin= 6.03D-06 ErrMax= 6.03D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-03 0.317D-02-0.110D-01 0.651D-01-0.386D+00 0.133D+01 Coeff: -0.772D-03 0.317D-02-0.110D-01 0.651D-01-0.386D+00 0.133D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=5.22D-05 DE=-2.45D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.389113225128312E-02 Delta-E= -0.000000021635 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.389113225128312E-02 IErMin= 7 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.463D-02-0.121D-01 0.223D-01 0.407D-01-0.589D+00 Coeff-Com: 0.154D+01 Coeff: -0.119D-02 0.463D-02-0.121D-01 0.223D-01 0.407D-01-0.589D+00 Coeff: 0.154D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=3.07D-05 DE=-2.16D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.389113753669790E-02 Delta-E= -0.000000005285 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.389113753669790E-02 IErMin= 8 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-03-0.255D-02 0.695D-02-0.182D-01 0.321D-01 0.103D+00 Coeff-Com: -0.852D+00 0.173D+01 Coeff: 0.655D-03-0.255D-02 0.695D-02-0.182D-01 0.321D-01 0.103D+00 Coeff: -0.852D+00 0.173D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=9.81D-07 MaxDP=2.02D-05 DE=-5.29D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.389113909454863E-02 Delta-E= -0.000000001558 Rises=F Damp=F DIIS: error= 5.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.389113909454863E-02 IErMin= 9 ErrMin= 5.44D-07 ErrMax= 5.44D-07 EMaxC= 1.00D-01 BMatC= 2.04D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-04-0.192D-03 0.529D-03-0.141D-02 0.187D-02 0.174D-01 Coeff-Com: 0.103D-02-0.471D+00 0.145D+01 Coeff: 0.481D-04-0.192D-03 0.529D-03-0.141D-02 0.187D-02 0.174D-01 Coeff: 0.103D-02-0.471D+00 0.145D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=9.12D-06 DE=-1.56D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.389113934477336E-02 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.389113934477336E-02 IErMin=10 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 2.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-05-0.128D-04 0.228D-04 0.106D-03-0.149D-02 0.283D-02 Coeff-Com: 0.251D-01-0.525D-01-0.243D+00 0.127D+01 Coeff: 0.289D-05-0.128D-04 0.228D-04 0.106D-03-0.149D-02 0.283D-02 Coeff: 0.251D-01-0.525D-01-0.243D+00 0.127D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.43D-06 DE=-2.50D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.389113936307695E-02 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.389113936307695E-02 IErMin=11 ErrMin= 3.73D-08 ErrMax= 3.73D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 2.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-05-0.551D-05 0.147D-04-0.772D-04 0.505D-03-0.190D-02 Coeff-Com: -0.245D-03 0.144D-01-0.162D-02-0.268D+00 0.126D+01 Coeff: 0.160D-05-0.551D-05 0.147D-04-0.772D-04 0.505D-03-0.190D-02 Coeff: -0.245D-03 0.144D-01-0.162D-02-0.268D+00 0.126D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.94D-07 DE=-1.83D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.389113936444119E-02 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.389113936444119E-02 IErMin=12 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-06-0.124D-05 0.306D-05 0.335D-05-0.701D-04 0.137D-03 Coeff-Com: 0.108D-02-0.425D-02 0.106D-03 0.588D-01-0.411D+00 0.136D+01 Coeff: 0.283D-06-0.124D-05 0.306D-05 0.335D-05-0.701D-04 0.137D-03 Coeff: 0.108D-02-0.425D-02 0.106D-03 0.588D-01-0.411D+00 0.136D+01 Gap= 0.338 Goal= None Shift= 0.000 RMSDP=6.35D-09 MaxDP=8.59D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.35D-09 MaxDP=8.59D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.389113936444E-02 A.U. after 13 cycles Convg = 0.6346D-08 -V/T = 1.0000 KE=-1.439713533780D+02 PE=-1.122330027189D+03 EE= 6.033464663009D+02 Leave Link 502 at Thu May 7 12:07:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:07:08 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:07:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:07:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.15081898D-02 3.34575235D-02-1.24790198D-01 Cartesian Forces: Max 0.021852405 RMS 0.006922122 Leave Link 716 at Thu May 7 12:07:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:07:09 2009, MaxMem= 157286400 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 203.3816544992 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:07:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.473D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:07:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:07:09 2009, MaxMem= 157286400 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= -231.073874210294 Leave Link 401 at Thu May 7 12:07:10 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:07:14 2009, MaxMem= 157286400 cpu: 3.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000455 CU -0.000664 UV -0.000426 TOTAL -230.761421 ITN= 1 MaxIt= 64 E= -230.7598757126 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7616700707 DE=-1.79D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7620493016 DE=-3.79D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7621259850 DE=-7.67D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7621715162 DE=-4.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7621844131 DE=-1.29D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7621879677 DE=-3.55D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7621892448 DE=-1.28D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7621897625 DE=-5.18D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7621899942 DE=-2.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7621901083 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7621901694 DE=-6.11D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7621902043 DE=-3.49D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7621902251 DE=-2.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7621902379 DE=-1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7621902459 DE=-7.99D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7621902509 ( 1) 0.9361186 ( 3)-0.1597985 ( 69)-0.1483789 ( 28) 0.1394308 ( 24)-0.1182138 ( 21)-0.1138450 ( 64)-0.1133434 ( 101)-0.0424137 ( 29)-0.0410275 ( 60)-0.0400618 ( 26) 0.0348511 ( 31)-0.0347387 ( 110) 0.0346152 ( 14)-0.0330913 ( 11)-0.0323427 ( 40)-0.0319608 ( 78)-0.0312400 ( 105) 0.0275565 ( 154)-0.0264810 ( 98) 0.0149424 ( 171) 0.0146573 ( 150)-0.0128736 ( 57)-0.0120333 ( 74)-0.0117555 ( 157) 0.0108261 ( 116) 0.0102727 ( 153) 0.0101378 ( 32) 0.0099785 ( 135) 0.0096961 ( 93)-0.0096617 ( 112) 0.0095881 ( 126) 0.0093611 ( 158) 0.0088028 ( 67) 0.0080189 ( 70)-0.0074535 ( 113)-0.0073544 ( 146) 0.0071531 ( 114) 0.0066095 ( 122)-0.0061739 ( 23)-0.0059610 ( 54) 0.0058078 ( 96)-0.0057430 ( 55) 0.0056366 ( 87)-0.0056066 ( 84)-0.0055965 ( 51) 0.0054750 ( 66)-0.0053835 ( 139)-0.0051550 ( 175)-0.0051136 ( 61)-0.0050842 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195737D+01 2 -0.128258D-06 0.189667D+01 3 -0.152938D-06 -0.545798D-06 0.188944D+01 4 -0.146905D-06 -0.769051D-06 -0.168508D-06 0.111814D+00 5 -0.110539D-07 -0.156568D-06 -0.450972D-07 0.147996D-06 0.402054D-01 6 0.143683D-06 -0.101604D-06 -0.606046D-06 -0.571076D-06 -0.153090D-06 6 6 0.104508D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:07:52 2009, MaxMem= 157286400 cpu: 37.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:07:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 435314 TIMES. Leave Link 702 at Thu May 7 12:07:55 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 878191 KCalc= 0 KAssym= 607718 1 0 178344 412254 46266 765 2 0 72912 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99360 175734 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:08:03 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.44703118D-02 4.11421445D-02-1.28933539D-01 Cartesian Forces: Max 0.029898571 RMS 0.004599362 Leave Link 716 at Thu May 7 12:08:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:08:03 2009, MaxMem= 157286400 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= 86.008300915 ECS= 2.335520521 EG= 0.203417333 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.547238769 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 119.8316606040 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:08:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:08:04 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:08:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:08:04 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.516396698108679E-01 DIIS: error= 3.49D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.516396698108679E-01 IErMin= 1 ErrMin= 3.49D-03 ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 5.08D-04 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-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=1.52D-03 MaxDP=8.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.496583771967067E-01 Delta-E= -0.001981292614 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.496583771967067E-01 IErMin= 2 ErrMin= 1.57D-03 ErrMax= 1.57D-03 EMaxC= 1.00D-01 BMatC= 8.81D-05 BMatP= 5.08D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: -0.604D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=6.72D-03 DE=-1.98D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.491380269958057E-01 Delta-E= -0.000520350201 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.491380269958057E-01 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 8.81D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.270D+00-0.834D+00 0.156D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.831D+00 0.156D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=3.01D-04 MaxDP=1.81D-03 DE=-5.20D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.491113993791288E-01 Delta-E= -0.000026627617 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.491113993791288E-01 IErMin= 4 ErrMin= 4.19D-05 ErrMax= 4.19D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 3.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D+00 0.422D+00-0.921D+00 0.163D+01 Coeff: -0.133D+00 0.422D+00-0.921D+00 0.163D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=6.70D-05 MaxDP=3.25D-04 DE=-2.66D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.491102169797557E-01 Delta-E= -0.000001182399 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.491102169797557E-01 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-01-0.103D+00 0.232D+00-0.506D+00 0.134D+01 Coeff: 0.322D-01-0.103D+00 0.232D+00-0.506D+00 0.134D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=7.53D-05 DE=-1.18D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.491101673895997E-01 Delta-E= -0.000000049590 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.491101673895997E-01 IErMin= 6 ErrMin= 4.47D-06 ErrMax= 4.47D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.196D-01-0.468D-01 0.140D+00-0.792D+00 0.168D+01 Coeff: -0.613D-02 0.196D-01-0.468D-01 0.140D+00-0.792D+00 0.168D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=7.59D-06 MaxDP=5.28D-05 DE=-4.96D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.491101529982956E-01 Delta-E= -0.000000014391 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.491101529982956E-01 IErMin= 7 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.623D-02-0.124D-01 0.261D-02 0.265D+00-0.112D+01 Coeff-Com: 0.186D+01 Coeff: -0.197D-02 0.623D-02-0.124D-01 0.261D-02 0.265D+00-0.112D+01 Coeff: 0.186D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=4.72D-06 MaxDP=3.57D-05 DE=-1.44D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.491101495317423E-01 Delta-E= -0.000000003467 Rises=F Damp=F DIIS: error= 6.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.491101495317423E-01 IErMin= 8 ErrMin= 6.11D-07 ErrMax= 6.11D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 2.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-02-0.556D-02 0.119D-01-0.165D-01-0.663D-01 0.476D+00 Coeff-Com: -0.115D+01 0.175D+01 Coeff: 0.174D-02-0.556D-02 0.119D-01-0.165D-01-0.663D-01 0.476D+00 Coeff: -0.115D+01 0.175D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.06D-05 DE=-3.47D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.491101492419261E-01 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 9.67D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.491101492419261E-01 IErMin= 9 ErrMin= 9.67D-08 ErrMax= 9.67D-08 EMaxC= 1.00D-01 BMatC= 8.97D-13 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.133D-02-0.286D-02 0.437D-02 0.121D-01-0.109D+00 Coeff-Com: 0.298D+00-0.612D+00 0.141D+01 Coeff: -0.415D-03 0.133D-02-0.286D-02 0.437D-02 0.121D-01-0.109D+00 Coeff: 0.298D+00-0.612D+00 0.141D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=1.35D-06 DE=-2.90D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.491101492343518E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.491101492343518E-01 IErMin=10 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 8.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.378D-03 0.817D-03-0.121D-02-0.471D-02 0.377D-01 Coeff-Com: -0.101D+00 0.208D+00-0.579D+00 0.144D+01 Coeff: 0.118D-03-0.378D-03 0.817D-03-0.121D-02-0.471D-02 0.377D-01 Coeff: -0.101D+00 0.208D+00-0.579D+00 0.144D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=1.99D-07 DE=-7.57D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.491101492339823E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.99D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.491101492339823E-01 IErMin=11 ErrMin= 4.99D-09 ErrMax= 4.99D-09 EMaxC= 1.00D-01 BMatC= 2.06D-15 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-04 0.129D-03-0.279D-03 0.403D-03 0.184D-02-0.141D-01 Coeff-Com: 0.376D-01-0.770D-01 0.218D+00-0.680D+00 0.151D+01 Coeff: -0.403D-04 0.129D-03-0.279D-03 0.403D-03 0.184D-02-0.141D-01 Coeff: 0.376D-01-0.770D-01 0.218D+00-0.680D+00 0.151D+01 Gap= 0.364 Goal= None Shift= 0.000 RMSDP=6.82D-09 MaxDP=4.47D-08 DE=-3.69D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.82D-09 MaxDP=4.47D-08 DE=-3.69D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.491101492340E-01 A.U. after 12 cycles Convg = 0.6823D-08 -V/T = 1.0010 KE=-4.959290070450D+01 PE=-1.691573558304D+02 EE= 9.896770608014D+01 Leave Link 502 at Thu May 7 12:08:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:08:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:08:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:08:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.90190481D-02 4.52488118D-02-1.44324450D-01 Cartesian Forces: Max 0.043899180 RMS 0.008341625 Leave Link 716 at Thu May 7 12:08:05 2009, MaxMem= 157286400 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: 0.049110149234 ONIOM: gridpoint 2 method: high system: model energy: -230.762190250889 ONIOM: gridpoint 3 method: low system: real energy: -0.003891139364 ONIOM: extrapolated energy = -230.815191539487 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.69594534D-02 2.93508563D-02-1.09399287D-01 ONIOM: Dipole moment (Debye): X= 0.0939 Y= 0.0746 Z= -0.2781 Tot= 0.3028 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:08:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.69594534D-02 2.93508563D-02-1.09399287D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003727932 -0.005493217 -0.002345838 2 1 -0.001958217 -0.002354391 0.000614192 3 1 -0.001959044 -0.001958957 -0.001095884 4 6 -0.005704069 0.000002536 -0.005288424 5 1 -0.003277270 0.002017936 -0.001365413 6 1 -0.004893208 0.000514559 -0.000532822 7 6 0.006351403 0.000717264 0.000780721 8 1 0.000884784 0.001740415 -0.000505465 9 1 0.003415456 0.001415564 -0.002745470 10 6 -0.012437598 0.002576750 -0.009508797 11 1 -0.010162063 0.002267959 -0.002459336 12 1 -0.000953766 -0.002881044 -0.001070442 13 6 -0.005797487 0.007344048 -0.013310820 14 1 0.000464234 0.001162242 -0.004266541 15 1 -0.001928307 -0.000397846 -0.004445976 16 6 0.010548094 0.008758295 0.004110964 17 1 0.000873769 0.002775575 0.000396643 18 1 0.003215155 0.002167811 0.003518749 19 6 0.010275087 -0.011074320 0.006947777 20 1 0.006309422 -0.007431856 0.004013564 21 1 -0.000293054 -0.003024953 0.000105931 22 6 -0.000706737 -0.000726702 0.002943190 23 1 0.004828678 -0.001368089 0.000650599 24 1 0.001517468 -0.000752279 -0.001896567 25 6 -0.002960026 -0.001496059 -0.001082650 26 1 0.001027407 0.001095564 0.003462122 27 1 0.004414830 -0.000014022 0.001033217 28 6 0.001362465 0.002539599 -0.000032327 29 1 -0.000064499 0.000763636 0.002763919 30 1 0.000405776 0.002923208 0.004527795 31 6 -0.009324722 0.003232778 -0.002089633 32 6 0.000290320 -0.002612813 0.000066777 33 6 0.003109852 0.000764259 0.000320327 34 6 0.002271335 -0.001755585 -0.001750433 35 1 0.000752126 0.000252959 -0.001782692 36 6 0.000556861 0.001941675 0.008299579 37 1 0.001002225 0.000448058 -0.000821433 38 6 0.001209695 -0.004730919 0.012895530 39 1 0.000145442 -0.000014888 -0.000501898 40 1 0.000916114 0.000665251 0.001447261 ------------------------------------------------------------------- Cartesian Forces: Max 0.013310820 RMS 0.004179704 Leave Link 716 at Thu May 7 12:08:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038903062 RMS 0.005756457 Search for a local minimum. Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .57565D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.22D-03 DEPred=-1.92D-02 R= 3.75D-01 Trust test= 3.75D-01 RLast= 5.45D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00242 0.00251 0.00270 0.00382 Eigenvalues --- 0.00451 0.00569 0.01039 0.01496 0.01704 Eigenvalues --- 0.01776 0.01896 0.01928 0.01998 0.02250 Eigenvalues --- 0.02368 0.02406 0.02441 0.02782 0.03016 Eigenvalues --- 0.03136 0.03188 0.03301 0.03855 0.04024 Eigenvalues --- 0.04243 0.04573 0.04643 0.04675 0.04733 Eigenvalues --- 0.04878 0.05050 0.05077 0.05235 0.05459 Eigenvalues --- 0.05733 0.06638 0.07271 0.07452 0.07602 Eigenvalues --- 0.08109 0.08877 0.09093 0.09201 0.09330 Eigenvalues --- 0.09614 0.09783 0.10047 0.10521 0.11205 Eigenvalues --- 0.11790 0.12043 0.12504 0.12754 0.13080 Eigenvalues --- 0.13224 0.13835 0.15493 0.15848 0.15881 Eigenvalues --- 0.15922 0.15958 0.18217 0.20749 0.21839 Eigenvalues --- 0.21942 0.22131 0.22396 0.22599 0.23293 Eigenvalues --- 0.23812 0.24663 0.25163 0.26548 0.26647 Eigenvalues --- 0.26997 0.27300 0.28008 0.28241 0.28960 Eigenvalues --- 0.29940 0.30204 0.32490 0.36700 0.37122 Eigenvalues --- 0.37217 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37252 0.39542 0.39879 0.41195 0.44168 Eigenvalues --- 0.46435 0.47817 0.50143 0.572941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58432278D-02 EMin= 2.29774216D-03 Quartic linear search produced a step of -0.33772. Iteration 1 RMS(Cart)= 0.10100581 RMS(Int)= 0.00281419 Iteration 2 RMS(Cart)= 0.00427433 RMS(Int)= 0.00035166 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00035160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12393 0.00079 -0.00644 0.00906 0.00262 2.12655 R2 2.12072 0.00192 -0.00598 0.01018 0.00420 2.12492 R3 2.86109 0.01988 0.01692 0.01626 0.03330 2.89439 R4 2.76393 0.02452 0.01432 0.02472 0.03854 2.80247 R5 2.11326 0.00220 -0.00609 0.01099 0.00490 2.11816 R6 2.11754 0.00344 -0.00583 0.01238 0.00655 2.12409 R7 2.85716 0.01693 0.02223 0.01533 0.03787 2.89503 R8 2.12180 -0.00078 -0.00599 0.00590 -0.00009 2.12171 R9 2.11504 0.00186 -0.00488 0.00788 0.00300 2.11804 R10 2.86060 -0.00597 -0.00578 0.01237 0.00712 2.86772 R11 2.12378 -0.00517 -0.01190 0.01050 -0.00139 2.12239 R12 2.12831 -0.00247 -0.00775 0.00491 -0.00284 2.12546 R13 2.84115 0.01928 0.02073 -0.00158 0.01953 2.86068 R14 2.11232 0.00267 -0.00527 0.01030 0.00503 2.11735 R15 2.11056 0.00287 -0.00347 0.00672 0.00325 2.11382 R16 2.84653 0.03890 0.03808 0.00826 0.04681 2.89333 R17 2.11361 0.00149 -0.00470 0.00705 0.00236 2.11597 R18 2.11226 0.00293 -0.00429 0.00783 0.00354 2.11580 R19 2.82300 0.02806 0.02625 0.00535 0.03139 2.85439 R20 2.11969 -0.00214 -0.01228 0.01367 0.00138 2.12107 R21 2.12640 0.00159 -0.00489 0.00677 0.00188 2.12828 R22 2.83927 0.00424 0.01183 0.00448 0.01668 2.85595 R23 2.13349 0.00080 -0.00831 0.01203 0.00373 2.13722 R24 2.11707 0.00187 -0.00484 0.00764 0.00279 2.11986 R25 2.85941 0.00504 0.01167 0.00485 0.01683 2.87624 R26 2.12082 0.00205 -0.00531 0.00878 0.00347 2.12428 R27 2.12170 0.00254 -0.00560 0.01009 0.00450 2.12619 R28 2.86569 0.00823 0.01266 -0.00300 0.00949 2.87518 R29 2.11851 0.00281 -0.00507 0.00952 0.00445 2.12296 R30 2.13855 0.00095 -0.00742 0.01024 0.00282 2.14137 R31 2.77037 0.01164 0.01552 -0.00496 0.00997 2.78034 R32 2.64054 0.00623 0.00611 -0.00154 0.00429 2.64483 R33 2.67515 -0.00372 -0.00479 -0.00032 -0.00523 2.66991 R34 2.64656 0.00671 0.00475 -0.00299 0.00148 2.64805 R35 2.03364 -0.00014 -0.00106 0.00128 0.00021 2.03385 R36 2.62492 0.00078 0.00232 -0.00453 -0.00249 2.62243 R37 2.03390 0.00021 -0.00035 0.00046 0.00012 2.03402 R38 2.65169 0.00496 0.00008 0.00584 0.00594 2.65763 R39 2.03289 0.00015 -0.00081 0.00133 0.00052 2.03341 R40 2.64685 0.00808 0.00460 0.00437 0.00880 2.65565 R41 2.03397 -0.00064 -0.00094 0.00024 -0.00070 2.03327 A1 1.89683 0.00013 0.00722 -0.02913 -0.02216 1.87467 A2 1.88535 -0.00514 -0.01568 0.00550 -0.01028 1.87507 A3 1.91194 -0.00219 0.00563 -0.01920 -0.01365 1.89829 A4 1.89656 -0.00167 0.01343 -0.01536 -0.00237 1.89419 A5 1.90528 -0.00465 -0.01555 0.02765 0.01210 1.91738 A6 1.96665 0.01319 0.00561 0.02814 0.03332 1.99997 A7 1.90298 -0.00015 -0.00778 0.01634 0.00903 1.91201 A8 1.87224 0.00103 0.01096 -0.02036 -0.00959 1.86265 A9 2.03976 -0.00102 -0.01162 0.01819 0.00603 2.04578 A10 1.89495 -0.00195 0.00783 -0.02704 -0.01930 1.87566 A11 1.89536 0.00158 0.00815 -0.01315 -0.00490 1.89046 A12 1.85383 0.00035 -0.00620 0.02225 0.01636 1.87019 A13 1.90581 0.00231 -0.00557 0.00898 0.00321 1.90901 A14 1.86138 0.00498 0.00598 0.01237 0.01858 1.87996 A15 1.95236 -0.00636 0.00027 -0.00343 -0.00275 1.94961 A16 1.89351 -0.00187 0.00944 -0.02375 -0.01439 1.87912 A17 1.91214 -0.00027 -0.01261 0.01702 0.00477 1.91691 A18 1.93710 0.00143 0.00284 -0.01199 -0.00957 1.92753 A19 1.84194 -0.01245 -0.02423 0.01285 -0.01113 1.83081 A20 1.91706 -0.00408 -0.00772 -0.00597 -0.01429 1.90277 A21 2.04166 0.01700 0.02628 0.00727 0.03318 2.07484 A22 1.91762 0.00177 0.01212 -0.03342 -0.02117 1.89645 A23 1.87316 0.00259 0.00560 -0.00312 0.00176 1.87492 A24 1.87030 -0.00499 -0.01089 0.01841 0.00763 1.87794 A25 1.90910 -0.00628 -0.01157 0.00545 -0.00577 1.90334 A26 1.94117 -0.00108 0.00213 0.00179 0.00287 1.94405 A27 1.90242 0.01171 0.00981 0.00773 0.01791 1.92033 A28 1.90669 0.00015 -0.00053 -0.02219 -0.02252 1.88417 A29 1.90624 -0.00171 0.00468 -0.01829 -0.01405 1.89219 A30 1.89790 -0.00278 -0.00438 0.02521 0.02073 1.91863 A31 1.92570 -0.00508 -0.00293 -0.01200 -0.01545 1.91025 A32 1.89231 -0.00686 -0.00585 0.00641 0.00075 1.89306 A33 1.87700 0.02331 0.02174 0.03936 0.06097 1.93797 A34 1.90643 0.00224 0.00074 -0.02298 -0.02247 1.88396 A35 1.92200 -0.00962 -0.01723 0.00460 -0.01244 1.90956 A36 1.94013 -0.00383 0.00365 -0.01468 -0.01200 1.92814 A37 1.87484 0.00702 0.00614 0.02286 0.02813 1.90297 A38 1.86448 -0.00331 -0.00702 0.01551 0.00855 1.87303 A39 2.11532 0.00864 0.01442 -0.02607 -0.01085 2.10447 A40 1.89119 -0.00011 0.01327 -0.03698 -0.02357 1.86762 A41 1.84139 -0.01233 -0.02148 0.01019 -0.01129 1.83009 A42 1.86807 -0.00053 -0.00386 0.00988 0.00564 1.87371 A43 1.80579 -0.00037 -0.00246 0.01209 0.00907 1.81486 A44 1.92125 0.00123 -0.00161 -0.00699 -0.00828 1.91297 A45 2.11379 -0.00032 -0.00375 0.02481 0.02139 2.13517 A46 1.89095 -0.00151 0.01093 -0.03476 -0.02384 1.86712 A47 1.86141 -0.00144 -0.00936 0.00731 -0.00193 1.85948 A48 1.86040 0.00196 0.00729 -0.00868 -0.00193 1.85847 A49 1.83426 -0.00246 -0.00243 0.00443 0.00195 1.83621 A50 1.88360 0.00148 0.00358 -0.01174 -0.00818 1.87542 A51 2.13217 0.00332 -0.01661 0.05854 0.04164 2.17380 A52 1.88765 -0.00097 0.01205 -0.03962 -0.02765 1.86000 A53 1.89763 0.00018 0.00382 -0.02355 -0.01918 1.87846 A54 1.81874 -0.00190 0.00248 0.00018 0.00201 1.82075 A55 1.87784 -0.00433 0.00929 -0.03017 -0.02049 1.85735 A56 1.82713 0.00063 -0.00597 0.02413 0.01760 1.84473 A57 2.11136 0.00810 -0.00630 0.02635 0.01947 2.13083 A58 1.88572 -0.00097 0.00914 -0.03547 -0.02623 1.85949 A59 1.91237 0.00008 -0.00008 -0.01094 -0.01054 1.90184 A60 1.83727 -0.00421 -0.00528 0.02201 0.01603 1.85330 A61 2.17963 0.00789 0.01412 -0.01862 -0.00409 2.17554 A62 2.03694 -0.00578 -0.01356 0.01814 0.00413 2.04107 A63 2.05772 -0.00209 0.00074 0.00054 0.00140 2.05912 A64 2.08671 0.00140 0.00058 0.00544 0.00549 2.09220 A65 2.10032 -0.00051 0.00040 -0.00335 -0.00250 2.09782 A66 2.09047 -0.00092 0.00034 -0.00478 -0.00407 2.08640 A67 2.11146 0.00218 -0.00221 0.00537 0.00276 2.11422 A68 2.08771 -0.00155 0.00041 -0.00230 -0.00164 2.08607 A69 2.07808 -0.00055 0.00276 -0.00299 -0.00001 2.07807 A70 2.10595 0.00084 -0.00150 0.00422 0.00248 2.10843 A71 2.07856 -0.00018 0.00305 -0.00620 -0.00292 2.07564 A72 2.09162 -0.00068 -0.00013 -0.00091 -0.00080 2.09082 A73 2.08406 0.00417 0.00372 0.00510 0.00843 2.09249 A74 2.09226 -0.00375 -0.00365 -0.00472 -0.00805 2.08421 A75 2.10259 -0.00043 0.00103 -0.00295 -0.00157 2.10102 A76 2.11231 0.00135 0.00081 -0.01282 -0.01270 2.09961 A77 2.09719 0.00493 0.00253 0.01015 0.01269 2.10988 A78 2.06846 -0.00633 -0.00178 -0.00486 -0.00651 2.06195 D1 -3.10002 -0.00162 -0.00259 -0.00758 -0.01001 -3.11003 D2 1.13427 0.00019 -0.01368 0.02695 0.01331 1.14758 D3 -0.94332 -0.00038 -0.00634 0.00200 -0.00442 -0.94774 D4 1.12827 0.00197 -0.00941 0.03236 0.02292 1.15119 D5 -0.92063 0.00378 -0.02051 0.06689 0.04624 -0.87439 D6 -2.99822 0.00321 -0.01316 0.04194 0.02851 -2.96971 D7 -0.98555 0.00046 -0.00283 -0.01011 -0.01327 -0.99882 D8 -3.03445 0.00228 -0.01393 0.02442 0.01005 -3.02440 D9 1.17115 0.00170 -0.00659 -0.00053 -0.00768 1.16347 D10 -0.30003 0.00488 -0.03903 0.17776 0.13894 -0.16110 D11 2.73031 0.00400 -0.01419 0.09751 0.08305 2.81336 D12 1.77507 0.00098 -0.03637 0.14749 0.11115 1.88622 D13 -1.47778 0.00009 -0.01153 0.06723 0.05527 -1.42251 D14 -2.39928 0.00426 -0.02670 0.16564 0.13981 -2.25947 D15 0.63106 0.00338 -0.00186 0.08539 0.08392 0.71498 D16 1.14704 -0.00002 -0.00780 0.01655 0.00833 1.15536 D17 -3.09341 0.00167 0.00368 -0.00007 0.00320 -3.09021 D18 -0.97249 0.00289 0.01138 -0.00880 0.00192 -0.97057 D19 -2.97556 0.00033 -0.02007 0.04108 0.02090 -2.95466 D20 -0.93282 0.00203 -0.00859 0.02446 0.01577 -0.91705 D21 1.18810 0.00325 -0.00089 0.01574 0.01449 1.20259 D22 -0.94042 -0.00097 -0.01019 0.01470 0.00445 -0.93597 D23 1.10232 0.00073 0.00129 -0.00192 -0.00068 1.10164 D24 -3.05995 0.00195 0.00899 -0.01065 -0.00196 -3.06190 D25 1.09734 -0.00544 -0.02508 -0.00132 -0.02688 1.07045 D26 -0.96883 0.00154 -0.02285 0.03394 0.01079 -0.95804 D27 -3.10488 -0.00108 -0.02113 0.00860 -0.01274 -3.11762 D28 -1.01853 -0.00398 -0.01005 -0.02205 -0.03239 -1.05092 D29 -3.08470 0.00300 -0.00782 0.01321 0.00528 -3.07942 D30 1.06243 0.00038 -0.00610 -0.01214 -0.01825 1.04419 D31 -3.10918 -0.00238 -0.01533 0.00400 -0.01167 -3.12085 D32 1.10783 0.00459 -0.01311 0.03926 0.02600 1.13384 D33 -1.02822 0.00197 -0.01139 0.01392 0.00247 -1.02574 D34 1.24678 0.00105 -0.00807 0.00544 -0.00276 1.24402 D35 -0.86089 0.00570 -0.00124 0.02841 0.02717 -0.83371 D36 -2.95325 0.00225 -0.00361 -0.00894 -0.01265 -2.96590 D37 -2.97222 -0.00235 -0.01844 0.02421 0.00547 -2.96676 D38 1.20329 0.00230 -0.01160 0.04718 0.03540 1.23870 D39 -0.88907 -0.00116 -0.01398 0.00984 -0.00442 -0.89349 D40 -0.91330 -0.00154 -0.00717 -0.00689 -0.01441 -0.92771 D41 -3.02096 0.00311 -0.00034 0.01609 0.01552 -3.00544 D42 1.16986 -0.00034 -0.00271 -0.02126 -0.02430 1.14556 D43 -3.11902 0.00636 -0.00680 0.11499 0.10796 -3.01106 D44 -1.03193 0.00186 -0.01109 0.08377 0.07231 -0.95962 D45 1.06751 0.00673 0.00271 0.09228 0.09466 1.16216 D46 -1.03409 0.00469 -0.01215 0.11536 0.10312 -0.93097 D47 1.05300 0.00019 -0.01645 0.08414 0.06747 1.12047 D48 -3.13075 0.00507 -0.00265 0.09266 0.08981 -3.04093 D49 1.04524 0.00225 -0.01268 0.09271 0.07971 1.12495 D50 3.13233 -0.00225 -0.01698 0.06149 0.04406 -3.10680 D51 -1.05142 0.00263 -0.00318 0.07001 0.06640 -0.98502 D52 -0.95360 -0.00052 -0.03010 0.07624 0.04617 -0.90743 D53 1.07250 0.00115 -0.01525 0.05238 0.03717 1.10967 D54 -3.06837 0.00385 -0.01642 0.06076 0.04462 -3.02375 D55 -3.05260 -0.00297 -0.02909 0.06417 0.03480 -3.01780 D56 -1.02650 -0.00130 -0.01424 0.04031 0.02581 -1.00069 D57 1.11581 0.00141 -0.01541 0.04869 0.03326 1.14907 D58 1.11531 0.00324 -0.02099 0.09976 0.07838 1.19369 D59 3.14141 0.00490 -0.00614 0.07590 0.06939 -3.07239 D60 -0.99946 0.00761 -0.00731 0.08428 0.07684 -0.92262 D61 3.08505 0.00170 -0.01065 0.03822 0.02720 3.11225 D62 -1.18055 0.00031 -0.00005 0.00138 0.00083 -1.17972 D63 1.00375 0.00410 0.00567 0.00340 0.00846 1.01220 D64 0.95423 -0.00305 -0.00956 0.01636 0.00652 0.96075 D65 2.97181 -0.00444 0.00104 -0.02049 -0.01985 2.95196 D66 -1.12708 -0.00065 0.00676 -0.01846 -0.01222 -1.13929 D67 -1.05752 0.00310 -0.01323 0.04924 0.03603 -1.02149 D68 0.96006 0.00171 -0.00262 0.01239 0.00966 0.96972 D69 -3.13883 0.00551 0.00310 0.01442 0.01729 -3.12154 D70 2.65060 -0.00392 -0.00743 -0.04019 -0.04816 2.60245 D71 -1.62127 -0.00555 0.00685 -0.08863 -0.08232 -1.70359 D72 0.48248 -0.00435 0.00135 -0.05550 -0.05513 0.42736 D73 0.59691 -0.00200 0.00568 -0.07873 -0.07317 0.52374 D74 2.60822 -0.00363 0.01996 -0.12718 -0.10734 2.50089 D75 -1.57121 -0.00244 0.01446 -0.09405 -0.08014 -1.65135 D76 -1.42047 -0.00052 -0.00575 -0.03823 -0.04416 -1.46463 D77 0.59085 -0.00215 0.00853 -0.08668 -0.07832 0.51253 D78 2.69460 -0.00096 0.00303 -0.05355 -0.05113 2.64347 D79 2.73882 -0.00252 -0.00613 -0.04866 -0.05498 2.68384 D80 -1.54120 -0.00521 0.00547 -0.09071 -0.08552 -1.62672 D81 0.52434 -0.00522 -0.00978 -0.02539 -0.03580 0.48854 D82 0.59995 -0.00186 0.00656 -0.07936 -0.07280 0.52714 D83 2.60311 -0.00454 0.01817 -0.12142 -0.10334 2.49977 D84 -1.61454 -0.00455 0.00292 -0.05609 -0.05362 -1.66816 D85 -1.41002 0.00011 -0.01038 -0.02381 -0.03422 -1.44424 D86 0.59314 -0.00258 0.00123 -0.06587 -0.06476 0.52839 D87 2.65868 -0.00258 -0.01402 -0.00054 -0.01504 2.64364 D88 0.52979 -0.00229 -0.00469 -0.02915 -0.03363 0.49616 D89 -2.46537 -0.00217 -0.01671 -0.02993 -0.04603 -2.51140 D90 -1.66896 -0.00315 -0.01259 0.00272 -0.01007 -1.67903 D91 1.61906 -0.00303 -0.02461 0.00194 -0.02246 1.59660 D92 2.59027 0.00017 -0.02038 0.03758 0.01708 2.60735 D93 -0.40489 0.00029 -0.03239 0.03679 0.00469 -0.40020 D94 -2.74830 -0.00043 -0.00925 -0.04305 -0.05140 -2.79970 D95 0.27866 -0.00076 0.00781 -0.07046 -0.06204 0.21662 D96 0.24527 -0.00083 0.00212 -0.04094 -0.03869 0.20658 D97 -3.01096 -0.00116 0.01918 -0.06835 -0.04932 -3.06028 D98 2.75406 0.00202 0.00835 0.04999 0.05784 2.81189 D99 -0.26957 0.00123 -0.00296 0.04935 0.04627 -0.22330 D100 -0.25168 0.00123 -0.00380 0.05108 0.04680 -0.20489 D101 3.00787 0.00044 -0.01511 0.05044 0.03523 3.04311 D102 -0.00363 0.00050 0.00031 0.00057 0.00107 -0.00257 D103 3.01040 0.00032 0.01595 -0.02548 -0.00975 3.00065 D104 -3.03124 0.00080 -0.01665 0.02773 0.01153 -3.01971 D105 -0.01721 0.00062 -0.00102 0.00168 0.00072 -0.01650 D106 0.01060 -0.00104 0.00400 -0.01975 -0.01555 -0.00495 D107 -3.03218 -0.00088 -0.01302 0.01001 -0.00263 -3.03481 D108 3.03487 -0.00033 0.01514 -0.01908 -0.00415 3.03072 D109 -0.00791 -0.00016 -0.00188 0.01069 0.00878 0.00086 D110 2.79270 0.00063 0.02507 -0.04594 -0.02111 2.77160 D111 -0.23943 0.00081 0.00054 0.03208 0.03206 -0.20737 D112 -0.22038 0.00077 0.00917 -0.01931 -0.01004 -0.23042 D113 3.03067 0.00095 -0.01536 0.05871 0.04312 3.07379 D114 -2.79947 0.00055 -0.02615 0.05660 0.03128 -2.76818 D115 0.23364 0.00015 -0.00188 -0.02220 -0.02386 0.20979 D116 0.24272 0.00019 -0.00916 0.02656 0.01786 0.26058 D117 -3.00736 -0.00021 0.01511 -0.05224 -0.03728 -3.04463 Item Value Threshold Converged? Maximum Force 0.038903 0.000450 NO RMS Force 0.005756 0.000300 NO Maximum Displacement 0.472772 0.001800 NO RMS Displacement 0.101313 0.001200 NO Predicted change in Energy=-1.334134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:08:06 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.180222 1.210361 1.476957 2 1 0 0.231601 0.295677 0.966951 3 1 0 -1.217603 0.959751 1.831143 4 6 0 -0.279843 2.317545 0.423319 5 1 0 -0.656648 3.258294 0.902257 6 1 0 -1.052596 1.985715 -0.322448 7 6 0 0.991638 2.653304 -0.362543 8 1 0 1.274754 1.777163 -1.005046 9 1 0 0.755161 3.511856 -1.043136 10 6 0 2.143459 3.009347 0.559115 11 1 0 2.314601 2.087154 1.176910 12 1 0 1.822845 3.844668 1.240658 13 6 0 3.473121 3.400270 -0.049804 14 1 0 3.376657 4.412852 -0.519687 15 1 0 3.784979 2.679003 -0.845886 16 6 0 4.547339 3.472589 1.038795 17 1 0 5.490253 3.892538 0.604823 18 1 0 4.194696 4.171707 1.839077 19 6 0 4.826297 2.105319 1.616977 20 1 0 3.856472 1.636406 1.932244 21 1 0 5.245180 1.469504 0.787103 22 6 0 5.739351 1.947141 2.810858 23 1 0 5.722946 0.836210 3.022176 24 1 0 6.790109 2.209484 2.518489 25 6 0 5.473285 2.644512 4.137315 26 1 0 5.891676 1.956220 4.921440 27 1 0 6.102234 3.577152 4.160371 28 6 0 4.102217 3.103383 4.611144 29 1 0 4.141241 3.113546 5.733842 30 1 0 4.009757 4.183668 4.281756 31 6 0 2.863202 2.436193 4.181733 32 6 0 2.769833 1.087205 3.820691 33 6 0 1.732451 3.257582 3.974631 34 6 0 1.685566 0.643925 3.051620 35 1 0 3.581893 0.413007 4.031313 36 6 0 0.655572 2.818458 3.217469 37 1 0 1.744277 4.274831 4.326210 38 6 0 0.682730 1.538710 2.637473 39 1 0 1.693844 -0.362883 2.671984 40 1 0 -0.146581 3.500021 2.994491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125322 0.000000 3 H 1.124461 1.813288 0.000000 4 C 1.531644 2.155240 2.169093 0.000000 5 H 2.179746 3.093586 2.541810 1.120880 0.000000 6 H 2.144777 2.483534 2.391189 1.124022 1.810010 7 C 2.615167 2.811337 3.544168 1.531986 2.163927 8 H 2.932329 2.678011 3.863155 2.179223 3.092227 9 H 3.538740 3.828625 4.320476 2.155946 2.417034 10 C 3.078681 3.344478 4.137104 2.523772 2.832017 11 H 2.661379 2.755424 3.765040 2.711480 3.205515 12 H 3.317783 3.899014 4.232699 2.724233 2.570260 13 C 4.524778 4.602145 5.612217 3.934575 4.240468 14 H 5.185935 5.390046 6.209471 4.318514 4.429727 15 H 4.824451 4.646840 5.928586 4.273677 4.808288 16 C 5.259229 5.359433 6.338510 5.001462 5.210186 17 H 6.333164 6.381376 7.422966 5.983941 6.186689 18 H 5.295338 5.611624 6.293623 5.046165 5.024688 19 C 5.087808 4.980821 6.155235 5.248098 5.648262 20 H 4.084569 3.983596 5.119992 4.455324 4.905064 21 H 5.475220 5.152300 6.566386 5.601553 6.168031 22 C 6.112567 6.038430 7.094645 6.486004 6.802256 23 H 6.113516 5.888208 7.043084 6.706854 7.145612 24 H 7.118184 7.005994 8.133740 7.374662 7.691970 25 C 6.410650 6.560753 7.274945 6.855593 6.958334 26 H 7.020592 7.101537 7.815672 7.645345 7.792931 27 H 7.229914 7.445155 8.115177 7.502205 7.509958 28 C 5.634354 6.012073 6.373700 6.112109 6.035449 29 H 6.357533 6.778563 6.970445 6.955664 6.810646 30 H 5.853493 6.354437 6.612445 6.063878 5.835466 31 C 4.252164 4.673537 4.935394 4.900865 4.880589 32 C 3.769759 3.900380 4.458048 4.728255 4.997165 33 C 3.753373 4.480131 4.310149 4.188653 3.891951 34 C 2.506308 2.565372 3.165075 3.683993 4.115903 35 H 4.616710 4.541865 5.307997 5.617641 5.987644 36 C 2.512749 3.407199 2.980851 2.988844 2.697329 37 H 4.605748 5.422773 5.097827 4.812545 4.303631 38 C 1.483003 2.130561 2.143975 2.536851 2.786015 39 H 2.723107 2.340725 3.306493 4.017043 4.665798 40 H 2.747104 3.810742 2.992229 2.833184 2.167036 6 7 8 9 10 6 H 0.000000 7 C 2.150855 0.000000 8 H 2.434336 1.122758 0.000000 9 H 2.473152 1.120821 1.811239 0.000000 10 C 3.469833 1.517534 2.172446 2.178782 0.000000 11 H 3.687327 2.107291 2.436865 3.064349 1.123121 12 H 3.763930 2.163448 3.101317 2.542917 1.124747 13 C 4.749464 2.610272 2.894785 2.895939 1.513805 14 H 5.054520 2.967999 3.405940 2.820999 2.157409 15 H 4.914953 2.834966 2.672055 3.148388 2.185805 16 C 5.951726 3.908706 4.214447 4.326267 2.494659 17 H 6.877839 4.765399 4.983665 5.028099 3.461668 18 H 6.081515 4.172799 4.727466 4.535742 2.682714 19 C 6.191693 4.350103 4.426754 5.062479 3.022245 20 H 5.413373 3.808858 3.913151 4.689171 2.589376 21 H 6.415571 4.562421 4.367005 5.261297 3.470414 22 C 7.479949 5.754122 5.875597 6.491822 4.373680 23 H 7.643025 6.094540 6.073740 6.954475 4.858181 24 H 8.344400 6.489960 6.559066 7.127548 5.105907 25 C 7.931622 6.350902 6.695060 7.060456 4.901465 26 H 8.701847 7.239943 7.514736 8.023712 5.847058 27 H 8.591852 6.886830 7.295619 7.461363 5.381761 28 C 7.222300 5.883523 6.426119 6.583352 4.501613 29 H 8.057704 6.877335 7.444144 7.586278 5.547954 30 H 7.187288 5.746353 6.420419 6.276799 4.326680 31 C 5.985319 4.919383 5.464445 5.735864 3.737633 32 C 5.708229 4.807711 5.098925 5.796088 3.837298 33 C 5.276270 4.441288 5.215200 5.118372 3.449102 34 C 4.547776 4.021896 4.231965 5.085047 3.466623 35 H 6.550354 5.570846 5.705149 6.583563 4.567958 36 C 4.017750 3.599542 4.392871 4.317809 3.052392 37 H 5.888342 5.017990 5.906021 5.512745 3.993971 38 C 3.460102 3.215252 3.698013 4.176773 2.935316 39 H 4.693130 4.335762 4.275042 5.449481 4.004786 40 H 3.757136 3.644469 4.580909 4.137113 3.378772 11 12 13 14 15 11 H 0.000000 12 H 1.826128 0.000000 13 C 2.138053 2.141540 0.000000 14 H 3.068432 2.415777 1.120454 0.000000 15 H 2.569825 3.092315 1.118583 1.810902 0.000000 16 C 2.631277 2.757183 1.531086 2.164130 2.182429 17 H 3.697493 3.722426 2.177082 2.450007 2.546602 18 H 2.884195 2.467941 2.164176 2.508208 3.099203 19 C 2.550021 3.491085 2.507219 3.462874 2.734804 20 H 1.775125 3.080641 2.680800 3.735082 2.968186 21 H 3.020221 4.190405 2.751084 3.723221 2.502344 22 C 3.797144 4.626571 3.928202 4.770176 4.210341 23 H 4.072674 5.237882 4.590553 5.553578 4.702500 24 H 4.673860 5.383344 4.360793 5.073165 4.535447 25 C 4.364851 4.812142 4.701467 5.404677 5.261545 26 H 5.180165 5.802566 5.713839 6.478134 6.182446 27 H 5.046513 5.187433 4.966800 5.479973 5.589182 28 C 4.002781 4.135846 4.712573 5.344771 5.482693 29 H 5.015548 5.108640 5.829165 6.432683 6.603679 30 H 4.112054 3.761088 4.434423 4.848422 5.348575 31 C 3.074369 3.422874 4.382619 5.125833 5.117185 32 C 2.862989 3.893194 4.563509 5.501549 5.034013 33 C 3.088048 2.797758 4.387069 4.923104 5.271149 34 C 2.448087 3.680107 4.517923 5.460662 4.872333 35 H 3.543503 4.760074 5.058764 6.062382 5.381733 36 C 2.729664 2.514640 4.353409 4.890064 5.130643 37 H 3.876763 3.116383 4.785735 5.115313 5.784610 38 C 2.257662 2.927183 4.298040 5.048326 4.801876 39 H 2.936540 4.446214 4.973458 5.985505 5.099150 40 H 3.370046 2.659577 4.730743 5.059240 5.556953 16 17 18 19 20 16 C 0.000000 17 H 1.119722 0.000000 18 H 1.119631 1.811018 0.000000 19 C 1.510476 2.158575 2.172143 0.000000 20 H 2.155716 3.085679 2.559458 1.122423 0.000000 21 H 2.136043 2.442208 3.084164 1.126240 1.807682 22 C 2.624517 2.951815 2.877327 1.511304 2.100893 23 H 3.502334 3.903701 3.854972 2.095042 2.304775 24 H 2.968998 2.860842 3.323867 2.163361 3.046035 25 C 3.338249 3.746512 3.041218 2.657334 2.914223 26 H 4.379674 4.748015 4.158014 3.475160 3.630375 27 H 3.488963 3.621589 3.062777 3.203616 3.711400 28 C 3.618856 4.312774 2.972242 3.238126 3.064134 29 H 4.726234 5.360363 4.036304 4.293530 4.088421 30 H 3.363246 3.974476 2.449699 3.476682 3.468753 31 C 3.713285 4.670826 3.205139 3.246720 2.585816 32 C 4.072901 5.060868 3.933342 3.181502 2.246917 33 C 4.072953 5.087224 3.385094 4.056861 3.363186 34 C 4.499171 5.569196 4.495691 3.749409 2.636448 35 H 4.387287 5.243072 4.394229 3.200231 2.445034 36 C 4.507810 5.599438 4.031953 4.523836 3.646206 37 H 4.394069 5.294072 3.492995 4.641721 4.141706 38 C 4.607695 5.725770 4.461391 4.304835 3.252619 39 H 5.051790 6.065845 5.245045 4.125206 3.036665 40 H 5.085113 6.135020 4.542337 5.345302 4.541570 21 22 23 24 25 21 H 0.000000 22 C 2.137271 0.000000 23 H 2.371681 1.130969 0.000000 24 H 2.435585 1.121782 1.810640 0.000000 25 C 3.557611 1.522040 2.139117 2.131636 0.000000 26 H 4.212789 2.116091 2.211356 2.577886 1.124122 27 H 4.068865 2.147046 2.992008 2.244875 1.125134 28 C 4.312681 2.694093 3.208061 3.521793 1.521481 29 H 5.328395 3.529631 3.878297 4.262901 2.131486 30 H 4.594079 3.187019 3.965732 3.838863 2.128797 31 C 4.258148 3.223462 3.476011 4.270641 2.618760 32 C 3.933974 3.252274 3.069446 4.372397 3.135938 33 C 5.069203 4.373428 4.763849 5.366448 3.794227 34 C 4.298892 4.264916 4.042063 5.365777 4.419038 35 H 3.795736 2.915082 2.404489 3.976005 2.927152 36 C 5.365712 5.173910 5.444789 6.204190 4.907824 37 H 5.714146 4.865702 5.417972 5.744035 4.074202 38 C 4.923882 5.076051 5.103457 6.145256 5.140208 39 H 4.418417 4.660646 4.218307 5.710740 5.047355 40 H 6.169817 6.090103 6.445773 7.071756 5.798347 26 27 28 29 30 26 H 0.000000 27 H 1.803048 0.000000 28 C 2.148122 2.104215 0.000000 29 H 2.250206 2.556606 1.123422 0.000000 30 H 2.985354 2.181984 1.133164 1.808591 0.000000 31 C 3.154235 3.434178 1.471291 2.121612 2.092430 32 C 3.422388 4.173741 2.542644 3.105957 3.367206 33 C 4.459724 4.385388 2.458600 2.986275 2.477515 34 C 4.786409 5.416651 3.784343 4.395872 4.409635 35 H 2.917007 4.047294 2.800904 3.241048 3.803114 36 C 5.573487 5.579499 3.728656 4.309188 3.774528 37 H 4.788651 4.416565 2.648275 3.012548 2.267750 38 C 5.702976 5.987110 4.246937 4.901929 4.557255 39 H 5.297176 6.096972 4.644954 5.239302 5.350322 40 H 6.523573 6.357115 4.563242 5.102825 4.404494 31 32 33 34 35 31 C 0.000000 32 C 1.399584 0.000000 33 C 1.412858 2.410476 0.000000 34 C 2.424089 1.401286 2.772247 0.000000 35 H 2.152307 1.076265 3.393413 2.146899 0.000000 36 C 2.439172 2.798431 1.387730 2.411844 3.874519 37 H 2.157187 3.386484 1.076356 3.848572 4.286896 38 C 2.818629 2.441282 2.417525 1.406356 3.408099 39 H 3.388445 2.140101 3.847875 1.076036 2.452449 40 H 3.405886 3.874242 2.133123 3.393716 4.950371 36 37 38 39 40 36 C 0.000000 37 H 2.129696 0.000000 38 C 1.405308 3.386011 0.000000 39 H 3.390648 4.924164 2.153972 0.000000 40 H 1.075962 2.439087 2.159157 4.291060 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): 0.7735872 0.4593756 0.3494314 Leave Link 202 at Thu May 7 12:08:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:08:06 2009, MaxMem= 157286400 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= 561.647804600 ECS= 6.565922813 EG= 0.710266731 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.923994143 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.3638456519 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:08:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:08:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:08:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:08:07 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.255244563620636E-01 DIIS: error= 1.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.255244563620636E-01 IErMin= 1 ErrMin= 1.17D-02 ErrMax= 1.17D-02 EMaxC= 1.00D-01 BMatC= 8.41D-03 BMatP= 8.41D-03 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-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=2.04D-03 MaxDP=2.46D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.641605891314612E-02 Delta-E= -0.031940515275 Rises=F Damp=F DIIS: error= 4.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.641605891314612E-02 IErMin= 2 ErrMin= 4.89D-03 ErrMax= 4.89D-03 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 8.41D-03 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02 Coeff-Com: -0.597D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 Gap= 0.339 Goal= None Shift= 0.000 RMSDP=1.45D-03 MaxDP=1.76D-02 DE=-3.19D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.140851677531373E-01 Delta-E= -0.007669108840 Rises=F Damp=F DIIS: error= 7.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.140851677531373E-01 IErMin= 3 ErrMin= 7.50D-04 ErrMax= 7.50D-04 EMaxC= 1.00D-01 BMatC= 4.29D-05 BMatP= 1.41D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.50D-03 Coeff-Com: 0.210D+00-0.684D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.208D+00-0.679D+00 0.147D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.18D-04 MaxDP=4.10D-03 DE=-7.67D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.143674435202001E-01 Delta-E= -0.000282275767 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.143674435202001E-01 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 4.29D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.795D-01 0.269D+00-0.679D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.794D-01 0.269D+00-0.678D+00 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.34D-05 MaxDP=6.57D-04 DE=-2.82D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.143759783073847E-01 Delta-E= -0.000008534787 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.143759783073847E-01 IErMin= 5 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 5.43D-08 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.424D-01 0.115D+00-0.401D+00 0.132D+01 Coeff: 0.124D-01-0.424D-01 0.115D+00-0.401D+00 0.132D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.32D-04 DE=-8.53D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.143763148034850E-01 Delta-E= -0.000000336496 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.143763148034850E-01 IErMin= 6 ErrMin= 5.07D-06 ErrMax= 5.07D-06 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 5.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.588D-03-0.307D-02 0.371D-01-0.304D+00 0.127D+01 Coeff: -0.140D-03 0.588D-03-0.307D-02 0.371D-01-0.304D+00 0.127D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=3.21D-05 DE=-3.36D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.143763321334518E-01 Delta-E= -0.000000017330 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.143763321334518E-01 IErMin= 7 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.237D-02-0.586D-02 0.118D-01 0.129D-01-0.374D+00 Coeff-Com: 0.135D+01 Coeff: -0.707D-03 0.237D-02-0.586D-02 0.118D-01 0.129D-01-0.374D+00 Coeff: 0.135D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=9.31D-07 MaxDP=1.55D-05 DE=-1.73D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.143763346691230E-01 Delta-E= -0.000000002536 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.143763346691230E-01 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-03-0.167D-02 0.427D-02-0.118D-01 0.278D-01 0.672D-01 Coeff-Com: -0.745D+00 0.166D+01 Coeff: 0.496D-03-0.167D-02 0.427D-02-0.118D-01 0.278D-01 0.672D-01 Coeff: -0.745D+00 0.166D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=5.96D-07 MaxDP=1.17D-05 DE=-2.54D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.143763354082012E-01 Delta-E= -0.000000000739 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.143763354082012E-01 IErMin= 9 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 5.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.430D-03-0.110D-02 0.321D-02-0.111D-01 0.104D-01 Coeff-Com: 0.165D+00-0.851D+00 0.168D+01 Coeff: -0.128D-03 0.430D-03-0.110D-02 0.321D-02-0.111D-01 0.104D-01 Coeff: 0.165D+00-0.851D+00 0.168D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.37D-07 MaxDP=6.76D-06 DE=-7.39D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.143763355829378E-01 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.143763355829378E-01 IErMin=10 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-04 0.345D-04-0.756D-04 0.140D-03 0.140D-04-0.387D-02 Coeff-Com: 0.297D-01-0.111D-01-0.419D+00 0.140D+01 Coeff: -0.109D-04 0.345D-04-0.756D-04 0.140D-03 0.140D-04-0.387D-02 Coeff: 0.297D-01-0.111D-01-0.419D+00 0.140D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.58D-06 DE=-1.75D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.143763356047657E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.63D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.143763356047657E-01 IErMin=11 ErrMin= 4.63D-08 ErrMax= 4.63D-08 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-05-0.745D-05 0.203D-04-0.942D-04 0.341D-03-0.766D-03 Coeff-Com: -0.155D-02 0.224D-01-0.343D-01-0.251D+00 0.126D+01 Coeff: 0.233D-05-0.745D-05 0.203D-04-0.942D-04 0.341D-03-0.766D-03 Coeff: -0.155D-02 0.224D-01-0.343D-01-0.251D+00 0.126D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=6.89D-07 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.143763356069258E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.143763356069258E-01 IErMin=12 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 3.00D-14 BMatP= 2.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-06 0.167D-05-0.511D-05 0.217D-04-0.295D-04-0.112D-03 Coeff-Com: -0.239D-04-0.742D-03 0.127D-01-0.267D-02-0.326D+00 0.132D+01 Coeff: -0.488D-06 0.167D-05-0.511D-05 0.217D-04-0.295D-04-0.112D-03 Coeff: -0.239D-04-0.742D-03 0.127D-01-0.267D-02-0.326D+00 0.132D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.62D-07 DE=-2.16D-12 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 3: E=-0.143763356080626E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.93D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin=-0.143763356080626E-01 IErMin=13 ErrMin= 5.93D-09 ErrMax= 5.93D-09 EMaxC= 1.00D-01 BMatC= 4.22D-15 BMatP= 3.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-06-0.124D-05 0.365D-05-0.121D-04 0.136D-04 0.193D-03 Coeff-Com: -0.971D-03 0.256D-02-0.589D-02 0.238D-02 0.789D-01-0.568D+00 Coeff-Com: 0.149D+01 Coeff: 0.355D-06-0.124D-05 0.365D-05-0.121D-04 0.136D-04 0.193D-03 Coeff: -0.971D-03 0.256D-02-0.589D-02 0.238D-02 0.789D-01-0.568D+00 Coeff: 0.149D+01 Gap= 0.340 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=1.01D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 14 Pass 2 IDiag 1: RMSDP=4.61D-09 MaxDP=1.01D-07 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.143763356081E-01 A.U. after 14 cycles Convg = 0.4611D-08 -V/T = 0.9999 KE=-1.437113495739D+02 PE=-1.109613693438D+03 EE= 5.969468210245D+02 Leave Link 502 at Thu May 7 12:08:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:08:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:08:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:08:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.67880701D-02 5.32407495D-02-1.21848726D-01 Cartesian Forces: Max 0.019224292 RMS 0.005396709 Leave Link 716 at Thu May 7 12:08:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:08:09 2009, MaxMem= 157286400 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 203.1017083118 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:08:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.444D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:08:10 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:08:10 2009, MaxMem= 157286400 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= -231.074293779488 Leave Link 401 at Thu May 7 12:08:11 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:08:14 2009, MaxMem= 157286400 cpu: 3.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.003243 CU -0.001935 UV -0.003040 TOTAL -230.759896 ITN= 1 MaxIt= 64 E= -230.7516773608 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7614922335 DE=-9.81D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7632608452 DE=-1.77D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7640485582 DE=-7.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7642569438 DE=-2.08D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7643212048 DE=-6.43D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7643351852 DE=-1.40D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7643386847 DE=-3.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7643398761 DE=-1.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7643403718 DE=-4.96D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7643406075 DE=-2.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7643407302 DE=-1.23D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7643407980 DE=-6.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7643408369 DE=-3.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7643408597 DE=-2.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7643408733 DE=-1.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7643408815 DE=-8.15D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7643408864 ( 1) 0.9361685 ( 3)-0.1598045 ( 69)-0.1486574 ( 28) 0.1393982 ( 24)-0.1175538 ( 21)-0.1138422 ( 64)-0.1134272 ( 101)-0.0424847 ( 29)-0.0411454 ( 60)-0.0401050 ( 26) 0.0347545 ( 31)-0.0347347 ( 110) 0.0345607 ( 14)-0.0330420 ( 11)-0.0321138 ( 40)-0.0315899 ( 78)-0.0313430 ( 105) 0.0275278 ( 154)-0.0264880 ( 98) 0.0149530 ( 171) 0.0146918 ( 57)-0.0132460 ( 74)-0.0129735 ( 150)-0.0128520 ( 32) 0.0109790 ( 157) 0.0108083 ( 93)-0.0106452 ( 112) 0.0105609 ( 126) 0.0102909 ( 116) 0.0102833 ( 153) 0.0101464 ( 135) 0.0096983 ( 158) 0.0088260 ( 67) 0.0080085 ( 114) 0.0073002 ( 146) 0.0071372 ( 122)-0.0068091 ( 55) 0.0062720 ( 84)-0.0061567 ( 66)-0.0060603 ( 51) 0.0060450 ( 139)-0.0056675 ( 61)-0.0056385 ( 175)-0.0051135 ( 70) 0.0048486 ( 113) 0.0048386 ( 108) 0.0039244 ( 23) 0.0038993 ( 54)-0.0038382 ( 96) 0.0037589 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195731D+01 2 -0.140829D-05 0.189668D+01 3 0.914011D-07 0.218950D-06 0.188967D+01 4 -0.300170D-06 -0.459744D-05 0.105037D-06 0.111628D+00 5 -0.321338D-07 -0.258681D-06 -0.638359D-06 -0.191313D-06 0.402205D-01 6 0.358329D-06 0.179556D-06 -0.189071D-05 0.231294D-06 -0.179326D-05 6 6 0.104484D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:08:51 2009, MaxMem= 157286400 cpu: 36.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:08:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434188 TIMES. Leave Link 702 at Thu May 7 12:08:54 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876461 KCalc= 0 KAssym= 607873 1 0 177684 411984 46266 765 2 0 72612 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99270 175659 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:09:02 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.11436066D-02 5.62406438D-02-1.36053016D-01 Cartesian Forces: Max 0.026267371 RMS 0.004021351 Leave Link 716 at Thu May 7 12:09:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:09:02 2009, MaxMem= 157286400 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= 85.918678568 ECS= 2.321044956 EG= 0.203586251 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.443309775 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 119.7277316097 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:09:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:09:03 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:09:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:09:03 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.645847231814543E-01 DIIS: error= 9.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.645847231814543E-01 IErMin= 1 ErrMin= 9.03D-03 ErrMax= 9.03D-03 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.97D-03 MaxDP=2.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.513646623231523E-01 Delta-E= -0.013220060858 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.513646623231523E-01 IErMin= 2 ErrMin= 4.22D-03 ErrMax= 4.22D-03 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.22D-02 Coeff-Com: -0.713D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.683D+00 0.168D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=3.28D-03 MaxDP=1.86D-02 DE=-1.32D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.474650970476631E-01 Delta-E= -0.003899565275 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.474650970476631E-01 IErMin= 3 ErrMin= 5.44D-04 ErrMax= 5.44D-04 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 6.20D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.273D+00-0.776D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D+00-0.771D+00 0.150D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=6.51D-04 MaxDP=3.37D-03 DE=-3.90D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.473431501645365E-01 Delta-E= -0.000121946883 Rises=F Damp=F DIIS: error= 8.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.473431501645365E-01 IErMin= 4 ErrMin= 8.42D-05 ErrMax= 8.42D-05 EMaxC= 1.00D-01 BMatC= 4.01D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.310D+00-0.678D+00 0.147D+01 Coeff: -0.107D+00 0.310D+00-0.678D+00 0.147D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=7.97D-05 MaxDP=4.20D-04 DE=-1.22D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.473408653157890E-01 Delta-E= -0.000002284849 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.473408653157890E-01 IErMin= 5 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 4.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-01-0.501D-01 0.113D+00-0.353D+00 0.127D+01 Coeff: 0.172D-01-0.501D-01 0.113D+00-0.353D+00 0.127D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=7.47D-05 DE=-2.28D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.473407881412982E-01 Delta-E= -0.000000077174 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.473407881412982E-01 IErMin= 6 ErrMin= 4.85D-06 ErrMax= 4.85D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.482D-02-0.120D-01 0.661D-01-0.469D+00 0.141D+01 Coeff: -0.164D-02 0.482D-02-0.120D-01 0.661D-01-0.469D+00 0.141D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=3.45D-05 DE=-7.72D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.473407770072924E-01 Delta-E= -0.000000011134 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.473407770072924E-01 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-03 0.261D-02-0.493D-02-0.738D-02 0.200D+00-0.103D+01 Coeff-Com: 0.184D+01 Coeff: -0.914D-03 0.261D-02-0.493D-02-0.738D-02 0.200D+00-0.103D+01 Coeff: 0.184D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.06D-06 MaxDP=2.89D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.473407734434801E-01 Delta-E= -0.000000003564 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.473407734434801E-01 IErMin= 8 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 2.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-03-0.286D-02 0.590D-02-0.468D-02-0.832D-01 0.586D+00 Coeff-Com: -0.149D+01 0.198D+01 Coeff: 0.990D-03-0.286D-02 0.590D-02-0.468D-02-0.832D-01 0.586D+00 Coeff: -0.149D+01 0.198D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.62D-05 DE=-3.56D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.473407727711503E-01 Delta-E= -0.000000000672 Rises=F Damp=F DIIS: error= 2.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.473407727711503E-01 IErMin= 9 ErrMin= 2.28D-07 ErrMax= 2.28D-07 EMaxC= 1.00D-01 BMatC= 2.74D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.752D-03-0.159D-02 0.197D-02 0.132D-01-0.114D+00 Coeff-Com: 0.356D+00-0.726D+00 0.147D+01 Coeff: -0.260D-03 0.752D-03-0.159D-02 0.197D-02 0.132D-01-0.114D+00 Coeff: 0.356D+00-0.726D+00 0.147D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=3.32D-06 DE=-6.72D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.473407727413075E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.473407727413075E-01 IErMin=10 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 2.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-04-0.183D-03 0.400D-03-0.651D-03-0.172D-02 0.215D-01 Coeff-Com: -0.799D-01 0.194D+00-0.562D+00 0.143D+01 Coeff: 0.627D-04-0.183D-03 0.400D-03-0.651D-03-0.172D-02 0.215D-01 Coeff: -0.799D-01 0.194D+00-0.562D+00 0.143D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=4.13D-07 DE=-2.98D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.473407727401707E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.29D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.473407727401707E-01 IErMin=11 ErrMin= 9.29D-09 ErrMax= 9.29D-09 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-04 0.554D-04-0.123D-03 0.223D-03 0.327D-03-0.580D-02 Coeff-Com: 0.238D-01-0.618D-01 0.194D+00-0.634D+00 0.148D+01 Coeff: -0.189D-04 0.554D-04-0.123D-03 0.223D-03 0.327D-03-0.580D-02 Coeff: 0.238D-01-0.618D-01 0.194D+00-0.634D+00 0.148D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.28D-07 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.473407727401991E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.03D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.473407727401707E-01 IErMin=12 ErrMin= 3.03D-09 ErrMax= 3.03D-09 EMaxC= 1.00D-01 BMatC= 7.09D-16 BMatP= 1.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-05-0.120D-04 0.275D-04-0.550D-04-0.258D-04 0.109D-02 Coeff-Com: -0.532D-02 0.158D-01-0.554D-01 0.204D+00-0.665D+00 0.151D+01 Coeff: 0.408D-05-0.120D-04 0.275D-04-0.550D-04-0.258D-04 0.109D-02 Coeff: -0.532D-02 0.158D-01-0.554D-01 0.204D+00-0.665D+00 0.151D+01 Gap= 0.365 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=4.95D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.93D-09 MaxDP=4.95D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.473407727402E-01 A.U. after 13 cycles Convg = 0.4926D-08 -V/T = 1.0010 KE=-4.958132967852D+01 PE=-1.689854135475D+02 EE= 9.888635238907D+01 Leave Link 502 at Thu May 7 12:09:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:09:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:09:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:09:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.10577814D-02 5.97797780D-02-1.60658521D-01 Cartesian Forces: Max 0.040182966 RMS 0.007841660 Leave Link 716 at Thu May 7 12:09:04 2009, MaxMem= 157286400 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: 0.047340772740 ONIOM: gridpoint 2 method: high system: model energy: -230.764340886361 ONIOM: gridpoint 3 method: low system: real energy: -0.014376335608 ONIOM: extrapolated energy = -230.826057994710 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 6.68738954D-02 4.97016153D-02-9.72432211D-02 ONIOM: Dipole moment (Debye): X= 0.1700 Y= 0.1263 Z= -0.2472 Tot= 0.3255 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:09:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.68738954D-02 4.97016153D-02-9.72432211D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003926982 0.002559761 0.001723609 2 1 -0.001344972 -0.000686358 0.000559668 3 1 0.000525509 0.001208190 -0.000267680 4 6 0.005117812 -0.001510215 0.000394846 5 1 0.000134750 -0.000525057 0.000871163 6 1 -0.000307548 0.000729440 0.000293597 7 6 0.000692551 -0.001465128 0.005711311 8 1 0.000192683 0.001266021 0.001063023 9 1 0.000979857 -0.000070434 -0.000391909 10 6 -0.003915966 -0.001517206 -0.003225351 11 1 -0.000218177 0.001815111 0.000966133 12 1 -0.000921149 -0.001797996 0.000268495 13 6 -0.001068499 0.001809265 0.001835581 14 1 0.000769980 0.000033164 -0.001872363 15 1 -0.000906717 -0.000776196 0.000354432 16 6 -0.000590400 -0.001049127 -0.000615162 17 1 -0.000059128 0.000949050 -0.000524785 18 1 0.001001496 0.000126494 0.001882780 19 6 -0.000603683 -0.001873300 0.001880869 20 1 -0.000375742 -0.001057027 -0.003121590 21 1 0.000520725 -0.000243639 0.000644599 22 6 -0.003208101 0.001459856 0.002465676 23 1 0.002536865 0.000848469 0.000250211 24 1 0.000612195 0.000703890 -0.001471291 25 6 -0.003014573 -0.001635487 -0.004359605 26 1 0.000295361 -0.000361974 0.001661510 27 1 0.002203636 0.000125473 -0.000222936 28 6 0.001048594 0.000614568 -0.001320084 29 1 -0.000940081 -0.000078761 0.002612425 30 1 0.000283472 -0.000358713 0.001991468 31 6 -0.002361968 0.002470722 -0.003647531 32 6 -0.000239214 -0.000315428 0.000845388 33 6 0.003597093 0.000784440 0.001398024 34 6 0.000342555 0.000460503 -0.002819274 35 1 0.000204727 0.000036804 -0.000352227 36 6 -0.001993039 -0.000677476 -0.001010074 37 1 0.000321590 0.000261590 -0.000403977 38 6 -0.003252232 -0.002170778 -0.003539157 39 1 -0.000160498 -0.000017386 0.000061670 40 1 0.000173255 -0.000075126 -0.000571481 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711311 RMS 0.001687821 Leave Link 716 at Thu May 7 12:09:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007571157 RMS 0.001214313 Search for a local minimum. Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12143D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-02 DEPred=-1.33D-02 R= 8.14D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 1.4270D+00 1.6763D+00 Trust test= 8.14D-01 RLast= 5.59D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00240 0.00256 0.00270 0.00403 Eigenvalues --- 0.00449 0.00563 0.01005 0.01538 0.01689 Eigenvalues --- 0.01761 0.01899 0.01910 0.02009 0.02193 Eigenvalues --- 0.02363 0.02371 0.02443 0.02635 0.02989 Eigenvalues --- 0.03056 0.03109 0.03180 0.03807 0.03856 Eigenvalues --- 0.04098 0.04472 0.04577 0.04632 0.04695 Eigenvalues --- 0.04791 0.05007 0.05028 0.05184 0.05407 Eigenvalues --- 0.05644 0.06571 0.07312 0.07805 0.08037 Eigenvalues --- 0.08094 0.08972 0.09355 0.09472 0.09535 Eigenvalues --- 0.09844 0.10050 0.10245 0.10730 0.11273 Eigenvalues --- 0.11912 0.12232 0.12697 0.12903 0.13208 Eigenvalues --- 0.13329 0.13814 0.15506 0.15822 0.15886 Eigenvalues --- 0.15909 0.15952 0.18276 0.20744 0.21857 Eigenvalues --- 0.21940 0.22091 0.22456 0.22583 0.23369 Eigenvalues --- 0.23732 0.24594 0.25299 0.26553 0.26642 Eigenvalues --- 0.27024 0.27293 0.28039 0.28215 0.28910 Eigenvalues --- 0.29991 0.30208 0.32524 0.36979 0.37147 Eigenvalues --- 0.37163 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37261 0.39502 0.41004 0.41300 0.44181 Eigenvalues --- 0.46590 0.47872 0.50357 0.581851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.83841887D-03 EMin= 2.28974221D-03 Quartic linear search produced a step of 0.07039. Iteration 1 RMS(Cart)= 0.07570569 RMS(Int)= 0.00256942 Iteration 2 RMS(Cart)= 0.00335043 RMS(Int)= 0.00021498 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00021495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12655 -0.00019 0.00018 0.00036 0.00055 2.12710 R2 2.12492 -0.00084 0.00030 -0.00120 -0.00091 2.12401 R3 2.89439 -0.00504 0.00234 -0.01839 -0.01635 2.87804 R4 2.80247 -0.00757 0.00271 -0.02288 -0.02025 2.78222 R5 2.11816 -0.00011 0.00034 0.00089 0.00123 2.11939 R6 2.12409 -0.00020 0.00046 0.00076 0.00122 2.12531 R7 2.89503 -0.00557 0.00267 -0.01946 -0.01682 2.87821 R8 2.12171 -0.00155 -0.00001 -0.00353 -0.00354 2.11817 R9 2.11804 -0.00002 0.00021 0.00067 0.00088 2.11892 R10 2.86772 -0.00690 0.00050 -0.02066 -0.02010 2.84762 R11 2.12239 -0.00099 -0.00010 -0.00126 -0.00136 2.12103 R12 2.12546 -0.00091 -0.00020 -0.00203 -0.00223 2.12324 R13 2.86068 -0.00045 0.00137 -0.00485 -0.00351 2.85716 R14 2.11735 0.00075 0.00035 0.00310 0.00346 2.12081 R15 2.11382 0.00000 0.00023 0.00060 0.00083 2.11465 R16 2.89333 -0.00111 0.00329 -0.00567 -0.00225 2.89109 R17 2.11597 0.00051 0.00017 0.00208 0.00224 2.11821 R18 2.11580 0.00111 0.00025 0.00373 0.00398 2.11978 R19 2.85439 -0.00056 0.00221 -0.00120 0.00135 2.85574 R20 2.12107 -0.00011 0.00010 0.00103 0.00113 2.12220 R21 2.12828 -0.00014 0.00013 0.00013 0.00026 2.12855 R22 2.85595 -0.00155 0.00117 -0.00167 -0.00033 2.85562 R23 2.13722 -0.00082 0.00026 -0.00079 -0.00053 2.13669 R24 2.11986 0.00112 0.00020 0.00368 0.00388 2.12374 R25 2.87624 -0.00265 0.00118 -0.00613 -0.00500 2.87124 R26 2.12428 0.00149 0.00024 0.00486 0.00510 2.12938 R27 2.12619 0.00133 0.00032 0.00456 0.00487 2.13107 R28 2.87518 -0.00007 0.00067 0.00064 0.00117 2.87635 R29 2.12296 0.00258 0.00031 0.00782 0.00813 2.13109 R30 2.14137 -0.00094 0.00020 -0.00149 -0.00129 2.14008 R31 2.78034 0.00008 0.00070 -0.00002 0.00070 2.78104 R32 2.64483 0.00071 0.00030 0.00140 0.00189 2.64672 R33 2.66991 -0.00195 -0.00037 -0.00506 -0.00554 2.66437 R34 2.64805 0.00009 0.00010 -0.00062 -0.00053 2.64752 R35 2.03385 0.00006 0.00001 0.00033 0.00035 2.03419 R36 2.62243 0.00206 -0.00018 0.00301 0.00280 2.62523 R37 2.03402 0.00012 0.00001 0.00035 0.00036 2.03437 R38 2.65763 -0.00144 0.00042 -0.00323 -0.00302 2.65461 R39 2.03341 -0.00001 0.00004 0.00013 0.00016 2.03358 R40 2.65565 0.00007 0.00062 0.00114 0.00185 2.65749 R41 2.03327 -0.00006 -0.00005 -0.00021 -0.00026 2.03301 A1 1.87467 -0.00056 -0.00156 -0.00462 -0.00633 1.86834 A2 1.87507 0.00180 -0.00072 0.01420 0.01367 1.88874 A3 1.89829 0.00069 -0.00096 0.00778 0.00734 1.90563 A4 1.89419 -0.00017 -0.00017 -0.00481 -0.00449 1.88970 A5 1.91738 0.00127 0.00085 0.00569 0.00667 1.92405 A6 1.99997 -0.00291 0.00235 -0.01751 -0.01635 1.98362 A7 1.91201 -0.00035 0.00064 -0.00652 -0.00585 1.90617 A8 1.86265 -0.00034 -0.00068 0.00250 0.00223 1.86488 A9 2.04578 0.00034 0.00042 -0.00022 -0.00072 2.04506 A10 1.87566 -0.00002 -0.00136 -0.00573 -0.00720 1.86846 A11 1.89046 -0.00028 -0.00035 -0.00349 -0.00346 1.88700 A12 1.87019 0.00065 0.00115 0.01346 0.01474 1.88493 A13 1.90901 0.00060 0.00023 0.01167 0.01202 1.92103 A14 1.87996 0.00083 0.00131 0.00521 0.00651 1.88647 A15 1.94961 -0.00080 -0.00019 -0.00024 -0.00073 1.94888 A16 1.87912 -0.00021 -0.00101 -0.00572 -0.00685 1.87227 A17 1.91691 0.00052 0.00034 0.00263 0.00277 1.91968 A18 1.92753 -0.00091 -0.00067 -0.01355 -0.01392 1.91361 A19 1.83081 0.00158 -0.00078 0.01763 0.01674 1.84755 A20 1.90277 0.00012 -0.00101 -0.00226 -0.00322 1.89955 A21 2.07484 -0.00337 0.00234 -0.01947 -0.01691 2.05793 A22 1.89645 -0.00130 -0.00149 -0.01611 -0.01759 1.87886 A23 1.87492 0.00092 0.00012 0.00642 0.00662 1.88154 A24 1.87794 0.00205 0.00054 0.01281 0.01318 1.89112 A25 1.90334 0.00063 -0.00041 0.00892 0.00820 1.91153 A26 1.94405 -0.00071 0.00020 -0.01241 -0.01209 1.93195 A27 1.92033 -0.00016 0.00126 0.00495 0.00625 1.92658 A28 1.88417 -0.00033 -0.00159 -0.00738 -0.00890 1.87527 A29 1.89219 0.00052 -0.00099 0.01086 0.00985 1.90204 A30 1.91863 0.00009 0.00146 -0.00441 -0.00310 1.91553 A31 1.91025 0.00050 -0.00109 -0.00206 -0.00324 1.90701 A32 1.89306 0.00113 0.00005 0.01247 0.01233 1.90539 A33 1.93797 -0.00164 0.00429 0.00040 0.00512 1.94308 A34 1.88396 -0.00051 -0.00158 -0.00771 -0.00925 1.87471 A35 1.90956 0.00084 -0.00088 0.00089 -0.00031 1.90926 A36 1.92814 -0.00029 -0.00084 -0.00416 -0.00509 1.92305 A37 1.90297 -0.00015 0.00198 0.00540 0.00782 1.91079 A38 1.87303 0.00189 0.00060 0.00423 0.00457 1.87760 A39 2.10447 -0.00352 -0.00076 -0.02403 -0.02514 2.07934 A40 1.86762 -0.00118 -0.00166 -0.01588 -0.01757 1.85005 A41 1.83009 0.00255 -0.00079 0.03396 0.03336 1.86346 A42 1.87371 0.00049 0.00040 -0.00411 -0.00371 1.87000 A43 1.81486 0.00038 0.00064 0.01809 0.01868 1.83354 A44 1.91297 0.00026 -0.00058 -0.01746 -0.01811 1.89486 A45 2.13517 -0.00101 0.00151 0.00968 0.01070 2.14587 A46 1.86712 -0.00059 -0.00168 -0.01424 -0.01581 1.85131 A47 1.85948 0.00057 -0.00014 0.01129 0.01064 1.87012 A48 1.85847 0.00037 -0.00014 -0.00902 -0.00888 1.84959 A49 1.83621 -0.00032 0.00014 0.00421 0.00458 1.84079 A50 1.87542 -0.00009 -0.00058 -0.01416 -0.01480 1.86062 A51 2.17380 0.00012 0.00293 0.02174 0.02399 2.19779 A52 1.86000 -0.00032 -0.00195 -0.01373 -0.01579 1.84421 A53 1.87846 0.00057 -0.00135 -0.00408 -0.00569 1.87277 A54 1.82075 -0.00004 0.00014 0.00048 0.00106 1.82181 A55 1.85735 0.00093 -0.00144 0.00213 0.00108 1.85843 A56 1.84473 0.00051 0.00124 0.00491 0.00599 1.85072 A57 2.13083 -0.00084 0.00137 0.00743 0.00806 2.13890 A58 1.85949 -0.00068 -0.00185 -0.01339 -0.01527 1.84422 A59 1.90184 0.00012 -0.00074 -0.01212 -0.01283 1.88901 A60 1.85330 -0.00009 0.00113 0.00840 0.00973 1.86303 A61 2.17554 -0.00069 -0.00029 -0.00357 -0.00454 2.17100 A62 2.04107 -0.00009 0.00029 0.00428 0.00444 2.04550 A63 2.05912 0.00083 0.00010 0.00492 0.00472 2.06384 A64 2.09220 0.00027 0.00039 0.00299 0.00350 2.09571 A65 2.09782 -0.00015 -0.00018 -0.00108 -0.00134 2.09648 A66 2.08640 -0.00011 -0.00029 -0.00088 -0.00126 2.08515 A67 2.11422 -0.00094 0.00019 -0.00410 -0.00409 2.11013 A68 2.08607 0.00034 -0.00012 0.00166 0.00158 2.08764 A69 2.07807 0.00063 0.00000 0.00371 0.00376 2.08183 A70 2.10843 -0.00071 0.00017 -0.00270 -0.00286 2.10557 A71 2.07564 0.00054 -0.00021 0.00317 0.00300 2.07864 A72 2.09082 0.00027 -0.00006 0.00233 0.00233 2.09315 A73 2.09249 -0.00011 0.00059 0.00327 0.00391 2.09640 A74 2.08421 0.00039 -0.00057 -0.00021 -0.00081 2.08340 A75 2.10102 -0.00028 -0.00011 -0.00293 -0.00305 2.09797 A76 2.09961 0.00022 -0.00089 -0.00140 -0.00224 2.09737 A77 2.10988 -0.00125 0.00089 -0.00707 -0.00649 2.10339 A78 2.06195 0.00098 -0.00046 0.00480 0.00410 2.06604 D1 -3.11003 -0.00050 -0.00070 -0.04380 -0.04424 3.12892 D2 1.14758 -0.00011 0.00094 -0.03510 -0.03403 1.11354 D3 -0.94774 -0.00091 -0.00031 -0.05433 -0.05447 -1.00221 D4 1.15119 -0.00070 0.00161 -0.04337 -0.04165 1.10954 D5 -0.87439 -0.00031 0.00325 -0.03467 -0.03144 -0.90583 D6 -2.96971 -0.00112 0.00201 -0.05390 -0.05188 -3.02159 D7 -0.99882 -0.00018 -0.00093 -0.03485 -0.03567 -1.03448 D8 -3.02440 0.00020 0.00071 -0.02616 -0.02546 -3.04986 D9 1.16347 -0.00060 -0.00054 -0.04539 -0.04590 1.11757 D10 -0.16110 0.00027 0.00978 0.08351 0.09332 -0.06778 D11 2.81336 0.00001 0.00585 0.05801 0.06386 2.87722 D12 1.88622 0.00072 0.00782 0.08570 0.09381 1.98003 D13 -1.42251 0.00046 0.00389 0.06020 0.06435 -1.35816 D14 -2.25947 -0.00062 0.00984 0.07119 0.08136 -2.17811 D15 0.71498 -0.00088 0.00591 0.04569 0.05190 0.76688 D16 1.15536 -0.00035 0.00059 -0.04329 -0.04248 1.11289 D17 -3.09021 0.00019 0.00023 -0.04095 -0.04044 -3.13065 D18 -0.97057 -0.00089 0.00013 -0.05446 -0.05386 -1.02443 D19 -2.95466 -0.00080 0.00147 -0.05526 -0.05383 -3.00849 D20 -0.91705 -0.00027 0.00111 -0.05292 -0.05179 -0.96884 D21 1.20259 -0.00134 0.00102 -0.06643 -0.06521 1.13738 D22 -0.93597 -0.00063 0.00031 -0.05676 -0.05640 -0.99236 D23 1.10164 -0.00010 -0.00005 -0.05442 -0.05436 1.04729 D24 -3.06190 -0.00117 -0.00014 -0.06793 -0.06778 -3.12968 D25 1.07045 0.00007 -0.00189 0.02738 0.02549 1.09595 D26 -0.95804 0.00070 0.00076 0.03797 0.03876 -0.91928 D27 -3.11762 0.00040 -0.00090 0.03750 0.03656 -3.08106 D28 -1.05092 -0.00051 -0.00228 0.01095 0.00878 -1.04214 D29 -3.07942 0.00012 0.00037 0.02154 0.02205 -3.05737 D30 1.04419 -0.00018 -0.00128 0.02107 0.01985 1.06403 D31 -3.12085 -0.00002 -0.00082 0.02469 0.02392 -3.09694 D32 1.13384 0.00061 0.00183 0.03528 0.03719 1.17102 D33 -1.02574 0.00031 0.00017 0.03481 0.03498 -0.99076 D34 1.24402 -0.00071 -0.00019 0.01263 0.01251 1.25653 D35 -0.83371 -0.00027 0.00191 0.02365 0.02569 -0.80803 D36 -2.96590 0.00020 -0.00089 0.03422 0.03348 -2.93242 D37 -2.96676 -0.00012 0.00038 0.02818 0.02858 -2.93817 D38 1.23870 0.00032 0.00249 0.03920 0.04176 1.28046 D39 -0.89349 0.00080 -0.00031 0.04977 0.04956 -0.84394 D40 -0.92771 -0.00011 -0.00101 0.01923 0.01824 -0.90947 D41 -3.00544 0.00032 0.00109 0.03025 0.03142 -2.97402 D42 1.14556 0.00080 -0.00171 0.04083 0.03921 1.18477 D43 -3.01106 -0.00020 0.00760 0.08965 0.09744 -2.91362 D44 -0.95962 0.00011 0.00509 0.08638 0.09155 -0.86807 D45 1.16216 -0.00053 0.00666 0.08964 0.09669 1.25885 D46 -0.93097 0.00078 0.00726 0.10994 0.11730 -0.81368 D47 1.12047 0.00110 0.00475 0.10667 0.11141 1.23188 D48 -3.04093 0.00045 0.00632 0.10993 0.11654 -2.92439 D49 1.12495 0.00074 0.00561 0.10490 0.11054 1.23549 D50 -3.10680 0.00106 0.00310 0.10162 0.10465 -3.00215 D51 -0.98502 0.00041 0.00467 0.10489 0.10979 -0.87523 D52 -0.90743 0.00107 0.00325 0.06445 0.06769 -0.83974 D53 1.10967 0.00062 0.00262 0.05081 0.05346 1.16313 D54 -3.02375 0.00035 0.00314 0.03072 0.03379 -2.98995 D55 -3.01780 0.00095 0.00245 0.06619 0.06867 -2.94913 D56 -1.00069 0.00049 0.00182 0.05254 0.05443 -0.94626 D57 1.14907 0.00022 0.00234 0.03246 0.03477 1.18384 D58 1.19369 0.00122 0.00552 0.07763 0.08321 1.27690 D59 -3.07239 0.00077 0.00488 0.06398 0.06897 -3.00341 D60 -0.92262 0.00050 0.00541 0.04390 0.04931 -0.87331 D61 3.11225 -0.00045 0.00191 0.00753 0.00971 3.12196 D62 -1.17972 -0.00082 0.00006 -0.00727 -0.00705 -1.18678 D63 1.01220 -0.00089 0.00060 -0.03005 -0.02935 0.98285 D64 0.96075 -0.00001 0.00046 -0.01279 -0.01210 0.94865 D65 2.95196 -0.00038 -0.00140 -0.02758 -0.02886 2.92310 D66 -1.13929 -0.00046 -0.00086 -0.05036 -0.05116 -1.19046 D67 -1.02149 -0.00005 0.00254 -0.00859 -0.00585 -1.02735 D68 0.96972 -0.00042 0.00068 -0.02338 -0.02262 0.94710 D69 -3.12154 -0.00049 0.00122 -0.04616 -0.04492 3.11673 D70 2.60245 -0.00087 -0.00339 -0.05528 -0.05834 2.54411 D71 -1.70359 -0.00142 -0.00579 -0.07501 -0.08041 -1.78400 D72 0.42736 -0.00147 -0.00388 -0.07116 -0.07470 0.35265 D73 0.52374 -0.00120 -0.00515 -0.09683 -0.10189 0.42185 D74 2.50089 -0.00176 -0.00756 -0.11656 -0.12397 2.37692 D75 -1.65135 -0.00181 -0.00564 -0.11270 -0.11826 -1.76961 D76 -1.46463 -0.00096 -0.00311 -0.08164 -0.08464 -1.54926 D77 0.51253 -0.00152 -0.00551 -0.10138 -0.10672 0.40581 D78 2.64347 -0.00157 -0.00360 -0.09752 -0.10101 2.54246 D79 2.68384 -0.00068 -0.00387 -0.01485 -0.01862 2.66522 D80 -1.62672 -0.00083 -0.00602 -0.02688 -0.03276 -1.65948 D81 0.48854 -0.00109 -0.00252 -0.00562 -0.00783 0.48071 D82 0.52714 -0.00091 -0.00512 -0.03505 -0.04004 0.48710 D83 2.49977 -0.00105 -0.00727 -0.04707 -0.05418 2.44559 D84 -1.66816 -0.00131 -0.00377 -0.02581 -0.02925 -1.69741 D85 -1.44424 -0.00076 -0.00241 -0.01811 -0.02045 -1.46468 D86 0.52839 -0.00090 -0.00456 -0.03013 -0.03458 0.49381 D87 2.64364 -0.00117 -0.00106 -0.00887 -0.00965 2.63399 D88 0.49616 0.00043 -0.00237 0.05497 0.05272 0.54888 D89 -2.51140 -0.00007 -0.00324 0.00429 0.00123 -2.51017 D90 -1.67903 -0.00034 -0.00071 0.05766 0.05716 -1.62187 D91 1.59660 -0.00084 -0.00158 0.00698 0.00568 1.60227 D92 2.60735 0.00044 0.00120 0.07466 0.07601 2.68337 D93 -0.40020 -0.00006 0.00033 0.02398 0.02452 -0.37568 D94 -2.79970 -0.00083 -0.00362 -0.06439 -0.06798 -2.86768 D95 0.21662 -0.00077 -0.00437 -0.05500 -0.05934 0.15728 D96 0.20658 -0.00039 -0.00272 -0.01328 -0.01602 0.19056 D97 -3.06028 -0.00033 -0.00347 -0.00389 -0.00739 -3.06767 D98 2.81189 0.00135 0.00407 0.07053 0.07466 2.88656 D99 -0.22330 0.00087 0.00326 0.05633 0.05973 -0.16357 D100 -0.20489 0.00100 0.00329 0.02401 0.02717 -0.17771 D101 3.04311 0.00052 0.00248 0.00981 0.01224 3.05535 D102 -0.00257 -0.00055 0.00008 -0.01611 -0.01597 -0.01853 D103 3.00065 0.00025 -0.00069 0.00724 0.00649 3.00714 D104 -3.01971 -0.00061 0.00081 -0.02542 -0.02454 -3.04425 D105 -0.01650 0.00020 0.00005 -0.00207 -0.00208 -0.01858 D106 -0.00495 -0.00030 -0.00109 -0.00369 -0.00466 -0.00961 D107 -3.03481 -0.00026 -0.00018 -0.00484 -0.00495 -3.03976 D108 3.03072 0.00016 -0.00029 0.01032 0.01010 3.04081 D109 0.00086 0.00020 0.00062 0.00918 0.00981 0.01067 D110 2.77160 0.00072 -0.00149 0.01040 0.00864 2.78023 D111 -0.20737 0.00119 0.00226 0.03632 0.03846 -0.16892 D112 -0.23042 -0.00011 -0.00071 -0.01320 -0.01405 -0.24448 D113 3.07379 0.00035 0.00304 0.01271 0.01577 3.08956 D114 -2.76818 -0.00033 0.00220 -0.00018 0.00207 -2.76611 D115 0.20979 -0.00065 -0.00168 -0.02569 -0.02744 0.18235 D116 0.26058 -0.00033 0.00126 0.00116 0.00252 0.26310 D117 -3.04463 -0.00065 -0.00262 -0.02436 -0.02699 -3.07163 Item Value Threshold Converged? Maximum Force 0.007571 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.369387 0.001800 NO RMS Displacement 0.075575 0.001200 NO Predicted change in Energy=-3.087967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:09:05 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.256186 1.241162 1.499570 2 1 0 0.078849 0.278167 1.022713 3 1 0 -1.306071 1.079218 1.866786 4 6 0 -0.287387 2.319267 0.424293 5 1 0 -0.632411 3.284541 0.879310 6 1 0 -1.067435 2.010246 -0.324645 7 6 0 1.008605 2.587547 -0.329505 8 1 0 1.309992 1.678535 -0.911956 9 1 0 0.817685 3.408579 -1.068921 10 6 0 2.120479 2.993998 0.602842 11 1 0 2.290004 2.114789 1.279630 12 1 0 1.766127 3.849962 1.238582 13 6 0 3.451772 3.372319 -0.005855 14 1 0 3.361638 4.368036 -0.515701 15 1 0 3.758946 2.625399 -0.780433 16 6 0 4.526800 3.464221 1.078790 17 1 0 5.434322 3.970013 0.658063 18 1 0 4.147336 4.101283 1.920488 19 6 0 4.908152 2.095024 1.592174 20 1 0 3.978283 1.510631 1.826713 21 1 0 5.416190 1.545438 0.750400 22 6 0 5.807641 1.986960 2.801617 23 1 0 5.918417 0.877088 2.986998 24 1 0 6.830341 2.359200 2.521391 25 6 0 5.478614 2.633535 4.136624 26 1 0 5.882721 1.930315 4.918867 27 1 0 6.110895 3.564563 4.208326 28 6 0 4.097687 3.077927 4.597429 29 1 0 4.103942 3.025058 5.723898 30 1 0 4.022360 4.178971 4.343372 31 6 0 2.860007 2.445542 4.113669 32 6 0 2.751084 1.098159 3.747158 33 6 0 1.741953 3.282352 3.919769 34 6 0 1.650073 0.660779 2.999298 35 1 0 3.561322 0.417485 3.944491 36 6 0 0.641528 2.845739 3.192894 37 1 0 1.773405 4.301028 4.266550 38 6 0 0.634914 1.557941 2.627943 39 1 0 1.642051 -0.346115 2.619640 40 1 0 -0.156904 3.534485 2.979510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125612 0.000000 3 H 1.123980 1.808907 0.000000 4 C 1.522992 2.158316 2.157828 0.000000 5 H 2.168332 3.092691 2.508461 1.121533 0.000000 6 H 2.139480 2.475770 2.392933 1.124667 1.806262 7 C 2.599608 2.833050 3.529372 1.523083 2.154058 8 H 2.908550 2.686947 3.863207 2.178926 3.092057 9 H 3.528178 3.836703 4.307509 2.153480 2.431824 10 C 3.086275 3.423490 4.123734 2.506983 2.781951 11 H 2.700866 2.885895 3.787995 2.723299 3.173182 12 H 3.311148 3.956163 4.184502 2.687567 2.490333 13 C 4.533992 4.691304 5.603763 3.908357 4.179925 14 H 5.189153 5.465386 6.187089 4.289106 4.367201 15 H 4.820354 4.722705 5.920544 4.232954 4.740594 16 C 5.291125 5.471595 6.350713 4.991561 5.166191 17 H 6.366840 6.514890 7.433075 5.959662 6.109343 18 H 5.267682 5.654627 6.235015 5.008089 4.959546 19 C 5.235269 5.191090 6.302684 5.329902 5.711476 20 H 4.255628 4.167850 5.302086 4.562524 5.030192 21 H 5.729720 5.492480 6.830261 5.765063 6.294972 22 C 6.246723 6.237270 7.232068 6.550685 6.844943 23 H 6.361660 6.190127 7.313614 6.867267 7.290509 24 H 7.246585 7.222145 8.262449 7.420342 7.697100 25 C 6.463798 6.663457 7.321203 6.864906 6.955467 26 H 7.060645 7.182934 7.856100 7.643476 7.784529 27 H 7.298991 7.571929 8.165239 7.537087 7.525485 28 C 5.650367 6.063688 6.375881 6.100780 6.020043 29 H 6.327554 6.771109 6.923283 6.918650 6.780147 30 H 5.918098 6.464853 6.643351 6.114867 5.870827 31 C 4.242016 4.688962 4.926614 4.851137 4.833422 32 C 3.757097 3.903310 4.471763 4.665281 4.944983 33 C 3.743845 4.492658 4.284739 4.155010 3.857719 34 C 2.493963 2.553825 3.193190 3.624222 4.072862 35 H 4.607543 4.547947 5.333504 5.551679 5.933190 36 C 2.499580 3.408624 2.944877 2.967357 2.677338 37 H 4.597630 5.438512 5.061828 4.789278 4.277217 38 C 1.472289 2.126921 2.139149 2.507256 2.764955 39 H 2.716120 2.320238 3.360028 3.955571 4.624239 40 H 2.731192 3.806343 2.930372 2.832475 2.167814 6 7 8 9 10 6 H 0.000000 7 C 2.154818 0.000000 8 H 2.471260 1.120886 0.000000 9 H 2.462308 1.121285 1.805562 0.000000 10 C 3.462773 1.506897 2.163780 2.159616 0.000000 11 H 3.722502 2.110639 2.440038 3.058971 1.122403 12 H 3.722540 2.150913 3.089978 2.533561 1.123568 13 C 4.730761 2.586442 2.877002 2.840746 1.511945 14 H 5.021191 2.956616 3.405831 2.774582 2.163237 15 H 4.886728 2.787319 2.628921 3.057386 2.175750 16 C 5.948036 3.889672 4.183252 4.286407 2.497601 17 H 6.861432 4.740620 4.972518 4.960950 3.455027 18 H 6.050363 4.147951 4.684332 4.528022 2.659026 19 C 6.276067 4.375145 4.403508 5.053590 3.091609 20 H 5.507924 3.824659 3.827307 4.687887 2.673887 21 H 6.588563 4.656071 4.431930 5.284645 3.603028 22 C 7.552531 5.761543 5.840770 6.473154 4.409524 23 H 7.813652 6.166938 6.089478 6.991165 4.958814 24 H 8.402176 6.486322 6.536469 7.081212 5.125095 25 C 7.946204 6.318972 6.616463 7.030124 4.888211 26 H 8.706634 7.192661 7.414293 7.980819 5.823569 27 H 8.630883 6.897814 7.267947 7.476078 5.408186 28 C 7.214239 5.835888 6.331103 6.555553 4.457928 29 H 8.022334 6.812944 7.324877 7.555723 5.491839 30 H 7.238768 5.783695 6.420871 6.336905 4.360375 31 C 5.942467 4.815563 5.314861 5.653119 3.629546 32 C 5.656197 4.676932 4.911305 5.680729 3.725398 33 C 5.246519 4.367709 5.109244 5.075158 3.350885 34 C 4.500500 3.899339 4.055784 4.979325 3.377601 35 H 6.495214 5.430707 5.499438 6.450465 4.458819 36 C 3.998960 3.550873 4.319606 4.302428 2.986243 37 H 5.864906 4.964339 5.823156 5.493371 3.905323 38 C 3.438073 3.153765 3.605712 4.138245 2.893130 39 H 4.643551 4.207741 4.084316 5.327550 3.930995 40 H 3.750975 3.633825 4.554101 4.165990 3.335738 11 12 13 14 15 11 H 0.000000 12 H 1.812997 0.000000 13 C 2.140925 2.148992 0.000000 14 H 3.073879 2.427255 1.122283 0.000000 15 H 2.581157 3.089871 1.119024 1.806854 0.000000 16 C 2.620031 2.792068 1.529897 2.171838 2.179433 17 H 3.703369 3.715787 2.174519 2.414987 2.585371 18 H 2.794019 2.489642 2.173936 2.573615 3.102266 19 C 2.636811 3.616235 2.511219 3.464307 2.689095 20 H 1.874725 3.272920 2.664846 3.745920 2.843945 21 H 3.221379 4.344204 2.787177 3.713657 2.501244 22 C 3.834913 4.716746 3.918066 4.759943 4.175624 23 H 4.196712 5.397819 4.611690 5.567112 4.681179 24 H 4.713425 5.432701 4.339138 5.029041 4.517341 25 C 4.312627 4.864247 4.670548 5.397611 5.209104 26 H 5.117197 5.846015 5.678185 6.467834 6.121730 27 H 5.027755 5.270469 4.986704 5.524528 5.594766 28 C 3.899122 4.161017 4.657693 5.324495 5.407488 29 H 4.885743 5.124832 5.777195 6.425511 6.525723 30 H 4.080248 3.852085 4.460049 4.907432 5.360629 31 C 2.909653 3.381581 4.263752 5.037726 4.979224 32 C 2.708288 3.851690 4.443858 5.407109 4.883372 33 C 2.938349 2.740716 4.282767 4.845150 5.156718 34 C 2.341135 3.644787 4.430520 5.387803 4.753255 35 H 3.405669 4.725100 4.934398 5.961547 5.219085 36 C 2.629133 2.468304 4.290309 4.844591 5.055113 37 H 3.737407 3.061390 4.683254 5.039534 5.676455 38 C 2.206208 2.909180 4.261872 5.021370 4.745111 39 H 2.876024 4.419250 4.898475 5.916972 4.987147 40 H 3.300377 2.613121 4.686282 5.029060 5.504316 16 17 18 19 20 16 C 0.000000 17 H 1.120908 0.000000 18 H 1.121738 1.807563 0.000000 19 C 1.511190 2.159862 2.170647 0.000000 20 H 2.162585 3.087775 2.597855 1.123022 0.000000 21 H 2.140230 2.426400 3.084062 1.126379 1.796451 22 C 2.605953 2.943925 2.829022 1.511129 2.126941 23 H 3.503016 3.901855 3.830092 2.109393 2.347713 24 H 2.934020 2.831180 3.254912 2.151290 3.055631 25 C 3.308525 3.726731 2.972851 2.662639 2.974490 26 H 4.351734 4.745091 4.088391 3.470418 3.655740 27 H 3.509049 3.636827 3.062325 3.232706 3.799835 28 C 3.565695 4.254529 2.866310 3.264125 3.185521 29 H 4.684944 5.322174 3.952982 4.310784 4.182981 30 H 3.379767 3.952064 2.427348 3.563222 3.668181 31 C 3.609210 4.570812 3.034590 3.267369 2.711968 32 C 3.983918 4.998982 3.782194 3.207901 2.316087 33 C 3.982412 4.974454 3.233208 4.105150 3.538509 34 C 4.452325 5.545535 4.386025 3.827810 2.741854 35 H 4.292668 5.189335 4.243863 3.187708 2.419465 36 C 4.466239 5.537169 3.935238 4.618436 3.844854 37 H 4.294560 5.151026 3.343569 4.673904 4.312843 38 C 4.602234 5.721263 4.393881 4.429654 3.438361 39 H 5.021419 6.071084 5.152146 4.205027 3.087753 40 H 5.055171 6.069647 4.468698 5.445322 4.746019 21 22 23 24 25 21 H 0.000000 22 C 2.134401 0.000000 23 H 2.387738 1.130687 0.000000 24 H 2.407995 1.123835 1.801403 0.000000 25 C 3.557297 1.519395 2.144801 2.124007 0.000000 26 H 4.212113 2.119338 2.200609 2.613392 1.126821 27 H 4.064078 2.135328 2.958245 2.194596 1.127712 28 C 4.345872 2.709076 3.279061 3.506266 1.522099 29 H 5.352284 3.538356 3.923865 4.258248 2.135990 30 H 4.667730 3.220117 4.041932 3.809979 2.133493 31 C 4.319240 3.258884 3.617086 4.278594 2.625447 32 C 4.035270 3.320625 3.264768 4.442192 3.154121 33 C 5.153812 4.411136 4.908992 5.357179 3.798766 34 C 4.474796 4.368433 4.273839 5.472496 4.454548 35 H 3.861999 2.969068 2.585329 4.059798 2.936631 36 C 5.518510 5.251602 5.635915 6.244121 4.932855 37 H 5.764241 4.876065 5.526459 5.691124 4.065217 38 C 5.136724 5.193393 5.339278 6.247935 5.185986 39 H 4.616942 4.777917 4.463012 5.852071 5.089083 40 H 6.323339 6.164599 6.631089 7.100195 5.823202 26 27 28 29 30 26 H 0.000000 27 H 1.796579 0.000000 28 C 2.146318 2.107420 0.000000 29 H 2.238435 2.572136 1.127726 0.000000 30 H 2.974658 2.181218 1.132483 1.801116 0.000000 31 C 3.170269 3.439395 1.471661 2.115668 2.099667 32 C 3.445655 4.193346 2.540823 3.074194 3.385707 33 C 4.469022 4.387546 2.459776 2.983299 2.486688 34 C 4.817861 5.458263 3.793078 4.362881 4.451062 35 H 2.937168 4.058821 2.791410 3.203149 3.810569 36 C 5.593486 5.609080 3.737869 4.292603 3.811972 37 H 4.788766 4.399953 2.647215 3.030406 2.253574 38 C 5.738160 6.042393 4.263805 4.875605 4.613814 39 H 5.334029 6.147185 4.654660 5.202127 5.395694 40 H 6.543053 6.387189 4.574675 5.093720 4.443166 31 32 33 34 35 31 C 0.000000 32 C 1.400585 0.000000 33 C 1.409926 2.412227 0.000000 34 C 2.427168 1.401007 2.779992 0.000000 35 H 2.152553 1.076449 3.393844 2.146033 0.000000 36 C 2.435083 2.794901 1.389213 2.414268 3.871242 37 H 2.155668 3.388805 1.076545 3.856495 4.287457 38 C 2.818910 2.437667 2.422384 1.404760 3.405555 39 H 3.392475 2.141769 3.855656 1.076122 2.453959 40 H 3.402038 3.870577 2.133850 3.394664 4.946927 36 37 38 39 40 36 C 0.000000 37 H 2.133483 0.000000 38 C 1.406285 3.392009 0.000000 39 H 3.393758 4.932089 2.154025 0.000000 40 H 1.075824 2.443389 2.158079 4.292412 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): 0.7934376 0.4546049 0.3498694 Leave Link 202 at Thu May 7 12:09:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:09:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 562.400680532 ECS= 6.586384667 EG= 0.707850933 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.694916132 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 657.1347676401 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:09:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:09:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:09:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:09:06 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.927665991628146E-02 DIIS: error= 1.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.927665991628146E-02 IErMin= 1 ErrMin= 1.04D-02 ErrMax= 1.04D-02 EMaxC= 1.00D-01 BMatC= 5.56D-03 BMatP= 5.56D-03 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-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=1.63D-03 MaxDP=2.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.115752266262916E-01 Delta-E= -0.020851886543 Rises=F Damp=F DIIS: error= 4.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.115752266262916E-01 IErMin= 2 ErrMin= 4.45D-03 ErrMax= 4.45D-03 EMaxC= 1.00D-01 BMatC= 9.31D-04 BMatP= 5.56D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.45D-02 Coeff-Com: -0.615D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.14D-03 MaxDP=1.70D-02 DE=-2.09D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.163771878476382E-01 Delta-E= -0.004801961221 Rises=F Damp=F DIIS: error= 5.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.163771878476382E-01 IErMin= 3 ErrMin= 5.84D-04 ErrMax= 5.84D-04 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 9.31D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03 Coeff-Com: 0.192D+00-0.604D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.191D+00-0.600D+00 0.141D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=2.87D-03 DE=-4.80D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.164860097667088E-01 Delta-E= -0.000108821919 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.164860097667088E-01 IErMin= 4 ErrMin= 5.65D-05 ErrMax= 5.65D-05 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.88D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-01 0.250D+00-0.657D+00 0.148D+01 Coeff: -0.777D-01 0.250D+00-0.657D+00 0.148D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=3.28D-04 DE=-1.09D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.164884732148494E-01 Delta-E= -0.000002463448 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.164884732148494E-01 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-01-0.730D-01 0.198D+00-0.575D+00 0.143D+01 Coeff: 0.226D-01-0.730D-01 0.198D+00-0.575D+00 0.143D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.22D-06 MaxDP=9.33D-05 DE=-2.46D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.164885894314466E-01 Delta-E= -0.000000116217 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.164885894314466E-01 IErMin= 6 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-02 0.167D-01-0.460D-01 0.149D+00-0.528D+00 0.141D+01 Coeff: -0.516D-02 0.167D-01-0.460D-01 0.149D+00-0.528D+00 0.141D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=3.39D-05 DE=-1.16D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.164885996966859E-01 Delta-E= -0.000000010265 Rises=F Damp=F DIIS: error= 2.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.164885996966859E-01 IErMin= 7 ErrMin= 2.05D-06 ErrMax= 2.05D-06 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.345D-03-0.635D-03-0.536D-02 0.794D-01-0.571D+00 Coeff-Com: 0.150D+01 Coeff: -0.111D-03 0.345D-03-0.635D-03-0.536D-02 0.794D-01-0.571D+00 Coeff: 0.150D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=2.12D-05 DE=-1.03D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.164886023096642E-01 Delta-E= -0.000000002613 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.164886023096642E-01 IErMin= 8 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 2.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.683D-03-0.220D-02 0.596D-02-0.177D-01 0.492D-01-0.347D-02 Coeff-Com: -0.759D+00 0.173D+01 Coeff: 0.683D-03-0.220D-02 0.596D-02-0.177D-01 0.492D-01-0.347D-02 Coeff: -0.759D+00 0.173D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=7.61D-07 MaxDP=1.54D-05 DE=-2.61D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.164886031567448E-01 Delta-E= -0.000000000847 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.164886031567448E-01 IErMin= 9 ErrMin= 3.47D-07 ErrMax= 3.47D-07 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 5.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.438D-03-0.117D-02 0.352D-02-0.103D-01 0.447D-01 Coeff-Com: -0.472D-01-0.361D+00 0.137D+01 Coeff: -0.135D-03 0.438D-03-0.117D-02 0.352D-02-0.103D-01 0.447D-01 Coeff: -0.472D-01-0.361D+00 0.137D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=2.76D-07 MaxDP=5.58D-06 DE=-8.47D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.164886032608820E-01 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.164886032608820E-01 IErMin=10 ErrMin= 7.56D-08 ErrMax= 7.56D-08 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 9.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.555D-04-0.153D-03 0.469D-03-0.150D-02 0.659D-03 Coeff-Com: 0.244D-01-0.380D-01-0.229D+00 0.124D+01 Coeff: -0.170D-04 0.555D-04-0.153D-03 0.469D-03-0.150D-02 0.659D-03 Coeff: 0.244D-01-0.380D-01-0.229D+00 0.124D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=1.27D-06 DE=-1.04D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.164886032673621E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.164886032673621E-01 IErMin=11 ErrMin= 2.40D-08 ErrMax= 2.40D-08 EMaxC= 1.00D-01 BMatC= 8.40D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-05-0.419D-05 0.120D-04-0.341D-04 0.129D-03-0.530D-03 Coeff-Com: -0.117D-02 0.849D-02 0.136D-01-0.293D+00 0.127D+01 Coeff: 0.122D-05-0.419D-05 0.120D-04-0.341D-04 0.129D-03-0.530D-03 Coeff: -0.117D-02 0.849D-02 0.136D-01-0.293D+00 0.127D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.71D-07 DE=-6.48D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.164886032687264E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.164886032687264E-01 IErMin=12 ErrMin= 1.18D-08 ErrMax= 1.18D-08 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 8.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-06-0.110D-05 0.286D-05-0.622D-05-0.159D-04 0.116D-03 Coeff-Com: 0.117D-02-0.430D-02-0.398D-02 0.944D-01-0.589D+00 0.150D+01 Coeff: 0.367D-06-0.110D-05 0.286D-05-0.622D-05-0.159D-04 0.116D-03 Coeff: 0.117D-02-0.430D-02-0.398D-02 0.944D-01-0.589D+00 0.150D+01 Gap= 0.341 Goal= None Shift= 0.000 RMSDP=6.94D-09 MaxDP=1.63D-07 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.94D-09 MaxDP=1.63D-07 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.164886032687E-01 A.U. after 13 cycles Convg = 0.6943D-08 -V/T = 0.9999 KE=-1.437278471030D+02 PE=-1.111123155329D+03 EE= 5.976997461884D+02 Leave Link 502 at Thu May 7 12:09:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:09:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:09:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:09:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.84606316D-02 5.13315892D-02-9.44727778D-02 Cartesian Forces: Max 0.017581625 RMS 0.005468283 Leave Link 716 at Thu May 7 12:09:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:09:07 2009, MaxMem= 157286400 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 203.1144912776 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:09:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.253D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:09:08 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:09:08 2009, MaxMem= 157286400 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= -231.076461108440 Leave Link 401 at Thu May 7 12:09:09 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:09:13 2009, MaxMem= 157286400 cpu: 4.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000315 CU -0.000425 UV -0.000343 TOTAL -230.766042 ITN= 1 MaxIt= 64 E= -230.7649590473 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7663088079 DE=-1.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7665053184 DE=-1.97D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7665466060 DE=-4.13D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7665554341 DE=-8.83D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7665579418 DE=-2.51D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7665588065 DE=-8.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7665591633 DE=-3.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7665593281 DE=-1.65D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7665594105 DE=-8.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7665594541 DE=-4.36D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7665594779 DE=-2.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7665594913 DE=-1.33D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7665594989 DE=-7.59D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7665595032 ( 1) 0.9365887 ( 3)-0.1583997 ( 69)-0.1489417 ( 28) 0.1392537 ( 24)-0.1170953 ( 21)-0.1134330 ( 64)-0.1130356 ( 101)-0.0423664 ( 29)-0.0413067 ( 60)-0.0399318 ( 31)-0.0344595 ( 110) 0.0343971 ( 26) 0.0343725 ( 14)-0.0330325 ( 11)-0.0322760 ( 40)-0.0317198 ( 78)-0.0315320 ( 105) 0.0272650 ( 154)-0.0263982 ( 98) 0.0148330 ( 171) 0.0146055 ( 57)-0.0138012 ( 74)-0.0135507 ( 150)-0.0127538 ( 32) 0.0114037 ( 93)-0.0110953 ( 112) 0.0110355 ( 126) 0.0107764 ( 157) 0.0107059 ( 116) 0.0102745 ( 153) 0.0100831 ( 135) 0.0096020 ( 158) 0.0088752 ( 67) 0.0078883 ( 114) 0.0076367 ( 146) 0.0071445 ( 122)-0.0071082 ( 55) 0.0067680 ( 66)-0.0065948 ( 84)-0.0064029 ( 51) 0.0063191 ( 139)-0.0058942 ( 61)-0.0058931 ( 175)-0.0050664 ( 108) 0.0041495 ( 119) 0.0038038 ( 36) 0.0032586 ( 13) 0.0026914 ( 113) 0.0023085 ( 70) 0.0022616 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195758D+01 2 0.129998D-06 0.189684D+01 3 -0.169805D-06 0.554994D-07 0.189092D+01 4 -0.656282D-06 -0.976728D-07 -0.525358D-06 0.110416D+00 5 -0.506025D-07 -0.176018D-06 -0.894940D-06 0.845691D-07 0.398976D-01 6 0.154337D-06 -0.383465D-06 -0.877293D-07 0.658847D-07 0.166447D-06 6 6 0.104340D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:09:46 2009, MaxMem= 157286400 cpu: 32.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:09:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433854 TIMES. Leave Link 702 at Thu May 7 12:09:49 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875704 KCalc= 0 KAssym= 607580 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:09:57 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.60274799D-02 5.26910902D-02-1.23078517D-01 Cartesian Forces: Max 0.024417974 RMS 0.003957735 Leave Link 716 at Thu May 7 12:09:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:09:57 2009, MaxMem= 157286400 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= 85.919357546 ECS= 2.325129505 EG= 0.203511212 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.447998263 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 119.7324200981 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:09:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:09:58 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:09:58 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.482525743670976E-01 DIIS: error= 3.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.482525743670976E-01 IErMin= 1 ErrMin= 3.63D-03 ErrMax= 3.63D-03 EMaxC= 1.00D-01 BMatC= 5.02D-04 BMatP= 5.02D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.45D-03 MaxDP=7.40D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.463869228483134E-01 Delta-E= -0.001865651519 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.463869228483134E-01 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 8.30D-05 BMatP= 5.02D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: -0.586D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=5.50D-03 DE=-1.87D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.459264666574910E-01 Delta-E= -0.000460456191 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.459264666574910E-01 IErMin= 3 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 8.30D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.238D+00-0.758D+00 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.238D+00-0.755D+00 0.152D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=1.53D-03 DE=-4.60D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.459075668802456E-01 Delta-E= -0.000018899777 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.459075668802456E-01 IErMin= 4 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D+00 0.400D+00-0.896D+00 0.162D+01 Coeff: -0.123D+00 0.400D+00-0.896D+00 0.162D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.37D-05 MaxDP=3.35D-04 DE=-1.89D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.459070069682213E-01 Delta-E= -0.000000559912 Rises=F Damp=F DIIS: error= 6.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.459070069682213E-01 IErMin= 5 ErrMin= 6.29D-06 ErrMax= 6.29D-06 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 8.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-01-0.131D+00 0.298D+00-0.604D+00 0.140D+01 Coeff: 0.402D-01-0.131D+00 0.298D+00-0.604D+00 0.140D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=4.68D-05 DE=-5.60D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.459069895189117E-01 Delta-E= -0.000000017449 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.459069895189117E-01 IErMin= 6 ErrMin= 2.89D-06 ErrMax= 2.89D-06 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-01 0.910D-01-0.208D+00 0.434D+00-0.124D+01 0.195D+01 Coeff: -0.279D-01 0.910D-01-0.208D+00 0.434D+00-0.124D+01 0.195D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=3.32D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.459069847024693E-01 Delta-E= -0.000000004816 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.459069847024693E-01 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 4.83D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.388D-01 0.886D-01-0.186D+00 0.571D+00-0.122D+01 Coeff-Com: 0.177D+01 Coeff: 0.119D-01-0.388D-01 0.886D-01-0.186D+00 0.571D+00-0.122D+01 Coeff: 0.177D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=1.54D-05 DE=-4.82D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.459069839185418E-01 Delta-E= -0.000000000784 Rises=F Damp=F DIIS: error= 3.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.459069839185418E-01 IErMin= 8 ErrMin= 3.56D-07 ErrMax= 3.56D-07 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 4.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-02 0.429D-02-0.973D-02 0.206D-01-0.730D-01 0.259D+00 Coeff-Com: -0.803D+00 0.160D+01 Coeff: -0.132D-02 0.429D-02-0.973D-02 0.206D-01-0.730D-01 0.259D+00 Coeff: -0.803D+00 0.160D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=5.29D-06 DE=-7.84D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.459069838424568E-01 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.459069838424568E-01 IErMin= 9 ErrMin= 6.64D-08 ErrMax= 6.64D-08 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.410D-03-0.973D-03 0.204D-02-0.275D-02-0.283D-01 Coeff-Com: 0.188D+00-0.602D+00 0.144D+01 Coeff: -0.123D-03 0.410D-03-0.973D-03 0.204D-02-0.275D-02-0.283D-01 Coeff: 0.188D+00-0.602D+00 0.144D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=9.35D-07 DE=-7.61D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.459069838387336E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.86D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.459069838387336E-01 IErMin=10 ErrMin= 1.86D-08 ErrMax= 1.86D-08 EMaxC= 1.00D-01 BMatC= 3.72D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-04-0.162D-03 0.383D-03-0.812D-03 0.166D-02 0.463D-02 Coeff-Com: -0.440D-01 0.167D+00-0.639D+00 0.151D+01 Coeff: 0.487D-04-0.162D-03 0.383D-03-0.812D-03 0.166D-02 0.463D-02 Coeff: -0.440D-01 0.167D+00-0.639D+00 0.151D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=4.06D-08 MaxDP=2.57D-07 DE=-3.72D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.459069838383215E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.37D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.459069838383215E-01 IErMin=11 ErrMin= 7.37D-09 ErrMax= 7.37D-09 EMaxC= 1.00D-01 BMatC= 3.47D-15 BMatP= 3.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.390D-04-0.946D-04 0.214D-03-0.580D-03-0.179D-03 Coeff-Com: 0.727D-02-0.337D-01 0.181D+00-0.706D+00 0.155D+01 Coeff: -0.117D-04 0.390D-04-0.946D-04 0.214D-03-0.580D-03-0.179D-03 Coeff: 0.727D-02-0.337D-01 0.181D+00-0.706D+00 0.155D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.21D-07 DE=-4.12D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.459069838381794E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.90D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.459069838381794E-01 IErMin=12 ErrMin= 1.90D-09 ErrMax= 1.90D-09 EMaxC= 1.00D-01 BMatC= 2.59D-16 BMatP= 3.47D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-05-0.120D-04 0.284D-04-0.662D-04 0.253D-03-0.810D-03 Coeff-Com: 0.208D-02-0.241D-02-0.212D-01 0.170D+00-0.644D+00 0.150D+01 Coeff: 0.362D-05-0.120D-04 0.284D-04-0.662D-04 0.253D-03-0.810D-03 Coeff: 0.208D-02-0.241D-02-0.212D-01 0.170D+00-0.644D+00 0.150D+01 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=3.93D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.62D-09 MaxDP=3.93D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.459069838382E-01 A.U. after 13 cycles Convg = 0.3625D-08 -V/T = 1.0009 KE=-4.958324962431D+01 PE=-1.689860902590D+02 EE= 9.888282676902D+01 Leave Link 502 at Thu May 7 12:09:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:09:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:09:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:09:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.66614337D-02 5.65340429D-02-1.43880029D-01 Cartesian Forces: Max 0.038193736 RMS 0.007995348 Leave Link 716 at Thu May 7 12:09:59 2009, MaxMem= 157286400 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: 0.045906983838 ONIOM: gridpoint 2 method: high system: model energy: -230.766559503232 ONIOM: gridpoint 3 method: low system: real energy: -0.016488603269 ONIOM: extrapolated energy = -230.828955090339 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.78266778D-02 4.74886366D-02-7.36712653D-02 ONIOM: Dipole moment (Debye): X= 0.1978 Y= 0.1207 Z= -0.1873 Tot= 0.2979 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:09:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.78266778D-02 4.74886366D-02-7.36712653D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383659 -0.003359893 -0.000516110 2 1 -0.001131972 -0.000266229 -0.000033896 3 1 -0.000306884 0.000561430 0.000409492 4 6 -0.000997971 0.000987013 -0.002621094 5 1 -0.000408450 0.000271636 0.000783603 6 1 0.000553413 0.000598636 -0.000429376 7 6 -0.001105120 -0.000826184 -0.001620693 8 1 -0.000141672 -0.000443007 0.000500156 9 1 -0.000297556 0.000125034 -0.001203340 10 6 0.002135349 0.001108849 0.001126324 11 1 0.003600309 0.001761096 -0.000237789 12 1 0.000186948 0.000510337 0.000281492 13 6 0.000817320 0.001544075 0.001094692 14 1 0.000537077 -0.000744973 -0.000020189 15 1 -0.000177729 -0.000845154 -0.000054386 16 6 -0.000927503 0.000425504 -0.000393504 17 1 -0.000198895 0.000254930 -0.000331140 18 1 0.000200006 -0.000701597 0.000505114 19 6 -0.001830052 -0.002776341 0.000813373 20 1 -0.000739032 0.000085418 -0.001208193 21 1 0.000785073 0.000022599 0.000126081 22 6 -0.002188042 0.000865755 0.000496857 23 1 0.000050821 0.001374412 0.000210382 24 1 0.000702213 0.000669714 -0.001516871 25 6 -0.001969659 -0.000715542 -0.000455400 26 1 -0.000836850 -0.000467810 0.000342738 27 1 0.000696504 0.000192874 0.000172969 28 6 0.001071425 0.000679164 -0.000053457 29 1 -0.000352017 -0.000747860 0.000601705 30 1 0.000165614 -0.000687520 0.000573612 31 6 0.000271174 0.000800009 -0.002339272 32 6 0.000755482 -0.000306297 0.000033638 33 6 0.001586408 0.000034227 0.001035729 34 6 0.001302504 -0.000570601 0.001476535 35 1 0.000302428 0.000328818 -0.000219733 36 6 -0.001919115 -0.000247913 0.000736682 37 1 -0.000029429 0.000006124 -0.000435971 38 6 0.001441438 0.000472738 0.002569008 39 1 -0.000050033 0.000110882 0.000083050 40 1 -0.000169865 -0.000084352 -0.000282819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600309 RMS 0.001030765 Leave Link 716 at Thu May 7 12:09:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004566548 RMS 0.001056249 Search for a local minimum. Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10562D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.90D-03 DEPred=-3.09D-03 R= 9.38D-01 SS= 1.41D+00 RLast= 6.12D-01 DXNew= 2.4000D+00 1.8350D+00 Trust test= 9.38D-01 RLast= 6.12D-01 DXMaxT set to 1.83D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00243 0.00256 0.00297 0.00383 Eigenvalues --- 0.00425 0.00591 0.00952 0.01500 0.01683 Eigenvalues --- 0.01746 0.01867 0.01895 0.02000 0.02242 Eigenvalues --- 0.02354 0.02357 0.02442 0.02578 0.03043 Eigenvalues --- 0.03083 0.03191 0.03208 0.03770 0.03919 Eigenvalues --- 0.04163 0.04388 0.04532 0.04656 0.04676 Eigenvalues --- 0.04770 0.04974 0.05010 0.05164 0.05371 Eigenvalues --- 0.05652 0.06573 0.07194 0.07873 0.08093 Eigenvalues --- 0.08130 0.08991 0.09348 0.09400 0.09542 Eigenvalues --- 0.09914 0.09995 0.10511 0.10829 0.11225 Eigenvalues --- 0.11936 0.12263 0.12716 0.12895 0.13175 Eigenvalues --- 0.13345 0.13879 0.15468 0.15866 0.15909 Eigenvalues --- 0.15933 0.15959 0.18310 0.20624 0.21889 Eigenvalues --- 0.21919 0.22097 0.22572 0.22658 0.23226 Eigenvalues --- 0.23632 0.24630 0.24882 0.26495 0.26659 Eigenvalues --- 0.27063 0.27758 0.28205 0.28435 0.29695 Eigenvalues --- 0.30174 0.30635 0.32618 0.36770 0.37077 Eigenvalues --- 0.37188 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37250 Eigenvalues --- 0.37519 0.39608 0.41206 0.44106 0.45590 Eigenvalues --- 0.46810 0.49521 0.53081 0.563781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.80359982D-03 EMin= 1.93230416D-03 Quartic linear search produced a step of 0.22268. Iteration 1 RMS(Cart)= 0.07105480 RMS(Int)= 0.00285214 Iteration 2 RMS(Cart)= 0.00413098 RMS(Int)= 0.00021930 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00021924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12710 -0.00009 0.00012 0.00099 0.00111 2.12820 R2 2.12401 0.00034 -0.00020 0.00163 0.00143 2.12544 R3 2.87804 0.00415 -0.00364 0.00813 0.00441 2.88245 R4 2.78222 0.00311 -0.00451 0.00247 -0.00230 2.77992 R5 2.11939 0.00068 0.00027 0.00318 0.00346 2.12285 R6 2.12531 -0.00026 0.00027 0.00057 0.00084 2.12616 R7 2.87821 0.00248 -0.00375 -0.00024 -0.00389 2.87431 R8 2.11817 0.00006 -0.00079 0.00005 -0.00074 2.11743 R9 2.11892 0.00094 0.00020 0.00379 0.00399 2.12291 R10 2.84762 0.00457 -0.00448 0.00824 0.00403 2.85166 R11 2.12103 -0.00098 -0.00030 -0.00179 -0.00209 2.11894 R12 2.12324 0.00049 -0.00050 0.00207 0.00158 2.12481 R13 2.85716 -0.00229 -0.00078 -0.00988 -0.01055 2.84661 R14 2.12081 -0.00069 0.00077 -0.00003 0.00073 2.12154 R15 2.11465 0.00055 0.00019 0.00256 0.00275 2.11740 R16 2.89109 -0.00265 -0.00050 -0.01146 -0.01170 2.87939 R17 2.11821 0.00008 0.00050 0.00174 0.00224 2.12045 R18 2.11978 -0.00009 0.00089 0.00187 0.00276 2.12254 R19 2.85574 0.00021 0.00030 -0.00009 0.00026 2.85600 R20 2.12220 0.00032 0.00025 0.00316 0.00342 2.12562 R21 2.12855 0.00025 0.00006 0.00183 0.00188 2.13043 R22 2.85562 -0.00040 -0.00007 -0.00618 -0.00600 2.84962 R23 2.13669 -0.00131 -0.00012 -0.00265 -0.00277 2.13392 R24 2.12374 0.00124 0.00086 0.00559 0.00645 2.13019 R25 2.87124 0.00003 -0.00111 -0.00624 -0.00722 2.86402 R26 2.12938 0.00023 0.00114 0.00315 0.00429 2.13367 R27 2.13107 0.00056 0.00108 0.00404 0.00513 2.13619 R28 2.87635 -0.00257 0.00026 -0.01162 -0.01146 2.86488 R29 2.13109 0.00063 0.00181 0.00520 0.00701 2.13811 R30 2.14008 -0.00081 -0.00029 -0.00142 -0.00170 2.13838 R31 2.78104 -0.00192 0.00016 -0.00799 -0.00809 2.77294 R32 2.64672 -0.00048 0.00042 -0.00171 -0.00130 2.64542 R33 2.66437 -0.00078 -0.00123 -0.00218 -0.00343 2.66094 R34 2.64752 -0.00097 -0.00012 -0.00286 -0.00308 2.64444 R35 2.03419 -0.00002 0.00008 0.00018 0.00026 2.03445 R36 2.62523 0.00081 0.00062 0.00304 0.00350 2.62873 R37 2.03437 -0.00014 0.00008 -0.00018 -0.00010 2.03428 R38 2.65461 0.00108 -0.00067 0.00188 0.00111 2.65572 R39 2.03358 -0.00013 0.00004 -0.00020 -0.00017 2.03341 R40 2.65749 0.00018 0.00041 0.00040 0.00065 2.65815 R41 2.03301 0.00013 -0.00006 0.00048 0.00042 2.03344 A1 1.86834 -0.00015 -0.00141 -0.00410 -0.00564 1.86269 A2 1.88874 -0.00054 0.00304 0.00284 0.00638 1.89512 A3 1.90563 0.00061 0.00163 0.00808 0.00994 1.91556 A4 1.88970 0.00054 -0.00100 -0.00246 -0.00333 1.88637 A5 1.92405 -0.00026 0.00149 -0.00091 0.00096 1.92502 A6 1.98362 -0.00020 -0.00364 -0.00356 -0.00828 1.97534 A7 1.90617 -0.00033 -0.00130 -0.00023 -0.00171 1.90445 A8 1.86488 -0.00014 0.00050 -0.00328 -0.00280 1.86209 A9 2.04506 0.00106 -0.00016 0.00866 0.00875 2.05381 A10 1.86846 0.00016 -0.00160 -0.00170 -0.00327 1.86519 A11 1.88700 0.00002 -0.00077 0.00177 0.00080 1.88779 A12 1.88493 -0.00083 0.00328 -0.00619 -0.00287 1.88206 A13 1.92103 -0.00153 0.00268 -0.00667 -0.00382 1.91721 A14 1.88647 -0.00068 0.00145 -0.00003 0.00133 1.88780 A15 1.94888 0.00315 -0.00016 0.01346 0.01310 1.96198 A16 1.87227 0.00045 -0.00152 -0.00374 -0.00531 1.86696 A17 1.91968 -0.00046 0.00062 0.00110 0.00166 1.92135 A18 1.91361 -0.00104 -0.00310 -0.00487 -0.00785 1.90576 A19 1.84755 0.00215 0.00373 0.01755 0.02106 1.86861 A20 1.89955 -0.00022 -0.00072 0.00954 0.00879 1.90834 A21 2.05793 0.00135 -0.00377 -0.00050 -0.00410 2.05383 A22 1.87886 0.00028 -0.00392 -0.00596 -0.00996 1.86890 A23 1.88154 -0.00355 0.00148 -0.02967 -0.02801 1.85353 A24 1.89112 -0.00008 0.00293 0.00780 0.01051 1.90163 A25 1.91153 0.00189 0.00183 0.01530 0.01686 1.92839 A26 1.93195 0.00078 -0.00269 -0.00768 -0.01057 1.92139 A27 1.92658 -0.00456 0.00139 -0.01597 -0.01421 1.91237 A28 1.87527 -0.00070 -0.00198 -0.00040 -0.00220 1.87307 A29 1.90204 0.00171 0.00219 0.01541 0.01755 1.91959 A30 1.91553 0.00102 -0.00069 -0.00571 -0.00688 1.90866 A31 1.90701 0.00028 -0.00072 -0.00322 -0.00395 1.90306 A32 1.90539 0.00131 0.00275 0.01160 0.01443 1.91982 A33 1.94308 -0.00240 0.00114 -0.00703 -0.00602 1.93706 A34 1.87471 -0.00026 -0.00206 -0.00080 -0.00288 1.87183 A35 1.90926 0.00125 -0.00007 0.00327 0.00308 1.91234 A36 1.92305 -0.00010 -0.00113 -0.00360 -0.00456 1.91850 A37 1.91079 -0.00009 0.00174 0.01121 0.01298 1.92377 A38 1.87760 0.00070 0.00102 -0.00271 -0.00252 1.87508 A39 2.07934 -0.00193 -0.00560 -0.01810 -0.02313 2.05620 A40 1.85005 -0.00027 -0.00391 -0.00253 -0.00619 1.84386 A41 1.86346 0.00193 0.00743 0.02494 0.03234 1.89579 A42 1.87000 -0.00023 -0.00083 -0.01208 -0.01352 1.85648 A43 1.83354 -0.00053 0.00416 0.00102 0.00476 1.83831 A44 1.89486 -0.00241 -0.00403 -0.01449 -0.01875 1.87611 A45 2.14587 0.00393 0.00238 0.01687 0.02001 2.16588 A46 1.85131 0.00061 -0.00352 -0.00344 -0.00683 1.84448 A47 1.87012 -0.00169 0.00237 -0.00865 -0.00682 1.86329 A48 1.84959 -0.00020 -0.00198 0.00608 0.00402 1.85362 A49 1.84079 0.00027 0.00102 -0.00316 -0.00233 1.83846 A50 1.86062 -0.00055 -0.00330 0.00275 -0.00056 1.86006 A51 2.19779 0.00080 0.00534 0.00340 0.00878 2.20657 A52 1.84421 0.00019 -0.00352 -0.00070 -0.00417 1.84003 A53 1.87277 -0.00102 -0.00127 -0.01264 -0.01391 1.85886 A54 1.82181 0.00025 0.00024 0.01007 0.01019 1.83200 A55 1.85843 0.00133 0.00024 0.00189 0.00196 1.86040 A56 1.85072 0.00055 0.00133 0.01105 0.01271 1.86343 A57 2.13890 -0.00290 0.00180 -0.01750 -0.01636 2.12253 A58 1.84422 -0.00024 -0.00340 -0.00012 -0.00355 1.84068 A59 1.88901 0.00005 -0.00286 -0.00690 -0.00952 1.87949 A60 1.86303 0.00148 0.00217 0.01385 0.01609 1.87912 A61 2.17100 -0.00245 -0.00101 -0.01362 -0.01536 2.15564 A62 2.04550 0.00126 0.00099 0.01081 0.01123 2.05674 A63 2.06384 0.00122 0.00105 0.00571 0.00662 2.07046 A64 2.09571 -0.00015 0.00078 0.00015 0.00086 2.09657 A65 2.09648 -0.00022 -0.00030 -0.00153 -0.00185 2.09463 A66 2.08515 0.00039 -0.00028 0.00269 0.00237 2.08752 A67 2.11013 -0.00063 -0.00091 -0.00293 -0.00383 2.10630 A68 2.08764 0.00049 0.00035 0.00255 0.00288 2.09052 A69 2.08183 0.00012 0.00084 0.00070 0.00151 2.08335 A70 2.10557 -0.00047 -0.00064 -0.00205 -0.00282 2.10275 A71 2.07864 0.00021 0.00067 0.00087 0.00155 2.08018 A72 2.09315 0.00019 0.00052 0.00062 0.00119 2.09434 A73 2.09640 -0.00050 0.00087 -0.00120 -0.00048 2.09592 A74 2.08340 0.00051 -0.00018 0.00299 0.00285 2.08626 A75 2.09797 -0.00004 -0.00068 -0.00223 -0.00283 2.09514 A76 2.09737 0.00022 -0.00050 0.00049 0.00010 2.09747 A77 2.10339 -0.00075 -0.00145 -0.00515 -0.00699 2.09640 A78 2.06604 0.00048 0.00091 0.00291 0.00387 2.06991 D1 3.12892 -0.00051 -0.00985 -0.04430 -0.05410 3.07482 D2 1.11354 -0.00045 -0.00758 -0.04046 -0.04795 1.06559 D3 -1.00221 0.00003 -0.01213 -0.03556 -0.04783 -1.05004 D4 1.10954 -0.00033 -0.00927 -0.03968 -0.04905 1.06050 D5 -0.90583 -0.00027 -0.00700 -0.03584 -0.04290 -0.94874 D6 -3.02159 0.00022 -0.01155 -0.03094 -0.04277 -3.06436 D7 -1.03448 -0.00025 -0.00794 -0.03431 -0.04234 -1.07682 D8 -3.04986 -0.00020 -0.00567 -0.03047 -0.03619 -3.08606 D9 1.11757 0.00029 -0.01022 -0.02557 -0.03606 1.08150 D10 -0.06778 0.00083 0.02078 0.10405 0.12463 0.05686 D11 2.87722 0.00055 0.01422 0.09400 0.10793 2.98514 D12 1.98003 0.00086 0.02089 0.10335 0.12427 2.10430 D13 -1.35816 0.00058 0.01433 0.09330 0.10756 -1.25059 D14 -2.17811 0.00122 0.01812 0.09697 0.11488 -2.06323 D15 0.76688 0.00094 0.01156 0.08693 0.09818 0.86506 D16 1.11289 -0.00031 -0.00946 -0.09375 -0.10304 1.00985 D17 -3.13065 -0.00101 -0.00901 -0.10193 -0.11074 3.04179 D18 -1.02443 -0.00080 -0.01199 -0.09970 -0.11150 -1.13593 D19 -3.00849 0.00004 -0.01199 -0.08618 -0.09816 -3.10665 D20 -0.96884 -0.00066 -0.01153 -0.09436 -0.10586 -1.07470 D21 1.13738 -0.00045 -0.01452 -0.09213 -0.10662 1.03076 D22 -0.99236 -0.00019 -0.01256 -0.09046 -0.10305 -1.09542 D23 1.04729 -0.00089 -0.01210 -0.09864 -0.11075 0.93653 D24 -3.12968 -0.00068 -0.01509 -0.09641 -0.11151 3.04200 D25 1.09595 0.00085 0.00568 -0.00899 -0.00305 1.09289 D26 -0.91928 -0.00047 0.00863 -0.01563 -0.00682 -0.92610 D27 -3.08106 -0.00121 0.00814 -0.03418 -0.02576 -3.10682 D28 -1.04214 0.00097 0.00196 -0.01047 -0.00841 -1.05056 D29 -3.05737 -0.00036 0.00491 -0.01712 -0.01218 -3.06955 D30 1.06403 -0.00110 0.00442 -0.03567 -0.03112 1.03292 D31 -3.09694 0.00132 0.00533 -0.00365 0.00173 -3.09520 D32 1.17102 -0.00001 0.00828 -0.01030 -0.00203 1.16899 D33 -0.99076 -0.00075 0.00779 -0.02885 -0.02097 -1.01173 D34 1.25653 0.00038 0.00279 0.07467 0.07741 1.33394 D35 -0.80803 -0.00041 0.00572 0.07034 0.07619 -0.73184 D36 -2.93242 0.00085 0.00746 0.09345 0.10088 -2.83154 D37 -2.93817 0.00130 0.00637 0.07392 0.08033 -2.85784 D38 1.28046 0.00051 0.00930 0.06958 0.07910 1.35956 D39 -0.84394 0.00177 0.01104 0.09269 0.10380 -0.74014 D40 -0.90947 -0.00028 0.00406 0.05531 0.05936 -0.85010 D41 -2.97402 -0.00107 0.00700 0.05097 0.05814 -2.91588 D42 1.18477 0.00019 0.00873 0.07408 0.08283 1.26760 D43 -2.91362 -0.00080 0.02170 0.03466 0.05652 -2.85710 D44 -0.86807 -0.00021 0.02039 0.03849 0.05905 -0.80902 D45 1.25885 -0.00102 0.02153 0.03722 0.05911 1.31796 D46 -0.81368 -0.00019 0.02612 0.05341 0.07958 -0.73410 D47 1.23188 0.00040 0.02481 0.05723 0.08210 1.31398 D48 -2.92439 -0.00041 0.02595 0.05596 0.08217 -2.84222 D49 1.23549 0.00054 0.02462 0.05863 0.08316 1.31865 D50 -3.00215 0.00114 0.02330 0.06246 0.08569 -2.91646 D51 -0.87523 0.00033 0.02445 0.06118 0.08575 -0.78948 D52 -0.83974 0.00023 0.01507 0.00792 0.02295 -0.81679 D53 1.16313 0.00025 0.01190 0.00923 0.02094 1.18408 D54 -2.98995 -0.00086 0.00753 -0.02254 -0.01520 -3.00515 D55 -2.94913 0.00058 0.01529 0.01429 0.02971 -2.91942 D56 -0.94626 0.00060 0.01212 0.01560 0.02770 -0.91856 D57 1.18384 -0.00051 0.00774 -0.01617 -0.00845 1.17539 D58 1.27690 0.00021 0.01853 0.01544 0.03407 1.31097 D59 -3.00341 0.00022 0.01536 0.01675 0.03206 -2.97135 D60 -0.87331 -0.00088 0.01098 -0.01502 -0.00409 -0.87740 D61 3.12196 0.00058 0.00216 0.06320 0.06546 -3.09576 D62 -1.18678 -0.00003 -0.00157 0.05344 0.05184 -1.13493 D63 0.98285 0.00057 -0.00654 0.06197 0.05550 1.03835 D64 0.94865 0.00043 -0.00269 0.03938 0.03671 0.98536 D65 2.92310 -0.00018 -0.00643 0.02962 0.02309 2.94619 D66 -1.19046 0.00042 -0.01139 0.03815 0.02675 -1.16371 D67 -1.02735 -0.00005 -0.00130 0.03624 0.03522 -0.99212 D68 0.94710 -0.00067 -0.00504 0.02648 0.02161 0.96871 D69 3.11673 -0.00007 -0.01000 0.03501 0.02526 -3.14119 D70 2.54411 0.00014 -0.01299 -0.05049 -0.06365 2.48046 D71 -1.78400 0.00024 -0.01791 -0.05150 -0.06958 -1.85358 D72 0.35265 0.00069 -0.01663 -0.03097 -0.04768 0.30497 D73 0.42185 -0.00049 -0.02269 -0.05655 -0.07931 0.34253 D74 2.37692 -0.00039 -0.02761 -0.05756 -0.08524 2.29168 D75 -1.76961 0.00007 -0.02633 -0.03703 -0.06335 -1.83296 D76 -1.54926 -0.00034 -0.01885 -0.05160 -0.07038 -1.61964 D77 0.40581 -0.00024 -0.02376 -0.05261 -0.07631 0.32950 D78 2.54246 0.00021 -0.02249 -0.03208 -0.05441 2.48805 D79 2.66522 -0.00031 -0.00415 -0.05000 -0.05447 2.61075 D80 -1.65948 0.00024 -0.00729 -0.04449 -0.05201 -1.71149 D81 0.48071 0.00066 -0.00174 -0.02776 -0.02990 0.45081 D82 0.48710 -0.00030 -0.00892 -0.03432 -0.04334 0.44376 D83 2.44559 0.00024 -0.01206 -0.02881 -0.04088 2.40471 D84 -1.69741 0.00066 -0.00651 -0.01208 -0.01877 -1.71618 D85 -1.46468 -0.00022 -0.00455 -0.03288 -0.03746 -1.50214 D86 0.49381 0.00033 -0.00770 -0.02736 -0.03500 0.45880 D87 2.63399 0.00075 -0.00215 -0.01064 -0.01289 2.62110 D88 0.54888 0.00062 0.01174 0.01136 0.02279 0.57167 D89 -2.51017 0.00003 0.00027 -0.03113 -0.03082 -2.54099 D90 -1.62187 0.00106 0.01273 0.03013 0.04249 -1.57938 D91 1.60227 0.00046 0.00126 -0.01236 -0.01112 1.59115 D92 2.68337 0.00059 0.01693 0.02674 0.04330 2.72667 D93 -0.37568 0.00000 0.00546 -0.01576 -0.01031 -0.38599 D94 -2.86768 -0.00071 -0.01514 -0.06001 -0.07444 -2.94213 D95 0.15728 -0.00054 -0.01321 -0.04680 -0.05966 0.09761 D96 0.19056 -0.00012 -0.00357 -0.01690 -0.02025 0.17031 D97 -3.06767 0.00006 -0.00164 -0.00368 -0.00547 -3.07313 D98 2.88656 0.00022 0.01663 0.05020 0.06703 2.95359 D99 -0.16357 0.00049 0.01330 0.04604 0.05959 -0.10398 D100 -0.17771 -0.00015 0.00605 0.01137 0.01720 -0.16051 D101 3.05535 0.00011 0.00273 0.00721 0.00976 3.06511 D102 -0.01853 0.00056 -0.00356 0.01288 0.00919 -0.00935 D103 3.00714 -0.00005 0.00145 0.00737 0.00852 3.01566 D104 -3.04425 0.00043 -0.00547 0.00003 -0.00525 -3.04950 D105 -0.01858 -0.00018 -0.00046 -0.00547 -0.00591 -0.02449 D106 -0.00961 0.00005 -0.00104 -0.00112 -0.00215 -0.01176 D107 -3.03976 0.00036 -0.00110 0.00353 0.00258 -3.03717 D108 3.04081 -0.00019 0.00225 0.00313 0.00534 3.04615 D109 0.01067 0.00012 0.00218 0.00778 0.01007 0.02074 D110 2.78023 -0.00098 0.00192 -0.01291 -0.01143 2.76881 D111 -0.16892 -0.00056 0.00856 -0.00219 0.00623 -0.16268 D112 -0.24448 -0.00036 -0.00313 -0.00737 -0.01078 -0.25526 D113 3.08956 0.00005 0.00351 0.00335 0.00688 3.09644 D114 -2.76611 0.00054 0.00046 0.00642 0.00722 -2.75889 D115 0.18235 0.00024 -0.00611 -0.00369 -0.00961 0.17273 D116 0.26310 0.00027 0.00056 0.00207 0.00283 0.26593 D117 -3.07163 -0.00004 -0.00601 -0.00805 -0.01401 -3.08563 Item Value Threshold Converged? Maximum Force 0.004567 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.335342 0.001800 NO RMS Displacement 0.071515 0.001200 NO Predicted change in Energy=-2.025332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:09:59 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.303522 1.260740 1.531913 2 1 0 -0.045694 0.262031 1.079780 3 1 0 -1.360385 1.182327 1.908641 4 6 0 -0.270478 2.315850 0.430883 5 1 0 -0.594589 3.303164 0.857620 6 1 0 -1.046891 2.016896 -0.326541 7 6 0 1.043007 2.526350 -0.306649 8 1 0 1.374417 1.564198 -0.775623 9 1 0 0.862096 3.253728 -1.143434 10 6 0 2.128131 3.065095 0.593038 11 1 0 2.313613 2.292244 1.383989 12 1 0 1.754928 3.988584 1.114736 13 6 0 3.468394 3.361476 -0.027433 14 1 0 3.427636 4.319030 -0.612088 15 1 0 3.750342 2.545973 -0.742230 16 6 0 4.525439 3.463104 1.065275 17 1 0 5.436366 3.967864 0.647510 18 1 0 4.147027 4.102702 1.907470 19 6 0 4.899089 2.094350 1.585864 20 1 0 3.972737 1.490381 1.791621 21 1 0 5.437118 1.552756 0.756298 22 6 0 5.798864 2.022558 2.793828 23 1 0 5.978637 0.921284 2.967086 24 1 0 6.798378 2.451557 2.497815 25 6 0 5.461368 2.627628 4.141773 26 1 0 5.851311 1.892667 4.905069 27 1 0 6.107986 3.548157 4.253006 28 6 0 4.086943 3.054754 4.618083 29 1 0 4.075476 2.912956 5.740541 30 1 0 4.017452 4.172280 4.454438 31 6 0 2.863699 2.448949 4.079684 32 6 0 2.780310 1.114798 3.663993 33 6 0 1.727244 3.269546 3.946003 34 6 0 1.664457 0.671576 2.945188 35 1 0 3.614489 0.450923 3.813832 36 6 0 0.611349 2.827594 3.242780 37 1 0 1.747973 4.277247 4.324083 38 6 0 0.613929 1.554984 2.643556 39 1 0 1.667032 -0.322121 2.532384 40 1 0 -0.207933 3.503209 3.069000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126197 0.000000 3 H 1.124737 1.806203 0.000000 4 C 1.525324 2.165587 2.157902 0.000000 5 H 2.170458 3.098247 2.487779 1.123362 0.000000 6 H 2.139677 2.461643 2.406413 1.125114 1.805907 7 C 2.606764 2.869598 3.534148 1.521022 2.154224 8 H 2.869196 2.674859 3.851005 2.174009 3.093294 9 H 3.533857 3.836276 4.306424 2.154255 2.475599 10 C 3.170192 3.580447 4.176766 2.518132 2.745885 11 H 2.816962 3.127400 3.873685 2.754359 3.123565 12 H 3.442729 4.138920 4.267381 2.714399 2.460922 13 C 4.590425 4.814696 5.640406 3.909291 4.158672 14 H 5.279338 5.602292 6.254448 4.333194 4.401172 15 H 4.822589 4.790198 5.916602 4.194776 4.691618 16 C 5.327947 5.580532 6.368370 4.971868 5.126733 17 H 6.407573 6.631216 7.452884 5.945094 6.071110 18 H 5.293882 5.745845 6.233794 4.988738 4.921826 19 C 5.269248 5.297583 6.333797 5.301648 5.672042 20 H 4.290288 4.261848 5.343293 4.531874 5.001900 21 H 5.800155 5.641971 6.904430 5.767570 6.281376 22 C 6.277891 6.340054 7.262534 6.519697 6.801845 23 H 6.452943 6.347370 7.419548 6.886841 7.302773 24 H 7.265534 7.324354 8.277891 7.366095 7.620461 25 C 6.474080 6.730496 7.322028 6.835347 6.922183 26 H 7.046949 7.215711 7.841666 7.594322 7.740864 27 H 7.331034 7.663926 8.177393 7.537374 7.517524 28 C 5.658544 6.115356 6.365567 6.088165 6.009953 29 H 6.294282 6.762702 6.872199 6.887403 6.767915 30 H 5.974030 6.571721 6.658981 6.166172 5.912984 31 C 4.234887 4.716631 4.915348 4.811915 4.803242 32 C 3.751944 3.923221 4.497908 4.604653 4.904551 33 C 3.739939 4.517045 4.247444 4.154095 3.863955 34 C 2.493471 2.563608 3.238049 3.573421 4.048022 35 H 4.605840 4.572489 5.377181 5.478619 5.881395 36 C 2.493810 3.419414 2.893885 2.991031 2.714672 37 H 4.593926 5.464861 5.007472 4.803981 4.295672 38 C 1.471070 2.133595 2.139367 2.501403 2.776008 39 H 2.718358 2.320500 3.437684 3.889619 4.589385 40 H 2.720375 3.806383 2.839203 2.893681 2.253823 6 7 8 9 10 6 H 0.000000 7 C 2.151188 0.000000 8 H 2.503865 1.120494 0.000000 9 H 2.416878 1.123395 1.803405 0.000000 10 C 3.467724 1.509032 2.166567 2.157258 0.000000 11 H 3.780835 2.127792 2.464967 3.069075 1.121296 12 H 3.716856 2.159929 3.097724 2.537024 1.124402 13 C 4.720716 2.580291 2.859150 2.837227 1.506364 14 H 5.040114 2.998908 3.439702 2.828284 2.171035 15 H 4.844189 2.742222 2.570996 3.000641 2.164254 16 C 5.922798 3.858370 4.113842 4.282793 2.475582 17 H 6.840151 4.721227 4.929741 4.964012 3.429632 18 H 6.026457 4.125792 4.618481 4.562845 2.623033 19 C 6.246436 4.317129 4.275628 5.009046 3.099396 20 H 5.473618 3.749572 3.653418 4.626017 2.705346 21 H 6.590170 4.624495 4.341942 5.237663 3.641870 22 C 7.523370 5.699557 5.703229 6.433467 4.405070 23 H 7.836223 6.136288 5.968254 6.965319 5.005839 24 H 8.349500 6.402727 6.397043 7.010108 5.080926 25 C 7.918097 6.270617 6.481886 7.034111 4.888289 26 H 8.658543 7.119224 7.240217 7.957961 5.816380 27 H 8.631875 6.891194 7.185394 7.531774 5.428440 28 C 7.202965 5.813583 6.218652 6.605628 4.476387 29 H 7.990685 6.775975 7.181592 7.604673 5.505641 30 H 7.290473 5.850159 6.414146 6.491239 4.439122 31 C 5.907131 4.749824 5.155071 5.651111 3.616269 32 C 5.602286 4.558147 4.678535 5.600529 3.695912 33 C 5.245912 4.370992 5.032540 5.162471 3.383029 34 C 4.457073 3.794842 3.837360 4.901849 3.387704 35 H 6.428329 5.281883 5.226893 6.325020 4.406435 36 C 4.018338 3.588248 4.280889 4.413994 3.062380 37 H 5.877819 5.000630 5.788539 5.632594 3.941387 38 C 3.434118 3.135502 3.502744 4.157958 2.962747 39 H 4.583648 4.069804 3.819258 5.190978 3.930256 40 H 3.800351 3.730162 4.587452 4.353366 3.432131 11 12 13 14 15 11 H 0.000000 12 H 1.806155 0.000000 13 C 2.113975 2.152622 0.000000 14 H 3.055034 2.426740 1.122672 0.000000 15 H 2.578638 3.084011 1.120480 1.806878 0.000000 16 C 2.522830 2.820338 1.523707 2.179754 2.170018 17 H 3.619625 3.711026 2.167064 2.396852 2.606880 18 H 2.629297 2.522616 2.180324 2.629163 3.098657 19 C 2.600885 3.700788 2.501045 3.456208 2.635072 20 H 1.887284 3.408499 2.657878 3.751827 2.753931 21 H 3.270646 4.429476 2.785961 3.682767 2.465214 22 C 3.769265 4.799795 3.896577 4.743077 4.119965 23 H 4.221153 5.538885 4.606843 5.555428 4.622114 24 H 4.623755 5.450848 4.277105 4.951854 4.449419 25 C 4.198359 4.975224 4.678970 5.440230 5.175689 26 H 5.007293 5.961531 5.671444 6.496189 6.060764 27 H 4.919944 5.384406 5.032341 5.607822 5.613844 28 C 3.766363 4.310891 4.696542 5.421049 5.394916 29 H 4.740147 5.285829 5.817151 6.538550 6.501285 30 H 3.983123 4.038115 4.587596 5.102853 5.451750 31 C 2.755708 3.520052 4.250503 5.082121 4.903714 32 C 2.608181 3.976024 4.375803 5.382472 4.733289 33 C 2.804080 2.921277 4.339153 4.976841 5.157132 34 C 2.342074 3.789628 4.396161 5.391376 4.632638 35 H 3.314647 4.822669 4.821617 5.880981 5.016512 36 C 2.576705 2.680344 4.375161 5.001586 5.080639 37 H 3.592261 3.222311 4.768037 5.214288 5.716145 38 C 2.240309 3.092180 4.306457 5.114305 4.720455 39 H 2.927761 4.538682 4.833887 5.876029 4.825893 40 H 3.265561 2.812038 4.808676 5.237683 5.577608 16 17 18 19 20 16 C 0.000000 17 H 1.122095 0.000000 18 H 1.123198 1.807782 0.000000 19 C 1.511329 2.163153 2.168527 0.000000 20 H 2.173636 3.096630 2.620691 1.124830 0.000000 21 H 2.139171 2.417556 3.080869 1.127376 1.794491 22 C 2.585475 2.919298 2.800213 1.507955 2.149970 23 H 3.491349 3.867317 3.820864 2.109332 2.393580 24 H 2.870827 2.752797 3.178749 2.136949 3.067053 25 C 3.322472 3.742557 2.982523 2.670808 3.005423 26 H 4.355253 4.754517 4.095661 3.458978 3.658474 27 H 3.559960 3.691454 3.107156 3.269348 3.853848 28 C 3.602982 4.291872 2.906756 3.282729 3.232521 29 H 4.728979 5.376227 4.014106 4.313907 4.198600 30 H 3.499630 4.067900 2.551211 3.650178 3.779573 31 C 3.588392 4.550334 3.016678 3.238471 2.717361 32 C 3.913228 4.928873 3.725703 3.125279 2.251382 33 C 4.020691 5.012513 3.271868 4.124553 3.584554 34 C 4.417230 5.511092 4.360349 3.786145 2.707271 35 H 4.178234 5.070869 4.153710 3.052031 2.301772 36 C 4.523881 5.596108 3.988731 4.654861 3.897810 37 H 4.358552 5.217006 3.409684 4.710883 4.373735 38 C 4.629450 5.749963 4.417632 4.446597 3.465769 39 H 4.964961 6.013701 5.110769 4.145048 3.024925 40 H 5.140168 6.159352 4.546891 5.501477 4.812605 21 22 23 24 25 21 H 0.000000 22 C 2.122052 0.000000 23 H 2.362114 1.129222 0.000000 24 H 2.386158 1.127249 1.798312 0.000000 25 C 3.552094 1.515575 2.135197 2.126310 0.000000 26 H 4.183228 2.115883 2.171538 2.646538 1.129090 27 H 4.081501 2.133590 2.927590 2.181713 1.130425 28 C 4.358022 2.706290 3.294843 3.494462 1.516032 29 H 5.342929 3.527888 3.909071 4.259385 2.134987 30 H 4.749063 3.248440 4.077676 3.810881 2.137430 31 C 4.297737 3.232713 3.643416 4.240757 2.604548 32 C 3.962970 3.269998 3.279089 4.392240 3.115286 33 C 5.185050 4.411414 4.954488 5.336923 3.793951 34 C 4.449797 4.352171 4.321457 5.452121 4.435594 35 H 3.726195 2.877837 2.554881 3.983916 2.873422 36 C 5.576365 5.268771 5.702438 6.243052 4.936685 37 H 5.810484 4.882112 5.567984 5.672300 4.067405 38 C 5.179276 5.208143 5.411685 6.250799 5.185835 39 H 4.569814 4.757932 4.508322 5.833112 5.068347 40 H 6.404643 6.192710 6.704504 7.107785 5.835963 26 27 28 29 30 26 H 0.000000 27 H 1.797697 0.000000 28 C 2.132088 2.112188 0.000000 29 H 2.211921 2.597563 1.131437 0.000000 30 H 2.960194 2.190990 1.131580 1.800923 0.000000 31 C 3.149054 3.429824 1.467379 2.107641 2.107476 32 C 3.402411 4.164325 2.526066 3.036919 3.391684 33 C 4.452362 4.400315 2.462926 2.976863 2.513660 34 C 4.781417 5.452528 3.787685 4.318657 4.479883 35 H 2.876247 4.000408 2.765858 3.160114 3.797533 36 C 5.576244 5.634960 3.744705 4.271565 3.857179 37 H 4.781334 4.421124 2.655505 3.047115 2.275641 38 C 5.714774 6.061990 4.267305 4.839184 4.659774 39 H 5.295575 6.136910 4.648591 5.153504 5.423874 40 H 6.532950 6.426097 4.587672 5.082629 4.496773 31 32 33 34 35 31 C 0.000000 32 C 1.399897 0.000000 33 C 1.408111 2.414832 0.000000 34 C 2.425762 1.399377 2.784784 0.000000 35 H 2.150924 1.076586 3.394672 2.146126 0.000000 36 C 2.432459 2.795618 1.391066 2.417852 3.872146 37 H 2.155747 3.391537 1.076492 3.861242 4.287772 38 C 2.814800 2.434801 2.423955 1.405347 3.404681 39 H 3.391900 2.141183 3.860313 1.076033 2.456073 40 H 3.401157 3.871449 2.137439 3.396957 4.947942 36 37 38 39 40 36 C 0.000000 37 H 2.136030 0.000000 38 C 1.406631 3.394251 0.000000 39 H 3.397033 4.936692 2.155205 0.000000 40 H 1.076048 2.449477 2.156859 4.293786 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): 0.7915046 0.4570512 0.3500976 Leave Link 202 at Thu May 7 12:10:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:10:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 562.540826550 ECS= 6.593967990 EG= 0.706962904 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.841757443 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 657.2816089517 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:10:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:10:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:10:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:10:01 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.127547555265437E-01 DIIS: error= 1.30D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.127547555265437E-01 IErMin= 1 ErrMin= 1.30D-02 ErrMax= 1.30D-02 EMaxC= 1.00D-01 BMatC= 6.19D-03 BMatP= 6.19D-03 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.78D-03 MaxDP=2.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.115072262778995E-01 Delta-E= -0.024261981804 Rises=F Damp=F DIIS: error= 5.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.115072262778995E-01 IErMin= 2 ErrMin= 5.69D-03 ErrMax= 5.69D-03 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 6.19D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: -0.646D+00 0.165D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.610D+00 0.161D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=1.89D-02 DE=-2.43D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.175033963280384E-01 Delta-E= -0.005996170050 Rises=F Damp=F DIIS: error= 6.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.175033963280384E-01 IErMin= 3 ErrMin= 6.18D-04 ErrMax= 6.18D-04 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 1.10D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03 Coeff-Com: 0.205D+00-0.633D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.203D+00-0.629D+00 0.143D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=2.87D-03 DE=-6.00D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.176568181391303E-01 Delta-E= -0.000153421811 Rises=F Damp=F DIIS: error= 9.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.176568181391303E-01 IErMin= 4 ErrMin= 9.35D-05 ErrMax= 9.35D-05 EMaxC= 1.00D-01 BMatC= 6.44D-07 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.812D-01 0.257D+00-0.661D+00 0.148D+01 Coeff: -0.812D-01 0.257D+00-0.661D+00 0.148D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=4.37D-04 DE=-1.53D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.176609267786034E-01 Delta-E= -0.000004108639 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.176609267786034E-01 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 6.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-01-0.622D-01 0.168D+00-0.528D+00 0.140D+01 Coeff: 0.194D-01-0.622D-01 0.168D+00-0.528D+00 0.140D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.92D-06 MaxDP=1.18D-04 DE=-4.11D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.176611613951536E-01 Delta-E= -0.000000234617 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.176611613951536E-01 IErMin= 6 ErrMin= 6.38D-06 ErrMax= 6.38D-06 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 3.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.987D-02-0.274D-01 0.106D+00-0.462D+00 0.138D+01 Coeff: -0.307D-02 0.987D-02-0.274D-01 0.106D+00-0.462D+00 0.138D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=4.67D-05 DE=-2.35D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.176611835917129E-01 Delta-E= -0.000000022197 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.176611835917129E-01 IErMin= 7 ErrMin= 3.18D-06 ErrMax= 3.18D-06 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-03 0.123D-02-0.284D-02-0.155D-03 0.775D-01-0.597D+00 Coeff-Com: 0.152D+01 Coeff: -0.395D-03 0.123D-02-0.284D-02-0.155D-03 0.775D-01-0.597D+00 Coeff: 0.152D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.16D-05 DE=-2.22D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.176611896920349E-01 Delta-E= -0.000000006100 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.176611896920349E-01 IErMin= 8 ErrMin= 1.65D-06 ErrMax= 1.65D-06 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 4.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-03-0.236D-02 0.616D-02-0.194D-01 0.597D-01-0.398D-01 Coeff-Com: -0.758D+00 0.175D+01 Coeff: 0.745D-03-0.236D-02 0.616D-02-0.194D-01 0.597D-01-0.398D-01 Coeff: -0.758D+00 0.175D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.47D-05 DE=-6.10D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.176611917477203E-01 Delta-E= -0.000000002056 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.176611917477203E-01 IErMin= 9 ErrMin= 4.98D-07 ErrMax= 4.98D-07 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-04 0.241D-03-0.616D-03 0.124D-02 0.612D-03 0.551D-02 Coeff-Com: 0.270D-01-0.383D+00 0.135D+01 Coeff: -0.772D-04 0.241D-03-0.616D-03 0.124D-02 0.612D-03 0.551D-02 Coeff: 0.270D-01-0.383D+00 0.135D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=7.76D-06 DE=-2.06D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.176611919503102E-01 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.176611919503102E-01 IErMin=10 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-05 0.876D-05-0.239D-04 0.226D-03-0.241D-02 0.778D-02 Coeff-Com: 0.343D-02-0.768D-02-0.245D+00 0.124D+01 Coeff: -0.243D-05 0.876D-05-0.239D-04 0.226D-03-0.241D-02 0.778D-02 Coeff: 0.343D-02-0.768D-02-0.245D+00 0.124D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=8.32D-08 MaxDP=1.53D-06 DE=-2.03D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.176611919608831E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 2.11D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.176611919608831E-01 IErMin=11 ErrMin= 2.11D-08 ErrMax= 2.11D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D-06 0.210D-05-0.499D-05-0.210D-04 0.408D-03-0.159D-02 Coeff-Com: -0.499D-03 0.550D-02 0.300D-01-0.291D+00 0.126D+01 Coeff: -0.769D-06 0.210D-05-0.499D-05-0.210D-04 0.408D-03-0.159D-02 Coeff: -0.499D-03 0.550D-02 0.300D-01-0.291D+00 0.126D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.73D-07 DE=-1.06D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.176611919602010E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.20D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.176611919608831E-01 IErMin=12 ErrMin= 9.20D-09 ErrMax= 9.20D-09 EMaxC= 1.00D-01 BMatC= 1.10D-14 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-06 0.166D-05-0.428D-05 0.249D-04-0.175D-03 0.526D-03 Coeff-Com: 0.606D-03-0.245D-02-0.914D-02 0.919D-01-0.532D+00 0.145D+01 Coeff: -0.498D-06 0.166D-05-0.428D-05 0.249D-04-0.175D-03 0.526D-03 Coeff: 0.606D-03-0.245D-02-0.914D-02 0.919D-01-0.532D+00 0.145D+01 Gap= 0.342 Goal= None Shift= 0.000 RMSDP=5.60D-09 MaxDP=1.17D-07 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.60D-09 MaxDP=1.17D-07 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.176611919602E-01 A.U. after 13 cycles Convg = 0.5603D-08 -V/T = 0.9999 KE=-1.437339290866D+02 PE=-1.111402816953D+03 EE= 5.978374758954D+02 Leave Link 502 at Thu May 7 12:10:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:10:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:10:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:10:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.37503887D-02 4.72259519D-02-7.48677035D-02 Cartesian Forces: Max 0.017645953 RMS 0.005604131 Leave Link 716 at Thu May 7 12:10:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:10:02 2009, MaxMem= 157286400 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 203.1355445803 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:10:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.160D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:10:04 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:10:04 2009, MaxMem= 157286400 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= -231.077763737714 Leave Link 401 at Thu May 7 12:10:05 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:10:09 2009, MaxMem= 157286400 cpu: 3.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001374 CU -0.000591 UV -0.001317 TOTAL -230.766046 ITN= 1 MaxIt= 64 E= -230.7627650558 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7669360792 DE=-4.17D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7675434530 DE=-6.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7676800895 DE=-1.37D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7678100632 DE=-1.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7678244765 DE=-1.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7678282187 DE=-3.74D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7678294850 DE=-1.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7678299839 DE=-4.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7678302037 DE=-2.20D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7678303102 DE=-1.06D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7678303656 DE=-5.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7678303960 DE=-3.04D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7678304132 DE=-1.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7678304231 DE=-9.97D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7678304290 ( 1) 0.9367941 ( 3)-0.1576748 ( 69)-0.1489551 ( 28) 0.1391618 ( 24)-0.1171099 ( 21)-0.1132366 ( 64)-0.1127892 ( 101)-0.0422959 ( 29)-0.0413750 ( 60)-0.0398573 ( 110) 0.0343204 ( 31)-0.0342914 ( 26) 0.0341704 ( 14)-0.0330342 ( 11)-0.0324427 ( 40)-0.0318933 ( 78)-0.0316372 ( 105) 0.0271364 ( 154)-0.0263424 ( 98) 0.0147783 ( 171) 0.0145514 ( 57)-0.0136915 ( 74)-0.0134510 ( 150)-0.0127132 ( 32) 0.0112919 ( 93)-0.0110057 ( 112) 0.0109602 ( 126) 0.0107132 ( 157) 0.0106472 ( 116) 0.0102775 ( 153) 0.0100498 ( 135) 0.0095518 ( 158) 0.0088978 ( 67) 0.0078225 ( 114) 0.0075845 ( 146) 0.0071494 ( 122)-0.0070563 ( 55) 0.0068341 ( 66)-0.0066779 ( 84)-0.0063407 ( 51) 0.0062806 ( 61)-0.0058564 ( 139)-0.0058452 ( 175)-0.0050422 ( 108) 0.0041399 ( 119) 0.0038043 ( 113) 0.0025882 ( 70) 0.0025654 ( 36) 0.0023957 ( 54)-0.0020728 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195773D+01 2 -0.977206D-06 0.189695D+01 3 -0.949701D-07 0.289065D-06 0.189149D+01 4 -0.395918D-06 -0.293822D-05 -0.402137D-07 0.109862D+00 5 0.126308D-06 0.217830D-06 -0.492237D-06 0.337063D-07 0.397278D-01 6 -0.107265D-07 -0.289879D-06 -0.907910D-06 0.300235D-06 -0.125334D-05 6 6 0.104241D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:10:44 2009, MaxMem= 157286400 cpu: 35.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:10:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433782 TIMES. Leave Link 702 at Thu May 7 12:10:48 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875831 KCalc= 0 KAssym= 607453 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:10:56 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.01832455D-02 5.54857957D-02-1.11808276D-01 Cartesian Forces: Max 0.024282886 RMS 0.003913152 Leave Link 716 at Thu May 7 12:10:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:10:56 2009, MaxMem= 157286400 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= 85.923913796 ECS= 2.327794090 EG= 0.203435451 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.455143338 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 119.7395651726 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:10:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:10:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:10:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:10:57 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.519956310156857E-01 DIIS: error= 5.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.519956310156857E-01 IErMin= 1 ErrMin= 5.90D-03 ErrMax= 5.90D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.52D-03 MaxDP=1.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.467673052564805E-01 Delta-E= -0.005228325759 Rises=F Damp=F DIIS: error= 2.76D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.467673052564805E-01 IErMin= 2 ErrMin= 2.76D-03 ErrMax= 2.76D-03 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 1.17D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02 Coeff-Com: -0.760D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.739D+00 0.174D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.17D-03 MaxDP=1.13D-02 DE=-5.23D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.451636466906962E-01 Delta-E= -0.001603658566 Rises=F Damp=F DIIS: error= 2.78D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.451636466906962E-01 IErMin= 3 ErrMin= 2.78D-04 ErrMax= 2.78D-04 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 2.48D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.78D-03 Coeff-Com: 0.276D+00-0.742D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.275D+00-0.740D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.61D-04 MaxDP=1.82D-03 DE=-1.60D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.451263668194173E-01 Delta-E= -0.000037279871 Rises=F Damp=F DIIS: error= 3.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.451263668194173E-01 IErMin= 4 ErrMin= 3.81D-05 ErrMax= 3.81D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 5.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D+00 0.333D+00-0.721D+00 0.151D+01 Coeff: -0.122D+00 0.333D+00-0.721D+00 0.151D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.30D-04 DE=-3.73D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.451255698070838E-01 Delta-E= -0.000000797012 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.451255698070838E-01 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 EMaxC= 1.00D-01 BMatC= 6.16D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-01-0.108D+00 0.236D+00-0.597D+00 0.143D+01 Coeff: 0.397D-01-0.108D+00 0.236D+00-0.597D+00 0.143D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=8.22D-05 DE=-7.97D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.451255134383359E-01 Delta-E= -0.000000056369 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.451255134383359E-01 IErMin= 6 ErrMin= 4.99D-06 ErrMax= 4.99D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 6.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.484D-01-0.106D+00 0.289D+00-0.936D+00 0.172D+01 Coeff: -0.178D-01 0.484D-01-0.106D+00 0.289D+00-0.936D+00 0.172D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=7.67D-06 MaxDP=5.26D-05 DE=-5.64D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.451254985041771E-01 Delta-E= -0.000000014934 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.451254985041771E-01 IErMin= 7 ErrMin= 2.37D-06 ErrMax= 2.37D-06 EMaxC= 1.00D-01 BMatC= 2.23D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.526D-02 0.121D-01-0.438D-01 0.250D+00-0.109D+01 Coeff-Com: 0.187D+01 Coeff: 0.193D-02-0.526D-02 0.121D-01-0.438D-01 0.250D+00-0.109D+01 Coeff: 0.187D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=5.29D-06 MaxDP=3.74D-05 DE=-1.49D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.451254946188726E-01 Delta-E= -0.000000003885 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.451254946188726E-01 IErMin= 8 ErrMin= 5.49D-07 ErrMax= 5.49D-07 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 2.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.285D-02 0.621D-02-0.148D-01 0.249D-01 0.154D+00 Coeff-Com: -0.618D+00 0.145D+01 Coeff: 0.104D-02-0.285D-02 0.621D-02-0.148D-01 0.249D-01 0.154D+00 Coeff: -0.618D+00 0.145D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=8.19D-06 DE=-3.89D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.451254944304935E-01 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.451254944304935E-01 IErMin= 9 ErrMin= 7.42D-08 ErrMax= 7.42D-08 EMaxC= 1.00D-01 BMatC= 9.18D-13 BMatP= 1.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-03 0.676D-03-0.148D-02 0.368D-02-0.887D-02-0.345D-01 Coeff-Com: 0.172D+00-0.551D+00 0.142D+01 Coeff: -0.247D-03 0.676D-03-0.148D-02 0.368D-02-0.887D-02-0.345D-01 Coeff: 0.172D+00-0.551D+00 0.142D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=1.04D-06 DE=-1.88D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.451254944239992E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.451254944239992E-01 IErMin=10 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 5.25D-14 BMatP= 9.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.867D-04-0.238D-03 0.524D-03-0.130D-02 0.333D-02 0.109D-01 Coeff-Com: -0.572D-01 0.192D+00-0.627D+00 0.148D+01 Coeff: 0.867D-04-0.238D-03 0.524D-03-0.130D-02 0.333D-02 0.109D-01 Coeff: -0.572D-01 0.192D+00-0.627D+00 0.148D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=1.81D-07 DE=-6.49D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.451254944235302E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.60D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.451254944235302E-01 IErMin=11 ErrMin= 5.60D-09 ErrMax= 5.60D-09 EMaxC= 1.00D-01 BMatC= 3.31D-15 BMatP= 5.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-04 0.725D-04-0.161D-03 0.407D-03-0.115D-02-0.251D-02 Coeff-Com: 0.157D-01-0.578D-01 0.209D+00-0.664D+00 0.150D+01 Coeff: -0.264D-04 0.725D-04-0.161D-03 0.407D-03-0.115D-02-0.251D-02 Coeff: 0.157D-01-0.578D-01 0.209D+00-0.664D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=6.87D-08 DE=-4.69D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.451254944235444E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.79D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.451254944235302E-01 IErMin=12 ErrMin= 1.79D-09 ErrMax= 1.79D-09 EMaxC= 1.00D-01 BMatC= 2.14D-16 BMatP= 3.31D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D-05-0.136D-04 0.307D-04-0.797D-04 0.240D-03 0.446D-03 Coeff-Com: -0.304D-02 0.120D-01-0.479D-01 0.183D+00-0.622D+00 0.148D+01 Coeff: 0.496D-05-0.136D-04 0.307D-04-0.797D-04 0.240D-03 0.446D-03 Coeff: -0.304D-02 0.120D-01-0.479D-01 0.183D+00-0.622D+00 0.148D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=2.28D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.80D-09 MaxDP=2.28D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.451254944235E-01 A.U. after 13 cycles Convg = 0.2799D-08 -V/T = 1.0009 KE=-4.958449315010D+01 PE=-1.689945719900D+02 EE= 9.888462546197D+01 Leave Link 502 at Thu May 7 12:10:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:10:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.69846444D-02 5.95421286D-02-1.32296564D-01 Cartesian Forces: Max 0.038183562 RMS 0.008079621 Leave Link 716 at Thu May 7 12:10:58 2009, MaxMem= 157286400 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: 0.045125494424 ONIOM: gridpoint 2 method: high system: model energy: -230.767830428997 ONIOM: gridpoint 3 method: low system: real energy: -0.017661191960 ONIOM: extrapolated energy = -230.830617115381 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.69489898D-02 4.31696190D-02-5.43794149D-02 ONIOM: Dipole moment (Debye): X= 0.2210 Y= 0.1097 Z= -0.1382 Tot= 0.2828 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.69489898D-02 4.31696190D-02-5.43794149D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002155178 -0.003608756 -0.001499972 2 1 -0.000503844 0.000788210 0.000184235 3 1 0.000051768 0.000717895 0.000263194 4 6 -0.001856931 0.001597910 -0.001391831 5 1 0.000215443 -0.000617238 0.000910989 6 1 0.000587747 0.000336514 -0.000265562 7 6 0.000289332 -0.000455540 -0.001691899 8 1 0.000382721 -0.000726662 0.000674907 9 1 -0.000434896 -0.000407619 -0.000147109 10 6 -0.004132520 0.001588721 0.003325215 11 1 -0.000429456 0.000835175 0.001195747 12 1 -0.000478843 -0.000274311 -0.000604693 13 6 0.001371839 0.000971455 -0.003738168 14 1 0.000318397 -0.001060599 0.001310143 15 1 0.000111300 -0.000169643 -0.001004641 16 6 0.002734436 0.002730267 0.001077449 17 1 -0.000039782 -0.000271868 0.000531323 18 1 -0.000083957 -0.000894611 -0.000672657 19 6 -0.000575417 -0.002535564 -0.001141415 20 1 0.001697319 0.001760573 -0.001346678 21 1 0.000030171 -0.000302012 -0.000533842 22 6 0.001627097 -0.000239254 -0.000737621 23 1 -0.000328487 -0.000070872 -0.000021286 24 1 -0.000239152 0.000541779 -0.000321264 25 6 0.002444562 -0.000135645 0.002302199 26 1 -0.000127441 0.000006712 -0.000257982 27 1 -0.000712015 -0.000776321 -0.000004007 28 6 0.000422037 0.002692693 0.001981353 29 1 -0.000151224 -0.000017912 -0.000884983 30 1 -0.000211858 -0.000960216 -0.000294861 31 6 -0.002053334 -0.000212670 -0.000028894 32 6 -0.001249496 -0.001627349 0.002017996 33 6 0.000012577 -0.000300491 0.000096677 34 6 0.000691445 -0.000246926 0.000296262 35 1 0.000063619 0.000046558 0.000484223 36 6 -0.000131445 0.000283982 -0.000604529 37 1 0.000011693 -0.000179661 -0.000097150 38 6 0.002940326 0.001239109 0.001018923 39 1 -0.000147636 0.000122800 -0.000066557 40 1 0.000039078 -0.000168614 -0.000313235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004132520 RMS 0.001221681 Leave Link 716 at Thu May 7 12:10:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006048149 RMS 0.000845166 Search for a local minimum. Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84517D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.66D-03 DEPred=-2.03D-03 R= 8.21D-01 SS= 1.41D+00 RLast= 6.48D-01 DXNew= 3.0861D+00 1.9446D+00 Trust test= 8.21D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00244 0.00257 0.00301 0.00423 Eigenvalues --- 0.00558 0.00645 0.00986 0.01618 0.01717 Eigenvalues --- 0.01756 0.01894 0.01915 0.02007 0.02315 Eigenvalues --- 0.02350 0.02402 0.02443 0.02546 0.03056 Eigenvalues --- 0.03103 0.03175 0.03341 0.03759 0.03989 Eigenvalues --- 0.04355 0.04452 0.04529 0.04664 0.04754 Eigenvalues --- 0.04884 0.04969 0.05071 0.05178 0.05414 Eigenvalues --- 0.05695 0.06679 0.07147 0.07755 0.08041 Eigenvalues --- 0.08258 0.09075 0.09294 0.09342 0.09494 Eigenvalues --- 0.09849 0.10175 0.10602 0.10703 0.11189 Eigenvalues --- 0.11868 0.12353 0.12719 0.12882 0.13117 Eigenvalues --- 0.13456 0.14196 0.15515 0.15877 0.15890 Eigenvalues --- 0.15930 0.15958 0.18092 0.20663 0.21871 Eigenvalues --- 0.21887 0.22004 0.22513 0.22652 0.23200 Eigenvalues --- 0.23648 0.24387 0.24760 0.26639 0.26987 Eigenvalues --- 0.27120 0.27949 0.28279 0.28489 0.29925 Eigenvalues --- 0.30187 0.32333 0.33277 0.36739 0.37090 Eigenvalues --- 0.37203 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37320 Eigenvalues --- 0.38322 0.39832 0.41243 0.44121 0.44566 Eigenvalues --- 0.46767 0.48212 0.51048 0.588031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.05084818D-03 EMin= 9.89988836D-04 Quartic linear search produced a step of 0.16664. Iteration 1 RMS(Cart)= 0.08769074 RMS(Int)= 0.00457773 Iteration 2 RMS(Cart)= 0.00621714 RMS(Int)= 0.00041809 Iteration 3 RMS(Cart)= 0.00003128 RMS(Int)= 0.00041776 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12820 -0.00089 0.00018 -0.00276 -0.00257 2.12563 R2 2.12544 -0.00001 0.00024 -0.00039 -0.00015 2.12529 R3 2.88245 0.00183 0.00073 0.01191 0.01249 2.89493 R4 2.77992 0.00333 -0.00038 0.01279 0.01153 2.79145 R5 2.12285 -0.00026 0.00058 0.00036 0.00093 2.12378 R6 2.12616 -0.00032 0.00014 -0.00172 -0.00158 2.12458 R7 2.87431 0.00071 -0.00065 0.00002 -0.00018 2.87413 R8 2.11743 0.00045 -0.00012 -0.00076 -0.00088 2.11654 R9 2.12291 -0.00008 0.00066 0.00135 0.00202 2.12493 R10 2.85166 0.00172 0.00067 0.00840 0.00996 2.86162 R11 2.11894 0.00020 -0.00035 -0.00352 -0.00387 2.11507 R12 2.12481 -0.00035 0.00026 -0.00078 -0.00052 2.12430 R13 2.84661 0.00605 -0.00176 0.01625 0.01499 2.86160 R14 2.12154 -0.00160 0.00012 -0.00478 -0.00466 2.11689 R15 2.11740 0.00079 0.00046 0.00247 0.00293 2.12033 R16 2.87939 0.00301 -0.00195 0.00964 0.00856 2.88795 R17 2.12045 -0.00035 0.00037 -0.00080 -0.00043 2.12002 R18 2.12254 -0.00099 0.00046 -0.00173 -0.00127 2.12127 R19 2.85600 0.00141 0.00004 0.00917 0.00931 2.86531 R20 2.12562 -0.00259 0.00057 -0.00457 -0.00400 2.12162 R21 2.13043 0.00055 0.00031 0.00113 0.00145 2.13188 R22 2.84962 0.00213 -0.00100 -0.00013 -0.00032 2.84930 R23 2.13392 0.00001 -0.00046 -0.00401 -0.00447 2.12945 R24 2.13019 0.00008 0.00108 0.00306 0.00413 2.13433 R25 2.86402 0.00338 -0.00120 0.00329 0.00247 2.86649 R26 2.13367 -0.00022 0.00071 0.00044 0.00116 2.13483 R27 2.13619 -0.00104 0.00085 -0.00058 0.00027 2.13646 R28 2.86488 0.00311 -0.00191 -0.00024 -0.00256 2.86232 R29 2.13811 -0.00087 0.00117 0.00075 0.00192 2.14002 R30 2.13838 -0.00089 -0.00028 -0.00480 -0.00509 2.13329 R31 2.77294 0.00254 -0.00135 0.00317 0.00092 2.77386 R32 2.64542 0.00056 -0.00022 0.00033 -0.00014 2.64528 R33 2.66094 0.00006 -0.00057 -0.00226 -0.00294 2.65801 R34 2.64444 -0.00015 -0.00051 -0.00023 -0.00132 2.64311 R35 2.03445 0.00009 0.00004 0.00007 0.00012 2.03457 R36 2.62873 0.00030 0.00058 0.00208 0.00234 2.63107 R37 2.03428 -0.00020 -0.00002 -0.00071 -0.00073 2.03355 R38 2.65572 0.00064 0.00018 0.00344 0.00329 2.65901 R39 2.03341 -0.00009 -0.00003 -0.00054 -0.00056 2.03285 R40 2.65815 -0.00033 0.00011 -0.00142 -0.00153 2.65662 R41 2.03344 -0.00009 0.00007 0.00001 0.00008 2.03351 A1 1.86269 0.00021 -0.00094 -0.00005 -0.00113 1.86157 A2 1.89512 0.00030 0.00106 0.00871 0.01032 1.90544 A3 1.91556 -0.00027 0.00166 0.00978 0.01156 1.92712 A4 1.88637 -0.00069 -0.00056 -0.00905 -0.00941 1.87696 A5 1.92502 0.00023 0.00016 -0.00244 -0.00172 1.92330 A6 1.97534 0.00022 -0.00138 -0.00668 -0.00947 1.96587 A7 1.90445 -0.00033 -0.00029 -0.00319 -0.00347 1.90098 A8 1.86209 -0.00011 -0.00047 0.00196 0.00117 1.86326 A9 2.05381 0.00037 0.00146 -0.00058 0.00140 2.05521 A10 1.86519 0.00026 -0.00054 0.00313 0.00266 1.86785 A11 1.88779 -0.00013 0.00013 0.00192 0.00162 1.88941 A12 1.88206 -0.00005 -0.00048 -0.00282 -0.00317 1.87889 A13 1.91721 -0.00002 -0.00064 -0.00796 -0.00863 1.90858 A14 1.88780 -0.00001 0.00022 0.00212 0.00201 1.88981 A15 1.96198 -0.00044 0.00218 0.00464 0.00741 1.96939 A16 1.86696 0.00011 -0.00089 0.00134 0.00055 1.86751 A17 1.92135 0.00033 0.00028 0.00066 0.00093 1.92228 A18 1.90576 0.00005 -0.00131 -0.00089 -0.00255 1.90321 A19 1.86861 0.00004 0.00351 0.00512 0.00878 1.87740 A20 1.90834 0.00011 0.00146 0.00890 0.01027 1.91861 A21 2.05383 -0.00073 -0.00068 -0.00915 -0.01027 2.04355 A22 1.86890 -0.00040 -0.00166 -0.00738 -0.00909 1.85981 A23 1.85353 0.00059 -0.00467 -0.01073 -0.01511 1.83842 A24 1.90163 0.00040 0.00175 0.01211 0.01389 1.91552 A25 1.92839 -0.00064 0.00281 0.00346 0.00534 1.93373 A26 1.92139 0.00053 -0.00176 -0.00546 -0.00790 1.91349 A27 1.91237 0.00049 -0.00237 0.00702 0.00699 1.91937 A28 1.87307 0.00003 -0.00037 -0.00357 -0.00346 1.86960 A29 1.91959 0.00009 0.00292 0.00980 0.01167 1.93126 A30 1.90866 -0.00053 -0.00115 -0.01164 -0.01331 1.89534 A31 1.90306 0.00145 -0.00066 0.00104 -0.00034 1.90272 A32 1.91982 -0.00055 0.00240 0.00726 0.00963 1.92945 A33 1.93706 -0.00117 -0.00100 -0.00511 -0.00489 1.93217 A34 1.87183 -0.00008 -0.00048 0.00127 0.00097 1.87280 A35 1.91234 -0.00039 0.00051 -0.00296 -0.00287 1.90947 A36 1.91850 0.00078 -0.00076 -0.00129 -0.00235 1.91614 A37 1.92377 -0.00064 0.00216 0.00335 0.00529 1.92906 A38 1.87508 -0.00013 -0.00042 0.00086 0.00012 1.87520 A39 2.05620 0.00007 -0.00385 -0.00743 -0.01076 2.04544 A40 1.84386 -0.00011 -0.00103 -0.00195 -0.00281 1.84105 A41 1.89579 0.00026 0.00539 0.01191 0.01746 1.91325 A42 1.85648 0.00058 -0.00225 -0.00701 -0.00987 1.84662 A43 1.83831 0.00004 0.00079 -0.00377 -0.00357 1.83474 A44 1.87611 -0.00051 -0.00312 -0.01188 -0.01546 1.86065 A45 2.16588 0.00020 0.00333 0.01559 0.02052 2.18641 A46 1.84448 0.00028 -0.00114 0.00189 0.00090 1.84539 A47 1.86329 -0.00010 -0.00114 -0.00678 -0.00834 1.85495 A48 1.85362 0.00014 0.00067 0.00352 0.00371 1.85733 A49 1.83846 0.00053 -0.00039 0.00244 0.00190 1.84036 A50 1.86006 -0.00060 -0.00009 -0.00402 -0.00393 1.85613 A51 2.20657 0.00017 0.00146 0.00321 0.00459 2.21116 A52 1.84003 0.00006 -0.00070 0.00037 -0.00033 1.83971 A53 1.85886 -0.00014 -0.00232 -0.00006 -0.00225 1.85661 A54 1.83200 -0.00003 0.00170 -0.00229 -0.00068 1.83132 A55 1.86040 0.00086 0.00033 0.00585 0.00654 1.86694 A56 1.86343 -0.00118 0.00212 0.00175 0.00443 1.86786 A57 2.12253 0.00100 -0.00273 -0.00534 -0.00977 2.11276 A58 1.84068 0.00026 -0.00059 0.00097 0.00018 1.84086 A59 1.87949 -0.00118 -0.00159 -0.00561 -0.00651 1.87298 A60 1.87912 0.00018 0.00268 0.00317 0.00623 1.88535 A61 2.15564 -0.00013 -0.00256 -0.00546 -0.00899 2.14665 A62 2.05674 0.00024 0.00187 0.00299 0.00473 2.06147 A63 2.07046 -0.00012 0.00110 0.00311 0.00459 2.07505 A64 2.09657 -0.00020 0.00014 -0.00180 -0.00186 2.09471 A65 2.09463 -0.00019 -0.00031 -0.00221 -0.00242 2.09221 A66 2.08752 0.00035 0.00039 0.00414 0.00458 2.09210 A67 2.10630 0.00015 -0.00064 -0.00069 -0.00157 2.10472 A68 2.09052 -0.00007 0.00048 0.00088 0.00148 2.09200 A69 2.08335 -0.00011 0.00025 -0.00024 0.00011 2.08346 A70 2.10275 0.00015 -0.00047 -0.00097 -0.00171 2.10104 A71 2.08018 0.00010 0.00026 0.00235 0.00268 2.08286 A72 2.09434 -0.00025 0.00020 -0.00027 0.00004 2.09438 A73 2.09592 -0.00006 -0.00008 -0.00142 -0.00188 2.09404 A74 2.08626 0.00030 0.00048 0.00417 0.00478 2.09104 A75 2.09514 -0.00025 -0.00047 -0.00293 -0.00320 2.09193 A76 2.09747 0.00054 0.00002 0.00914 0.00861 2.10608 A77 2.09640 -0.00042 -0.00117 -0.00880 -0.01011 2.08628 A78 2.06991 -0.00005 0.00064 0.00223 0.00342 2.07333 D1 3.07482 -0.00039 -0.00902 -0.06457 -0.07359 3.00123 D2 1.06559 -0.00048 -0.00799 -0.06767 -0.07559 0.98999 D3 -1.05004 -0.00057 -0.00797 -0.06514 -0.07330 -1.12334 D4 1.06050 -0.00043 -0.00817 -0.06428 -0.07261 0.98788 D5 -0.94874 -0.00052 -0.00715 -0.06739 -0.07462 -1.02336 D6 -3.06436 -0.00061 -0.00713 -0.06485 -0.07233 -3.13669 D7 -1.07682 -0.00037 -0.00706 -0.05030 -0.05777 -1.13459 D8 -3.08606 -0.00046 -0.00603 -0.05341 -0.05977 3.13736 D9 1.08150 -0.00056 -0.00601 -0.05087 -0.05748 1.02402 D10 0.05686 -0.00054 0.02077 -0.00567 0.01497 0.07182 D11 2.98514 -0.00018 0.01798 0.00851 0.02603 3.01117 D12 2.10430 -0.00031 0.02071 -0.00129 0.01955 2.12385 D13 -1.25059 0.00005 0.01792 0.01288 0.03061 -1.21998 D14 -2.06323 -0.00088 0.01914 -0.01935 -0.00015 -2.06338 D15 0.86506 -0.00052 0.01636 -0.00517 0.01091 0.87597 D16 1.00985 -0.00049 -0.01717 -0.10964 -0.12680 0.88305 D17 3.04179 -0.00037 -0.01845 -0.11117 -0.12971 2.91209 D18 -1.13593 -0.00059 -0.01858 -0.10795 -0.12686 -1.26279 D19 -3.10665 -0.00077 -0.01636 -0.11276 -0.12907 3.04746 D20 -1.07470 -0.00065 -0.01764 -0.11430 -0.13198 -1.20669 D21 1.03076 -0.00088 -0.01777 -0.11107 -0.12914 0.90162 D22 -1.09542 -0.00055 -0.01717 -0.10957 -0.12677 -1.22218 D23 0.93653 -0.00043 -0.01846 -0.11110 -0.12968 0.80685 D24 3.04200 -0.00066 -0.01858 -0.10788 -0.12683 2.91516 D25 1.09289 -0.00022 -0.00051 -0.01205 -0.01226 1.08063 D26 -0.92610 0.00017 -0.00114 -0.01066 -0.01162 -0.93772 D27 -3.10682 0.00011 -0.00429 -0.02799 -0.03172 -3.13854 D28 -1.05056 -0.00013 -0.00140 -0.00553 -0.00700 -1.05756 D29 -3.06955 0.00027 -0.00203 -0.00413 -0.00636 -3.07591 D30 1.03292 0.00020 -0.00519 -0.02146 -0.02647 1.00645 D31 -3.09520 -0.00049 0.00029 -0.00702 -0.00670 -3.10190 D32 1.16899 -0.00009 -0.00034 -0.00562 -0.00606 1.16293 D33 -1.01173 -0.00016 -0.00349 -0.02295 -0.02616 -1.03789 D34 1.33394 0.00055 0.01290 0.14137 0.15368 1.48762 D35 -0.73184 0.00057 0.01270 0.14704 0.15958 -0.57226 D36 -2.83154 0.00058 0.01681 0.16040 0.17653 -2.65501 D37 -2.85784 0.00060 0.01339 0.13391 0.14717 -2.71067 D38 1.35956 0.00062 0.01318 0.13957 0.15307 1.51264 D39 -0.74014 0.00063 0.01730 0.15294 0.17002 -0.57011 D40 -0.85010 0.00063 0.00989 0.12564 0.13537 -0.71473 D41 -2.91588 0.00065 0.00969 0.13130 0.14128 -2.77461 D42 1.26760 0.00066 0.01380 0.14466 0.15822 1.42583 D43 -2.85710 0.00051 0.00942 0.05640 0.06599 -2.79111 D44 -0.80902 0.00095 0.00984 0.06274 0.07256 -0.73646 D45 1.31796 0.00078 0.00985 0.06263 0.07283 1.39079 D46 -0.73410 0.00010 0.01326 0.07152 0.08500 -0.64910 D47 1.31398 0.00054 0.01368 0.07785 0.09157 1.40555 D48 -2.84222 0.00037 0.01369 0.07774 0.09184 -2.75038 D49 1.31865 -0.00012 0.01386 0.06601 0.07963 1.39828 D50 -2.91646 0.00032 0.01428 0.07234 0.08620 -2.83026 D51 -0.78948 0.00015 0.01429 0.07223 0.08647 -0.70301 D52 -0.81679 0.00119 0.00382 0.01283 0.01625 -0.80053 D53 1.18408 0.00065 0.00349 0.01272 0.01572 1.19979 D54 -3.00515 0.00135 -0.00253 -0.00076 -0.00408 -3.00924 D55 -2.91942 0.00038 0.00495 0.01673 0.02163 -2.89780 D56 -0.91856 -0.00016 0.00462 0.01662 0.02109 -0.89747 D57 1.17539 0.00054 -0.00141 0.00315 0.00129 1.17668 D58 1.31097 0.00025 0.00568 0.01771 0.02354 1.33451 D59 -2.97135 -0.00029 0.00534 0.01760 0.02300 -2.94835 D60 -0.87740 0.00041 -0.00068 0.00413 0.00320 -0.87420 D61 -3.09576 -0.00024 0.01091 0.00863 0.01963 -3.07614 D62 -1.13493 -0.00013 0.00864 0.00399 0.01259 -1.12234 D63 1.03835 -0.00029 0.00925 0.01007 0.01931 1.05766 D64 0.98536 0.00036 0.00612 -0.00077 0.00525 0.99061 D65 2.94619 0.00047 0.00385 -0.00541 -0.00178 2.94441 D66 -1.16371 0.00032 0.00446 0.00067 0.00493 -1.15878 D67 -0.99212 0.00009 0.00587 -0.00060 0.00536 -0.98676 D68 0.96871 0.00020 0.00360 -0.00524 -0.00167 0.96704 D69 -3.14119 0.00004 0.00421 0.00084 0.00504 -3.13616 D70 2.48046 0.00047 -0.01061 -0.05033 -0.06115 2.41931 D71 -1.85358 0.00052 -0.01159 -0.05053 -0.06232 -1.91591 D72 0.30497 -0.00004 -0.00795 -0.05561 -0.06373 0.24124 D73 0.34253 0.00036 -0.01322 -0.05044 -0.06383 0.27870 D74 2.29168 0.00041 -0.01420 -0.05063 -0.06501 2.22667 D75 -1.83296 -0.00015 -0.01056 -0.05572 -0.06641 -1.89936 D76 -1.61964 0.00002 -0.01173 -0.05117 -0.06283 -1.68247 D77 0.32950 0.00007 -0.01272 -0.05136 -0.06401 0.26550 D78 2.48805 -0.00048 -0.00907 -0.05644 -0.06541 2.42265 D79 2.61075 0.00114 -0.00908 0.02851 0.01909 2.62984 D80 -1.71149 0.00130 -0.00867 0.03301 0.02427 -1.68722 D81 0.45081 0.00121 -0.00498 0.03499 0.02958 0.48039 D82 0.44376 0.00035 -0.00722 0.02212 0.01473 0.45849 D83 2.40471 0.00050 -0.00681 0.02663 0.01991 2.42462 D84 -1.71618 0.00042 -0.00313 0.02860 0.02522 -1.69096 D85 -1.50214 0.00035 -0.00624 0.02270 0.01629 -1.48586 D86 0.45880 0.00050 -0.00583 0.02721 0.02146 0.48027 D87 2.62110 0.00042 -0.00215 0.02918 0.02677 2.64787 D88 0.57167 0.00165 0.00380 0.08729 0.09090 0.66257 D89 -2.54099 0.00183 -0.00514 0.06062 0.05576 -2.48522 D90 -1.57938 0.00075 0.00708 0.08851 0.09535 -1.48403 D91 1.59115 0.00093 -0.00185 0.06184 0.06022 1.65137 D92 2.72667 0.00094 0.00722 0.08857 0.09531 2.82197 D93 -0.38599 0.00112 -0.00172 0.06190 0.06017 -0.32582 D94 -2.94213 0.00090 -0.01241 -0.02342 -0.03492 -2.97705 D95 0.09761 0.00052 -0.00994 -0.02172 -0.03120 0.06641 D96 0.17031 0.00072 -0.00337 0.00344 0.00047 0.17079 D97 -3.07313 0.00034 -0.00091 0.00514 0.00419 -3.06894 D98 2.95359 -0.00086 0.01117 0.02566 0.03639 2.98998 D99 -0.10398 -0.00032 0.00993 0.02632 0.03611 -0.06786 D100 -0.16051 -0.00069 0.00287 0.00047 0.00296 -0.15755 D101 3.06511 -0.00015 0.00163 0.00113 0.00269 3.06779 D102 -0.00935 -0.00034 0.00153 -0.00707 -0.00559 -0.01494 D103 3.01566 -0.00029 0.00142 0.00377 0.00481 3.02047 D104 -3.04950 0.00007 -0.00088 -0.00840 -0.00890 -3.05840 D105 -0.02449 0.00012 -0.00099 0.00244 0.00151 -0.02299 D106 -0.01176 0.00021 -0.00036 -0.00098 -0.00132 -0.01308 D107 -3.03717 0.00035 0.00043 0.00101 0.00184 -3.03533 D108 3.04615 -0.00033 0.00089 -0.00158 -0.00099 3.04517 D109 0.02074 -0.00019 0.00168 0.00041 0.00218 0.02292 D110 2.76881 0.00016 -0.00190 0.01927 0.01669 2.78550 D111 -0.16268 -0.00015 0.00104 0.00667 0.00736 -0.15533 D112 -0.25526 0.00009 -0.00180 0.00817 0.00605 -0.24921 D113 3.09644 -0.00022 0.00115 -0.00444 -0.00329 3.09315 D114 -2.75889 -0.00023 0.00120 -0.01750 -0.01544 -2.77433 D115 0.17273 0.00020 -0.00160 -0.00268 -0.00392 0.16882 D116 0.26593 -0.00033 0.00047 -0.01903 -0.01807 0.24785 D117 -3.08563 0.00009 -0.00233 -0.00420 -0.00655 -3.09218 Item Value Threshold Converged? Maximum Force 0.006048 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.517059 0.001800 NO RMS Displacement 0.087386 0.001200 NO Predicted change in Energy=-2.210906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:10:59 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.332720 1.248320 1.557342 2 1 0 -0.136434 0.220305 1.145138 3 1 0 -1.389640 1.245178 1.941738 4 6 0 -0.258795 2.269783 0.418059 5 1 0 -0.598870 3.269600 0.802462 6 1 0 -1.004583 1.944507 -0.357827 7 6 0 1.079837 2.457596 -0.279080 8 1 0 1.483378 1.458054 -0.583265 9 1 0 0.906685 3.043391 -1.223156 10 6 0 2.091312 3.189320 0.578015 11 1 0 2.276162 2.565860 1.488972 12 1 0 1.656627 4.161512 0.937954 13 6 0 3.458871 3.432379 -0.025139 14 1 0 3.460845 4.367160 -0.642430 15 1 0 3.725295 2.584074 -0.709496 16 6 0 4.510099 3.514703 1.081050 17 1 0 5.416411 4.044466 0.685400 18 1 0 4.124156 4.115025 1.947496 19 6 0 4.902682 2.127870 1.551801 20 1 0 3.990277 1.493629 1.712225 21 1 0 5.469329 1.633193 0.711021 22 6 0 5.800155 2.038675 2.760106 23 1 0 6.016301 0.939850 2.885295 24 1 0 6.782797 2.512756 2.468062 25 6 0 5.463671 2.566027 4.141991 26 1 0 5.827594 1.775648 4.862468 27 1 0 6.134003 3.460169 4.313308 28 6 0 4.099820 3.000215 4.637607 29 1 0 4.077100 2.808090 5.753412 30 1 0 4.048777 4.122220 4.524089 31 6 0 2.871559 2.430088 4.071074 32 6 0 2.754119 1.084024 3.705252 33 6 0 1.764592 3.280425 3.898010 34 6 0 1.632346 0.647874 2.992727 35 1 0 3.567817 0.404380 3.892734 36 6 0 0.638798 2.845620 3.203718 37 1 0 1.814562 4.300676 4.236531 38 6 0 0.608224 1.551717 2.654890 39 1 0 1.604211 -0.360741 2.619752 40 1 0 -0.159628 3.535753 2.993477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124836 0.000000 3 H 1.124656 1.804290 0.000000 4 C 1.531933 2.178067 2.156438 0.000000 5 H 2.173994 3.103140 2.453885 1.123856 0.000000 6 H 2.145681 2.446520 2.434200 1.124279 1.807414 7 C 2.613448 2.917736 3.535577 1.520924 2.155723 8 H 2.815031 2.672675 3.830821 2.167192 3.088316 9 H 3.534059 3.829717 4.303863 2.156478 2.533969 10 C 3.256147 3.754934 4.213841 2.528663 2.700722 11 H 2.923499 3.382376 3.922665 2.767764 3.038479 12 H 3.581596 4.334871 4.335012 2.741856 2.429225 13 C 4.653012 4.961168 5.671024 3.920343 4.144476 14 H 5.381198 5.773406 6.320751 4.399925 4.446756 15 H 4.836349 4.892854 5.914748 4.152485 4.631886 16 C 5.368076 5.696265 6.379533 4.973100 5.122426 17 H 6.452226 6.757933 7.465704 5.952221 6.066113 18 H 5.313564 5.827971 6.215947 4.995433 4.932831 19 C 5.308773 5.403413 6.365887 5.286431 5.668521 20 H 4.332721 4.355765 5.390540 4.509090 5.004200 21 H 5.876066 5.797352 6.979303 5.770829 6.285637 22 C 6.299481 6.415425 7.279596 6.499959 6.804048 23 H 6.493741 6.434441 7.472047 6.872612 7.316174 24 H 7.284146 7.408186 8.286887 7.337954 7.605001 25 C 6.481891 6.770872 7.318034 6.833889 6.957145 26 H 7.010806 7.197726 7.803879 7.552554 7.746934 27 H 7.369269 7.736433 8.193640 7.580095 7.595652 28 C 5.674908 6.153949 6.362549 6.110290 6.071128 29 H 6.283820 6.759193 6.845203 6.896068 6.825657 30 H 6.021495 6.645166 6.672502 6.232670 6.014822 31 C 4.240616 4.742601 4.908757 4.813453 4.840711 32 C 3.764184 3.956702 4.506294 4.614034 4.944235 33 C 3.742578 4.533932 4.233014 4.150368 3.894674 34 C 2.506461 2.593257 3.254804 3.582725 4.080322 35 H 4.623902 4.615694 5.393487 5.495093 5.926259 36 C 2.491138 3.425056 2.875511 2.982810 2.734522 37 H 4.594099 5.478368 4.986888 4.796255 4.322106 38 C 1.477172 2.146281 2.143365 2.504148 2.799944 39 H 2.733038 2.354134 3.464365 3.903576 4.619035 40 H 2.706436 3.795931 2.804606 2.871462 2.250403 6 7 8 9 10 6 H 0.000000 7 C 2.148085 0.000000 8 H 2.545076 1.120026 0.000000 9 H 2.368393 1.124463 1.804253 0.000000 10 C 3.465534 1.514303 2.171505 2.160753 0.000000 11 H 3.815761 2.137504 2.479900 3.075571 1.119247 12 H 3.698135 2.171910 3.106897 2.546175 1.124129 13 C 4.716658 2.583504 2.848164 2.846087 1.514295 14 H 5.088250 3.073704 3.518063 2.934849 2.180003 15 H 4.785861 2.683226 2.511980 2.901617 2.166543 16 C 5.911649 3.838506 4.020048 4.303033 2.491877 17 H 6.835738 4.717442 4.875222 4.998236 3.434980 18 H 6.027406 4.119780 4.520835 4.642580 2.620088 19 C 6.210965 4.251469 4.086416 4.950410 3.158914 20 H 5.425591 3.655844 3.399277 4.530648 2.787090 21 H 6.568934 4.574667 4.194479 5.152419 3.721588 22 C 7.485642 5.629703 5.490885 6.389200 4.454326 23 H 7.798717 6.056855 5.731215 6.885668 5.078306 24 H 8.303725 6.330370 6.205387 6.959552 5.102945 25 C 7.903983 6.227008 6.276813 7.055409 4.946031 26 H 8.599921 7.031484 6.973456 7.928262 5.857885 27 H 8.664649 6.902157 7.043664 7.625680 5.510819 28 C 7.219682 5.795563 6.039994 6.674318 4.533228 29 H 7.994781 6.745176 6.978787 7.666772 5.556386 30 H 7.356084 5.886936 6.305879 6.638331 4.502608 31 C 5.905542 4.704770 4.953258 5.680294 3.658781 32 C 5.601507 4.534845 4.488436 5.616167 3.827688 33 C 5.250252 4.312078 4.845817 5.197935 3.337277 34 C 4.456552 3.779561 3.669646 4.902933 3.535595 35 H 6.430093 5.273497 5.048730 6.341792 4.574201 36 C 4.024587 3.531991 4.120666 4.439379 3.020305 37 H 5.882791 4.932293 5.605410 5.675667 3.833595 38 C 3.439752 3.106641 3.355639 4.165743 3.032277 39 H 4.581043 4.076913 3.685368 5.180985 4.124184 40 H 3.804898 3.661738 4.450773 4.377149 3.319820 11 12 13 14 15 11 H 0.000000 12 H 1.798207 0.000000 13 C 2.107650 2.169623 0.000000 14 H 3.031671 2.407303 1.120208 0.000000 15 H 2.633169 3.079252 1.122029 1.803837 0.000000 16 C 2.461134 2.929358 1.528238 2.190434 2.165189 17 H 3.562748 3.770074 2.170594 2.385687 2.634076 18 H 2.454636 2.666464 2.190867 2.685381 3.092330 19 C 2.663530 3.879353 2.504611 3.450792 2.589947 20 H 2.034137 3.628088 2.656988 3.752583 2.669086 21 H 3.416342 4.580457 2.796596 3.652453 2.442068 22 C 3.783152 4.999550 3.896359 4.740408 4.079294 23 H 4.310715 5.760034 4.606927 5.542711 4.568884 24 H 4.612071 5.597968 4.255614 4.914198 4.410247 25 C 4.147135 5.225419 4.704760 5.490544 5.153562 26 H 4.961611 6.204121 5.678408 6.528502 6.009991 27 H 4.864114 5.650822 5.096982 5.703310 5.638970 28 C 3.664464 4.583147 4.726392 5.491413 5.376333 29 H 4.635462 5.556894 5.844963 6.611903 6.476351 30 H 3.844003 4.310949 4.638895 5.205630 5.464517 31 C 2.653335 3.780255 4.257756 5.129973 4.858645 32 C 2.708538 4.281747 4.463997 5.493704 4.762702 33 C 2.564327 3.090292 4.276070 4.967280 5.055529 34 C 2.520803 4.070421 4.494127 5.512790 4.672875 35 H 3.481155 5.147758 4.952815 6.023519 5.094741 36 C 2.387379 2.810913 4.326964 5.007183 4.990803 37 H 3.282034 3.305287 4.649680 5.149654 5.573223 38 C 2.273734 3.295155 4.341156 5.190037 4.701168 39 H 3.208610 4.825139 4.982267 6.036719 4.924919 40 H 3.022797 2.813455 4.713413 5.197969 5.450718 16 17 18 19 20 16 C 0.000000 17 H 1.121869 0.000000 18 H 1.122527 1.807702 0.000000 19 C 1.516256 2.165157 2.170590 0.000000 20 H 2.180215 3.097579 2.635336 1.122711 0.000000 21 H 2.144090 2.411990 3.081858 1.128142 1.791502 22 C 2.581110 2.911161 2.789361 1.507785 2.161201 23 H 3.486231 3.852018 3.813321 2.104696 2.405729 24 H 2.844795 2.718645 3.147480 2.126618 3.067259 25 C 3.343448 3.759792 3.001584 2.686219 3.037217 26 H 4.365688 4.771216 4.107487 3.455436 3.657772 27 H 3.617669 3.744070 3.172600 3.304102 3.902367 28 C 3.616922 4.294626 2.912060 3.305718 3.292364 29 H 4.745288 5.385826 4.024338 4.335645 4.250475 30 H 3.526530 4.075783 2.577706 3.679821 3.849610 31 C 3.577911 4.532690 2.986235 3.250159 2.773564 32 C 3.984733 4.997151 3.762137 3.216099 2.380761 33 C 3.940553 4.923455 3.173107 4.084200 3.594993 34 C 4.489396 5.583882 4.395766 3.868043 2.813330 35 H 4.297391 5.191774 4.226388 3.198789 2.473773 36 C 4.465463 5.532155 3.916274 4.628683 3.909584 37 H 4.223830 5.064533 3.257050 4.633071 4.357221 38 C 4.642727 5.762929 4.408257 4.471144 3.511449 39 H 5.082406 6.138439 5.180206 4.267742 3.155250 40 H 5.046203 6.056254 4.447520 5.448628 4.799332 21 22 23 24 25 21 H 0.000000 22 C 2.114855 0.000000 23 H 2.346778 1.126857 0.000000 24 H 2.363477 1.129437 1.798786 0.000000 25 C 3.555526 1.516881 2.128177 2.131894 0.000000 26 H 4.169311 2.118929 2.154850 2.681216 1.129702 27 H 4.093422 2.131791 2.899152 2.173352 1.130568 28 C 4.377485 2.709374 3.314905 3.484667 1.514676 29 H 5.361379 3.538473 3.934070 4.266326 2.139591 30 H 4.769980 3.243473 4.084639 3.780541 2.137676 31 C 4.321273 3.232416 3.676449 4.227797 2.596643 32 C 4.079138 3.329113 3.366741 4.449962 3.119094 33 C 5.157068 4.372932 4.957914 5.274130 3.775325 34 C 4.571594 4.399894 4.394980 5.502745 4.436121 35 H 3.905000 2.989499 2.701247 4.100127 2.886020 36 C 5.569340 5.242858 5.714095 6.196831 4.923203 37 H 5.736027 4.814710 5.547576 5.568438 4.041527 38 C 5.235991 5.215778 5.447454 6.251708 5.178383 39 H 4.749543 4.835581 4.607449 5.924335 5.077264 40 H 6.365099 6.149367 6.700187 7.037034 5.820734 26 27 28 29 30 26 H 0.000000 27 H 1.798075 0.000000 28 C 2.129631 2.110599 0.000000 29 H 2.218997 2.594215 1.132452 0.000000 30 H 2.963966 2.197933 1.128888 1.799715 0.000000 31 C 3.129336 3.429764 1.467866 2.103919 2.110539 32 C 3.356150 4.176052 2.520314 2.986242 3.402538 33 C 4.438752 4.392782 2.465525 3.002218 2.513582 34 C 4.729473 5.469721 3.785177 4.273726 4.500587 35 H 2.815556 4.012485 2.752494 3.082096 3.801613 36 C 5.551567 5.639693 3.749482 4.280686 3.873118 37 H 4.782467 4.401127 2.659787 3.106094 2.259702 38 C 5.671452 6.076740 4.268554 4.817926 4.683886 39 H 5.237451 6.163319 4.647131 5.096714 5.449710 40 H 6.514440 6.430976 4.597050 5.108483 4.516347 31 32 33 34 35 31 C 0.000000 32 C 1.399823 0.000000 33 C 1.406556 2.416711 0.000000 34 C 2.423792 1.398676 2.786997 0.000000 35 H 2.149435 1.076648 3.394596 2.148336 0.000000 36 C 2.431089 2.798095 1.392304 2.421103 3.874731 37 H 2.154929 3.392915 1.076107 3.863057 4.286399 38 C 2.810658 2.434514 2.423007 1.407086 3.407026 39 H 3.391347 2.141949 3.862351 1.075735 2.462039 40 H 3.401736 3.873954 2.141494 3.398679 4.950556 36 37 38 39 40 36 C 0.000000 37 H 2.136893 0.000000 38 C 1.405821 3.393172 0.000000 39 H 3.399087 4.938323 2.156553 0.000000 40 H 1.076090 2.455141 2.154214 4.293421 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): 0.7828602 0.4568508 0.3491279 Leave Link 202 at Thu May 7 12:10:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:10:59 2009, MaxMem= 157286400 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= 561.379351292 ECS= 6.572177333 EG= 0.708094523 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.659623148 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.0994746565 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:10:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:11:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:11:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:11:00 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.203710734308515E-01 DIIS: error= 1.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.203710734308515E-01 IErMin= 1 ErrMin= 1.57D-02 ErrMax= 1.57D-02 EMaxC= 1.00D-01 BMatC= 8.15D-03 BMatP= 8.15D-03 IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-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=2.02D-03 MaxDP=3.52D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.112187940131889E-01 Delta-E= -0.031589867444 Rises=F Damp=F DIIS: error= 6.91D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.112187940131889E-01 IErMin= 2 ErrMin= 6.91D-03 ErrMax= 6.91D-03 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 8.15D-03 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.91D-02 Coeff-Com: -0.638D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.594D+00 0.159D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.45D-03 MaxDP=2.63D-02 DE=-3.16D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.187620766882901E-01 Delta-E= -0.007543282675 Rises=F Damp=F DIIS: error= 8.15D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.187620766882901E-01 IErMin= 3 ErrMin= 8.15D-04 ErrMax= 8.15D-04 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.15D-03 Coeff-Com: 0.198D+00-0.619D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D+00-0.614D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=4.13D-03 DE=-7.54D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.189447328345977E-01 Delta-E= -0.000182656146 Rises=F Damp=F DIIS: error= 9.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.189447328345977E-01 IErMin= 4 ErrMin= 9.22D-05 ErrMax= 9.22D-05 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-01 0.261D+00-0.674D+00 0.149D+01 Coeff: -0.816D-01 0.261D+00-0.674D+00 0.149D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=4.10D-04 DE=-1.83D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.189493146947370E-01 Delta-E= -0.000004581860 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.189493146947370E-01 IErMin= 5 ErrMin= 2.03D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 7.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-01-0.704D-01 0.189D+00-0.560D+00 0.142D+01 Coeff: 0.219D-01-0.704D-01 0.189D+00-0.560D+00 0.142D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.01D-04 DE=-4.58D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.189495417859007E-01 Delta-E= -0.000000227091 Rises=F Damp=F DIIS: error= 3.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.189495417859007E-01 IErMin= 6 ErrMin= 3.49D-06 ErrMax= 3.49D-06 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.138D-01-0.374D-01 0.126D+00-0.478D+00 0.138D+01 Coeff: -0.428D-02 0.138D-01-0.374D-01 0.126D+00-0.478D+00 0.138D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.55D-05 DE=-2.27D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.189495536300228E-01 Delta-E= -0.000000011844 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.189495536300228E-01 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-03-0.256D-02 0.701D-02-0.266D-01 0.128D+00-0.540D+00 Coeff-Com: 0.143D+01 Coeff: 0.803D-03-0.256D-02 0.701D-02-0.266D-01 0.128D+00-0.540D+00 Coeff: 0.143D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=1.44D-05 DE=-1.18D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.189495552375547E-01 Delta-E= -0.000000001608 Rises=F Damp=F DIIS: error= 9.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.189495552375547E-01 IErMin= 8 ErrMin= 9.54D-07 ErrMax= 9.54D-07 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-04-0.194D-03 0.482D-03-0.212D-03-0.107D-01 0.127D+00 Coeff-Com: -0.884D+00 0.177D+01 Coeff: 0.577D-04-0.194D-03 0.482D-03-0.212D-03-0.107D-01 0.127D+00 Coeff: -0.884D+00 0.177D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=5.71D-07 MaxDP=1.16D-05 DE=-1.61D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.189495558214503E-01 Delta-E= -0.000000000584 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.189495558214503E-01 IErMin= 9 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 8.28D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.887D-04 0.283D-03-0.759D-03 0.241D-02-0.827D-02 0.257D-01 Coeff-Com: 0.347D-02-0.525D+00 0.150D+01 Coeff: -0.887D-04 0.283D-03-0.759D-03 0.241D-02-0.827D-02 0.257D-01 Coeff: 0.347D-02-0.525D+00 0.150D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=5.94D-06 DE=-5.84D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.189495559355919E-01 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.189495559355919E-01 IErMin=10 ErrMin= 9.31D-08 ErrMax= 9.31D-08 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 8.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05 0.622D-05-0.179D-04 0.716D-04-0.825D-04-0.233D-02 Coeff-Com: 0.380D-01-0.448D-01-0.295D+00 0.130D+01 Coeff: -0.201D-05 0.622D-05-0.179D-04 0.716D-04-0.825D-04-0.233D-02 Coeff: 0.380D-01-0.448D-01-0.295D+00 0.130D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=1.58D-06 DE=-1.14D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.189495559428678E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.189495559428678E-01 IErMin=11 ErrMin= 1.74D-08 ErrMax= 1.74D-08 EMaxC= 1.00D-01 BMatC= 8.59D-14 BMatP= 1.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-07-0.238D-07 0.147D-05-0.127D-04 0.316D-04 0.261D-03 Coeff-Com: -0.510D-02 0.175D-01-0.922D-02-0.237D+00 0.123D+01 Coeff: -0.205D-07-0.238D-07 0.147D-05-0.127D-04 0.316D-04 0.261D-03 Coeff: -0.510D-02 0.175D-01-0.922D-02-0.237D+00 0.123D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.92D-07 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.189495559449142E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.98D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.189495559449142E-01 IErMin=12 ErrMin= 5.98D-09 ErrMax= 5.98D-09 EMaxC= 1.00D-01 BMatC= 5.64D-15 BMatP= 8.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.612D-06-0.191D-05 0.462D-05-0.104D-04 0.282D-04-0.191D-03 Coeff-Com: 0.148D-02-0.427D-02 0.505D-02 0.413D-01-0.345D+00 0.130D+01 Coeff: 0.612D-06-0.191D-05 0.462D-05-0.104D-04 0.282D-04-0.191D-03 Coeff: 0.148D-02-0.427D-02 0.505D-02 0.413D-01-0.345D+00 0.130D+01 Gap= 0.343 Goal= None Shift= 0.000 RMSDP=3.25D-09 MaxDP=5.61D-08 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.25D-09 MaxDP=5.61D-08 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.189495559449E-01 A.U. after 13 cycles Convg = 0.3248D-08 -V/T = 0.9999 KE=-1.436918162962D+02 PE=-1.109122281189D+03 EE= 5.966956732732D+02 Leave Link 502 at Thu May 7 12:11:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:11:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:11:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:11:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.85948997D-02 2.49218536D-02-7.11480917D-02 Cartesian Forces: Max 0.020682489 RMS 0.005396049 Leave Link 716 at Thu May 7 12:11:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:11:01 2009, MaxMem= 157286400 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 203.1071436579 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:11:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.108D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:11:02 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:11:02 2009, MaxMem= 157286400 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= -231.078456034452 Leave Link 401 at Thu May 7 12:11:03 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:11:07 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001196 CU -0.000538 UV -0.001107 TOTAL -230.767204 ITN= 1 MaxIt= 64 E= -230.7643636167 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7680904668 DE=-3.73D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7686311572 DE=-5.41D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7687453819 DE=-1.14D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7687751841 DE=-2.98D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7687837513 DE=-8.57D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7687865101 DE=-2.76D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7687874902 DE=-9.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7687878769 DE=-3.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7687880470 DE=-1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7687881296 DE=-8.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7687881731 DE=-4.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7687881971 DE=-2.41D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7687882110 DE=-1.38D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7687882191 DE=-8.12D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7687882239 ( 1) 0.9369413 ( 3)-0.1569840 ( 69)-0.1490214 ( 28) 0.1390959 ( 24)-0.1172357 ( 21)-0.1130856 ( 64)-0.1126511 ( 101)-0.0422564 ( 29)-0.0414130 ( 60)-0.0397954 ( 110) 0.0342650 ( 31)-0.0341710 ( 26) 0.0340143 ( 14)-0.0330572 ( 11)-0.0325804 ( 40)-0.0321145 ( 78)-0.0317147 ( 105) 0.0270399 ( 154)-0.0263109 ( 98) 0.0147297 ( 171) 0.0145151 ( 57)-0.0134425 ( 74)-0.0131989 ( 150)-0.0126910 ( 32) 0.0110677 ( 93)-0.0108004 ( 112) 0.0107737 ( 157) 0.0106067 ( 126) 0.0105446 ( 116) 0.0102778 ( 153) 0.0100262 ( 135) 0.0095114 ( 158) 0.0089181 ( 67) 0.0077677 ( 114) 0.0074540 ( 146) 0.0071651 ( 122)-0.0069357 ( 55) 0.0068217 ( 66)-0.0066646 ( 84)-0.0062177 ( 51) 0.0061707 ( 61)-0.0057494 ( 139)-0.0057423 ( 175)-0.0050249 ( 108) 0.0040908 ( 119) 0.0037677 ( 113) 0.0034841 ( 70) 0.0034832 ( 23) 0.0028018 ( 54)-0.0027911 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195783D+01 2 0.988043D-06 0.189696D+01 3 -0.121491D-06 -0.236339D-06 0.189197D+01 4 -0.347851D-06 0.270230D-05 0.156391D-06 0.109378D+00 5 0.322289D-06 -0.415611D-06 -0.269799D-06 0.176635D-06 0.396099D-01 6 0.246620D-06 -0.480457D-06 0.802926D-06 -0.236343D-06 0.126002D-05 6 6 0.104254D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:11:41 2009, MaxMem= 157286400 cpu: 33.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:11:41 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433693 TIMES. Leave Link 702 at Thu May 7 12:11:44 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875491 KCalc= 0 KAssym= 607268 1 0 176912 411624 46266 765 2 0 72416 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99168 175574 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:11:52 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.75319975D-02 4.64849530D-02-1.02635881D-01 Cartesian Forces: Max 0.022776002 RMS 0.003571808 Leave Link 716 at Thu May 7 12:11:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:11:52 2009, MaxMem= 157286400 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= 85.912608681 ECS= 2.325796043 EG= 0.203398334 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.441803058 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 119.7262248929 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:11:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:11:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:11:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:11:53 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.500998193711268E-01 DIIS: error= 4.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.500998193711268E-01 IErMin= 1 ErrMin= 4.60D-03 ErrMax= 4.60D-03 EMaxC= 1.00D-01 BMatC= 9.85D-04 BMatP= 9.85D-04 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.33D-03 MaxDP=1.14D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.456515699831641E-01 Delta-E= -0.004448249388 Rises=F Damp=F DIIS: error= 2.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.456515699831641E-01 IErMin= 2 ErrMin= 2.17D-03 ErrMax= 2.17D-03 EMaxC= 1.00D-01 BMatC= 2.11D-04 BMatP= 9.85D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 Coeff-Com: -0.769D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.752D+00 0.175D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=1.01D-02 DE=-4.45D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.442691623618572E-01 Delta-E= -0.001382407621 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.442691623618572E-01 IErMin= 3 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 2.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.278D+00-0.739D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.278D+00-0.737D+00 0.146D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=1.51D-03 DE=-1.38D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.442383079820559E-01 Delta-E= -0.000030854380 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.442383079820559E-01 IErMin= 4 ErrMin= 4.18D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 4.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.321D+00-0.699D+00 0.150D+01 Coeff: -0.119D+00 0.321D+00-0.699D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.21D-05 MaxDP=1.82D-04 DE=-3.09D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.442376551903010E-01 Delta-E= -0.000000652792 Rises=F Damp=F DIIS: error= 9.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.442376551903010E-01 IErMin= 5 ErrMin= 9.46D-06 ErrMax= 9.46D-06 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-01-0.849D-01 0.187D+00-0.501D+00 0.137D+01 Coeff: 0.316D-01-0.849D-01 0.187D+00-0.501D+00 0.137D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=7.26D-05 DE=-6.53D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.442376132670574E-01 Delta-E= -0.000000041923 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.442376132670574E-01 IErMin= 6 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.280D-01-0.619D-01 0.189D+00-0.775D+00 0.163D+01 Coeff: -0.104D-01 0.280D-01-0.619D-01 0.189D+00-0.775D+00 0.163D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=4.71D-05 DE=-4.19D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.442376022409405E-01 Delta-E= -0.000000011026 Rises=F Damp=F DIIS: error= 2.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.442376022409405E-01 IErMin= 7 ErrMin= 2.23D-06 ErrMax= 2.23D-06 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 8.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.115D-02 0.296D-02-0.249D-01 0.238D+00-0.111D+01 Coeff-Com: 0.189D+01 Coeff: 0.429D-03-0.115D-02 0.296D-02-0.249D-01 0.238D+00-0.111D+01 Coeff: 0.189D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=3.27D-05 DE=-1.10D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.442375990638482E-01 Delta-E= -0.000000003177 Rises=F Damp=F DIIS: error= 6.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.442375990638482E-01 IErMin= 8 ErrMin= 6.36D-07 ErrMax= 6.36D-07 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.227D-02 0.487D-02-0.834D-02-0.165D-01 0.304D+00 Coeff-Com: -0.886D+00 0.160D+01 Coeff: 0.844D-03-0.227D-02 0.487D-02-0.834D-02-0.165D-01 0.304D+00 Coeff: -0.886D+00 0.160D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=8.89D-06 DE=-3.18D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.442375988288148E-01 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.442375988288148E-01 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 1.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03 0.106D-02-0.229D-02 0.479D-02-0.291D-02-0.820D-01 Coeff-Com: 0.289D+00-0.697D+00 0.149D+01 Coeff: -0.393D-03 0.106D-02-0.229D-02 0.479D-02-0.291D-02-0.820D-01 Coeff: 0.289D+00-0.697D+00 0.149D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.31D-06 DE=-2.35D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.442375988202315E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.442375988202315E-01 IErMin=10 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 5.95D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.362D-03 0.788D-03-0.164D-02 0.313D-03 0.338D-01 Coeff-Com: -0.113D+00 0.274D+00-0.712D+00 0.152D+01 Coeff: 0.134D-03-0.362D-03 0.788D-03-0.164D-02 0.313D-03 0.338D-01 Coeff: -0.113D+00 0.274D+00-0.712D+00 0.152D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=3.84D-07 DE=-8.58D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.442375988197341E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.85D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.442375988197341E-01 IErMin=11 ErrMin= 6.85D-09 ErrMax= 6.85D-09 EMaxC= 1.00D-01 BMatC= 4.32D-15 BMatP= 5.95D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-04 0.131D-03-0.286D-03 0.594D-03-0.633D-04-0.129D-01 Coeff-Com: 0.432D-01-0.106D+00 0.289D+00-0.787D+00 0.157D+01 Coeff: -0.485D-04 0.131D-03-0.286D-03 0.594D-03-0.633D-04-0.129D-01 Coeff: 0.432D-01-0.106D+00 0.289D+00-0.787D+00 0.157D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=1.27D-07 DE=-4.97D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.442375988198620E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.05D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.442375988197341E-01 IErMin=12 ErrMin= 2.05D-09 ErrMax= 2.05D-09 EMaxC= 1.00D-01 BMatC= 3.21D-16 BMatP= 4.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.295D-04 0.648D-04-0.136D-03-0.508D-05 0.311D-02 Coeff-Com: -0.104D-01 0.262D-01-0.736D-01 0.225D+00-0.666D+00 0.150D+01 Coeff: 0.109D-04-0.295D-04 0.648D-04-0.136D-03-0.508D-05 0.311D-02 Coeff: -0.104D-01 0.262D-01-0.736D-01 0.225D+00-0.666D+00 0.150D+01 Gap= 0.367 Goal= None Shift= 0.000 RMSDP=3.79D-09 MaxDP=3.32D-08 DE= 1.28D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.79D-09 MaxDP=3.32D-08 DE= 1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.442375988199E-01 A.U. after 13 cycles Convg = 0.3789D-08 -V/T = 1.0009 KE=-4.958305297920D+01 PE=-1.689737500069D+02 EE= 9.887481569204D+01 Leave Link 502 at Thu May 7 12:11:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:11:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:11:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:11:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.17095907D-02 4.81224809D-02-1.23212754D-01 Cartesian Forces: Max 0.037085278 RMS 0.007834781 Leave Link 716 at Thu May 7 12:11:54 2009, MaxMem= 157286400 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: 0.044237598820 ONIOM: gridpoint 2 method: high system: model energy: -230.768788223939 ONIOM: gridpoint 3 method: low system: real energy: -0.018949555945 ONIOM: extrapolated energy = -230.831975378704 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.44173064D-02 2.32843257D-02-5.05712185D-02 ONIOM: Dipole moment (Debye): X= 0.2400 Y= 0.0592 Z= -0.1285 Tot= 0.2786 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:11:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.44173064D-02 2.32843257D-02-5.05712185D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238956 0.001567576 -0.000001984 2 1 0.000753389 0.001448773 0.000265644 3 1 0.000235080 0.000273328 0.000536931 4 6 -0.000658521 -0.000229289 0.001322093 5 1 0.000182022 -0.001085112 0.000666794 6 1 0.000041079 -0.000010306 0.000066838 7 6 0.001839348 0.000651642 -0.000098740 8 1 0.001183451 -0.000514194 0.000536422 9 1 -0.000189822 -0.000566426 0.000839714 10 6 -0.000763453 0.001446809 0.000799474 11 1 -0.000546072 -0.001640832 0.002891159 12 1 0.000077605 -0.000755430 -0.002391225 13 6 -0.000381261 -0.003151058 -0.000375386 14 1 0.000223577 0.000046626 0.001993899 15 1 -0.000286098 0.000423136 -0.001156394 16 6 0.000705658 -0.000177082 -0.000781044 17 1 -0.000193480 -0.000280793 0.000530206 18 1 -0.000584056 -0.000713559 -0.001157994 19 6 -0.001715771 0.000999189 -0.001930228 20 1 -0.001100570 0.002213478 0.001261638 21 1 -0.000594786 -0.000057765 -0.000885927 22 6 0.002669743 0.000714277 -0.000744512 23 1 0.000229668 -0.001660778 0.000041751 24 1 -0.000876967 0.000297835 0.000938497 25 6 0.003146176 -0.000471077 0.002082704 26 1 -0.000239683 0.000143557 -0.000660373 27 1 -0.000652838 -0.000810376 0.000151376 28 6 -0.001097994 0.002034714 0.001467499 29 1 0.000623685 0.000131867 -0.001423969 30 1 -0.000237859 0.000351310 -0.000610424 31 6 -0.001176315 -0.000197537 0.001765584 32 6 -0.000628430 -0.000956411 -0.000873238 33 6 -0.001120104 0.000130737 0.000040283 34 6 -0.000319853 0.002029276 -0.002350614 35 1 -0.000216033 0.000151537 -0.000201066 36 6 -0.000055993 -0.000000040 0.000882766 37 1 0.000007488 -0.000022569 0.000239477 38 6 0.000363091 -0.001824197 -0.003543661 39 1 -0.000158379 0.000007728 -0.000267155 40 1 0.000274321 0.000061437 0.000133184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543661 RMS 0.001114360 Leave Link 716 at Thu May 7 12:11:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004669654 RMS 0.000992450 Search for a local minimum. Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99245D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.36D-03 DEPred=-2.21D-03 R= 6.14D-01 SS= 1.41D+00 RLast= 7.53D-01 DXNew= 3.2704D+00 2.2590D+00 Trust test= 6.14D-01 RLast= 7.53D-01 DXMaxT set to 2.26D+00 Eigenvalues --- 0.00120 0.00247 0.00258 0.00321 0.00427 Eigenvalues --- 0.00577 0.00896 0.01110 0.01605 0.01670 Eigenvalues --- 0.01721 0.01892 0.01976 0.02036 0.02256 Eigenvalues --- 0.02348 0.02397 0.02443 0.02529 0.03116 Eigenvalues --- 0.03167 0.03201 0.03409 0.03846 0.04057 Eigenvalues --- 0.04288 0.04514 0.04515 0.04664 0.04770 Eigenvalues --- 0.04841 0.04994 0.05089 0.05271 0.05368 Eigenvalues --- 0.05769 0.06696 0.07092 0.07825 0.08002 Eigenvalues --- 0.08333 0.09060 0.09123 0.09267 0.09490 Eigenvalues --- 0.09813 0.10389 0.10641 0.10649 0.11219 Eigenvalues --- 0.11963 0.12304 0.12666 0.12856 0.13111 Eigenvalues --- 0.13529 0.14173 0.15309 0.15887 0.15907 Eigenvalues --- 0.15930 0.15958 0.18010 0.21072 0.21730 Eigenvalues --- 0.21888 0.22182 0.22515 0.22658 0.23203 Eigenvalues --- 0.23879 0.24398 0.24957 0.26671 0.27075 Eigenvalues --- 0.27559 0.27826 0.28289 0.28480 0.29831 Eigenvalues --- 0.30175 0.31275 0.32691 0.36814 0.36938 Eigenvalues --- 0.37090 0.37203 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37480 Eigenvalues --- 0.37609 0.39676 0.41169 0.44128 0.45336 Eigenvalues --- 0.47212 0.48484 0.51190 0.607051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.61521086D-04. DIIS coeffs: 0.87884 0.12116 Iteration 1 RMS(Cart)= 0.12547917 RMS(Int)= 0.02505072 Iteration 2 RMS(Cart)= 0.03538731 RMS(Int)= 0.00151710 Iteration 3 RMS(Cart)= 0.00154257 RMS(Int)= 0.00103441 Iteration 4 RMS(Cart)= 0.00000613 RMS(Int)= 0.00103441 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103441 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12563 -0.00129 0.00031 -0.00878 -0.00847 2.11717 R2 2.12529 -0.00004 0.00002 -0.00329 -0.00327 2.12202 R3 2.89493 -0.00467 -0.00151 -0.00691 -0.00877 2.88617 R4 2.79145 -0.00380 -0.00140 -0.00279 -0.00626 2.78519 R5 2.12378 -0.00079 -0.00011 -0.00368 -0.00379 2.11999 R6 2.12458 -0.00007 0.00019 -0.00441 -0.00422 2.12036 R7 2.87413 -0.00111 0.00002 -0.00859 -0.00775 2.86638 R8 2.11654 0.00074 0.00011 -0.00204 -0.00194 2.11461 R9 2.12493 -0.00097 -0.00024 -0.00322 -0.00346 2.12146 R10 2.86162 -0.00306 -0.00121 0.00051 0.00129 2.86291 R11 2.11507 0.00318 0.00047 0.00207 0.00254 2.11761 R12 2.12430 -0.00145 0.00006 -0.00711 -0.00705 2.11725 R13 2.86160 -0.00133 -0.00182 0.01751 0.01658 2.87818 R14 2.11689 -0.00106 0.00056 -0.00985 -0.00929 2.10760 R15 2.12033 0.00032 -0.00035 0.00139 0.00104 2.12137 R16 2.88795 -0.00236 -0.00104 0.00128 0.00225 2.89020 R17 2.12002 -0.00048 0.00005 -0.00401 -0.00396 2.11606 R18 2.12127 -0.00107 0.00015 -0.00630 -0.00615 2.11512 R19 2.86531 -0.00341 -0.00113 -0.00340 -0.00451 2.86080 R20 2.12162 -0.00018 0.00049 -0.00761 -0.00712 2.11450 R21 2.13188 0.00039 -0.00018 -0.00036 -0.00054 2.13134 R22 2.84930 0.00197 0.00004 0.00868 0.01061 2.85991 R23 2.12945 0.00167 0.00054 -0.00289 -0.00235 2.12710 R24 2.13433 -0.00088 -0.00050 -0.00052 -0.00102 2.13331 R25 2.86649 0.00096 -0.00030 0.00818 0.00905 2.87554 R26 2.13483 -0.00060 -0.00014 -0.00250 -0.00264 2.13219 R27 2.13646 -0.00101 -0.00003 -0.00503 -0.00506 2.13141 R28 2.86232 0.00236 0.00031 0.00719 0.00690 2.86922 R29 2.14002 -0.00144 -0.00023 -0.00378 -0.00402 2.13601 R30 2.13329 0.00042 0.00062 -0.00757 -0.00696 2.12633 R31 2.77386 0.00174 -0.00011 0.00806 0.00590 2.77977 R32 2.64528 0.00086 0.00002 0.00125 0.00036 2.64564 R33 2.65801 0.00052 0.00036 -0.00323 -0.00296 2.65505 R34 2.64311 -0.00058 0.00016 -0.00225 -0.00362 2.63950 R35 2.03457 -0.00029 -0.00001 -0.00073 -0.00074 2.03383 R36 2.63107 -0.00007 -0.00028 0.00025 -0.00058 2.63049 R37 2.03355 0.00005 0.00009 -0.00097 -0.00088 2.03267 R38 2.65901 -0.00262 -0.00040 -0.00240 -0.00343 2.65557 R39 2.03285 0.00009 0.00007 -0.00061 -0.00054 2.03230 R40 2.65662 0.00078 0.00019 -0.00334 -0.00364 2.65298 R41 2.03351 -0.00019 -0.00001 -0.00079 -0.00080 2.03271 A1 1.86157 0.00056 0.00014 0.00501 0.00476 1.86632 A2 1.90544 -0.00096 -0.00125 0.00507 0.00529 1.91074 A3 1.92712 -0.00056 -0.00140 0.00152 -0.00001 1.92711 A4 1.87696 0.00050 0.00114 0.00072 0.00202 1.87898 A5 1.92330 -0.00055 0.00021 0.00567 0.00771 1.93101 A6 1.96587 0.00101 0.00115 -0.01683 -0.01857 1.94730 A7 1.90098 0.00056 0.00042 -0.00146 -0.00096 1.90002 A8 1.86326 0.00075 -0.00014 0.00024 -0.00090 1.86236 A9 2.05521 -0.00332 -0.00017 -0.01891 -0.01750 2.03772 A10 1.86785 -0.00031 -0.00032 0.00686 0.00671 1.87456 A11 1.88941 0.00152 -0.00020 0.01060 0.00893 1.89834 A12 1.87889 0.00099 0.00038 0.00476 0.00556 1.88445 A13 1.90858 0.00071 0.00105 -0.00148 0.00005 1.90863 A14 1.88981 0.00000 -0.00024 0.00300 0.00251 1.89232 A15 1.96939 -0.00071 -0.00090 0.00354 0.00224 1.97163 A16 1.86751 0.00011 -0.00007 0.00305 0.00292 1.87043 A17 1.92228 -0.00036 -0.00011 -0.00139 -0.00088 1.92139 A18 1.90321 0.00029 0.00031 -0.00667 -0.00676 1.89645 A19 1.87740 0.00047 -0.00106 0.02304 0.02279 1.90019 A20 1.91861 0.00072 -0.00124 0.00272 0.00042 1.91903 A21 2.04355 -0.00373 0.00124 -0.04581 -0.04392 1.99963 A22 1.85981 -0.00017 0.00110 -0.00374 -0.00276 1.85704 A23 1.83842 0.00212 0.00183 0.01227 0.01453 1.85295 A24 1.91552 0.00091 -0.00168 0.01536 0.01279 1.92831 A25 1.93373 -0.00032 -0.00065 -0.00088 -0.00333 1.93040 A26 1.91349 -0.00023 0.00096 -0.00701 -0.00761 1.90588 A27 1.91937 0.00103 -0.00085 0.01826 0.02315 1.94251 A28 1.86960 0.00027 0.00042 -0.00323 -0.00196 1.86764 A29 1.93126 -0.00112 -0.00141 -0.00321 -0.00721 1.92404 A30 1.89534 0.00034 0.00161 -0.00476 -0.00402 1.89133 A31 1.90272 0.00069 0.00004 0.00589 0.00392 1.90664 A32 1.92945 0.00035 -0.00117 0.01093 0.00955 1.93900 A33 1.93217 -0.00221 0.00059 -0.02307 -0.01892 1.91325 A34 1.87280 -0.00019 -0.00012 0.00423 0.00463 1.87743 A35 1.90947 0.00060 0.00035 0.00497 0.00424 1.91371 A36 1.91614 0.00083 0.00029 -0.00198 -0.00273 1.91341 A37 1.92906 -0.00140 -0.00064 -0.01501 -0.01602 1.91303 A38 1.87520 -0.00119 -0.00001 -0.00172 -0.00185 1.87335 A39 2.04544 0.00194 0.00130 -0.00585 -0.00377 2.04167 A40 1.84105 0.00084 0.00034 0.00148 0.00185 1.84291 A41 1.91325 -0.00028 -0.00212 0.02393 0.02240 1.93565 A42 1.84662 0.00007 0.00120 -0.00226 -0.00219 1.84443 A43 1.83474 0.00010 0.00043 -0.00565 -0.00690 1.82784 A44 1.86065 0.00058 0.00187 -0.00762 -0.00719 1.85347 A45 2.18641 -0.00048 -0.00249 0.01638 0.01900 2.20540 A46 1.84539 0.00013 -0.00011 0.00202 0.00251 1.84790 A47 1.85495 -0.00019 0.00101 -0.00722 -0.00758 1.84737 A48 1.85733 -0.00005 -0.00045 0.00056 -0.00156 1.85577 A49 1.84036 -0.00024 -0.00023 -0.00144 -0.00263 1.83772 A50 1.85613 0.00084 0.00048 0.00268 0.00308 1.85921 A51 2.21116 -0.00104 -0.00056 -0.00079 0.00037 2.21152 A52 1.83971 -0.00009 0.00004 -0.00260 -0.00235 1.83735 A53 1.85661 0.00039 0.00027 0.00224 0.00218 1.85879 A54 1.83132 0.00025 0.00008 -0.00064 -0.00126 1.83005 A55 1.86694 -0.00125 -0.00079 -0.00181 -0.00227 1.86466 A56 1.86786 0.00153 -0.00054 0.01356 0.01429 1.88216 A57 2.11276 -0.00117 0.00118 -0.01401 -0.01570 2.09706 A58 1.84086 0.00010 -0.00002 0.00222 0.00188 1.84273 A59 1.87298 0.00120 0.00079 -0.00237 -0.00032 1.87266 A60 1.88535 -0.00028 -0.00075 0.00418 0.00389 1.88924 A61 2.14665 -0.00066 0.00109 -0.00980 -0.01040 2.13626 A62 2.06147 0.00133 -0.00057 0.00454 0.00457 2.06604 A63 2.07505 -0.00066 -0.00056 0.00526 0.00584 2.08089 A64 2.09471 0.00031 0.00023 -0.00309 -0.00366 2.09105 A65 2.09221 -0.00008 0.00029 -0.00248 -0.00188 2.09033 A66 2.09210 -0.00026 -0.00056 0.00390 0.00356 2.09565 A67 2.10472 -0.00030 0.00019 -0.00298 -0.00339 2.10133 A68 2.09200 0.00007 -0.00018 0.00157 0.00170 2.09370 A69 2.08346 0.00026 -0.00001 0.00161 0.00185 2.08531 A70 2.10104 0.00049 0.00021 -0.00226 -0.00250 2.09855 A71 2.08286 0.00009 -0.00032 0.00580 0.00548 2.08834 A72 2.09438 -0.00051 -0.00001 -0.00074 -0.00069 2.09369 A73 2.09404 0.00021 0.00023 -0.00213 -0.00300 2.09104 A74 2.09104 -0.00030 -0.00058 0.00455 0.00441 2.09545 A75 2.09193 0.00012 0.00039 -0.00255 -0.00161 2.09033 A76 2.10608 -0.00169 -0.00104 0.00642 0.00336 2.10943 A77 2.08628 0.00173 0.00123 -0.00749 -0.00605 2.08023 A78 2.07333 0.00006 -0.00041 0.00708 0.00787 2.08120 D1 3.00123 0.00043 0.00892 -0.06833 -0.05957 2.94166 D2 0.98999 0.00013 0.00916 -0.07575 -0.06646 0.92353 D3 -1.12334 0.00045 0.00888 -0.06955 -0.06148 -1.18482 D4 0.98788 0.00000 0.00880 -0.07723 -0.06903 0.91885 D5 -1.02336 -0.00030 0.00904 -0.08464 -0.07592 -1.09928 D6 -3.13669 0.00002 0.00876 -0.07844 -0.07094 3.07556 D7 -1.13459 -0.00029 0.00700 -0.07425 -0.06844 -1.20303 D8 3.13736 -0.00059 0.00724 -0.08167 -0.07533 3.06203 D9 1.02402 -0.00027 0.00696 -0.07547 -0.07034 0.95368 D10 0.07182 -0.00029 -0.00181 0.13549 0.13313 0.20496 D11 3.01117 0.00033 -0.00315 0.17064 0.16610 -3.10591 D12 2.12385 -0.00028 -0.00237 0.14605 0.14375 2.26761 D13 -1.21998 0.00034 -0.00371 0.18120 0.17672 -1.04326 D14 -2.06338 0.00065 0.00002 0.13968 0.13926 -1.92412 D15 0.87597 0.00126 -0.00132 0.17483 0.17222 1.04819 D16 0.88305 -0.00065 0.01536 -0.29388 -0.27861 0.60444 D17 2.91209 -0.00013 0.01572 -0.28938 -0.27370 2.63838 D18 -1.26279 -0.00021 0.01537 -0.29345 -0.27906 -1.54185 D19 3.04746 -0.00108 0.01564 -0.30100 -0.28546 2.76201 D20 -1.20669 -0.00057 0.01599 -0.29650 -0.28055 -1.48724 D21 0.90162 -0.00065 0.01565 -0.30057 -0.28590 0.61572 D22 -1.22218 -0.00017 0.01536 -0.28512 -0.27000 -1.49219 D23 0.80685 0.00035 0.01571 -0.28063 -0.26510 0.54175 D24 2.91516 0.00026 0.01537 -0.28470 -0.27045 2.64471 D25 1.08063 -0.00002 0.00149 -0.04256 -0.04051 1.04012 D26 -0.93772 -0.00045 0.00141 -0.05232 -0.05028 -0.98800 D27 -3.13854 0.00070 0.00384 -0.03849 -0.03327 3.11138 D28 -1.05756 -0.00018 0.00085 -0.04212 -0.04150 -1.09906 D29 -3.07591 -0.00061 0.00077 -0.05187 -0.05127 -3.12718 D30 1.00645 0.00054 0.00321 -0.03805 -0.03426 0.97220 D31 -3.10190 -0.00028 0.00081 -0.04109 -0.04057 3.14071 D32 1.16293 -0.00071 0.00073 -0.05084 -0.05034 1.11259 D33 -1.03789 0.00044 0.00317 -0.03702 -0.03332 -1.07121 D34 1.48762 0.00024 -0.01862 0.27873 0.25856 1.74618 D35 -0.57226 0.00023 -0.01934 0.28759 0.26762 -0.30464 D36 -2.65501 -0.00068 -0.02139 0.28656 0.26309 -2.39192 D37 -2.71067 0.00016 -0.01783 0.28956 0.27135 -2.43931 D38 1.51264 0.00015 -0.01855 0.29841 0.28041 1.79305 D39 -0.57011 -0.00076 -0.02060 0.29739 0.27588 -0.29423 D40 -0.71473 0.00148 -0.01640 0.29870 0.28198 -0.43274 D41 -2.77461 0.00148 -0.01712 0.30755 0.29104 -2.48357 D42 1.42583 0.00056 -0.01917 0.30653 0.28651 1.71234 D43 -2.79111 0.00003 -0.00800 0.04994 0.04245 -2.74866 D44 -0.73646 0.00042 -0.00879 0.06507 0.05624 -0.68022 D45 1.39079 0.00021 -0.00882 0.05437 0.04643 1.43721 D46 -0.64910 -0.00042 -0.01030 0.05911 0.04916 -0.59993 D47 1.40555 -0.00003 -0.01109 0.07424 0.06295 1.46850 D48 -2.75038 -0.00024 -0.01113 0.06354 0.05313 -2.69725 D49 1.39828 -0.00052 -0.00965 0.05050 0.04034 1.43862 D50 -2.83026 -0.00013 -0.01044 0.06562 0.05413 -2.77614 D51 -0.70301 -0.00034 -0.01048 0.05492 0.04431 -0.65870 D52 -0.80053 -0.00017 -0.00197 -0.02410 -0.02723 -0.82776 D53 1.19979 -0.00056 -0.00190 -0.03107 -0.03421 1.16558 D54 -3.00924 -0.00013 0.00049 -0.03906 -0.04083 -3.05007 D55 -2.89780 -0.00003 -0.00262 -0.02012 -0.02297 -2.92077 D56 -0.89747 -0.00042 -0.00256 -0.02708 -0.02995 -0.92742 D57 1.17668 0.00001 -0.00016 -0.03507 -0.03657 1.14011 D58 1.33451 -0.00064 -0.00285 -0.02702 -0.02949 1.30501 D59 -2.94835 -0.00103 -0.00279 -0.03398 -0.03647 -2.98483 D60 -0.87420 -0.00060 -0.00039 -0.04197 -0.04310 -0.91730 D61 -3.07614 0.00015 -0.00238 0.16676 0.16495 -2.91119 D62 -1.12234 0.00057 -0.00153 0.16346 0.16192 -0.96042 D63 1.05766 0.00071 -0.00234 0.17018 0.16821 1.22587 D64 0.99061 0.00076 -0.00064 0.17083 0.17014 1.16075 D65 2.94441 0.00118 0.00022 0.16753 0.16711 3.11152 D66 -1.15878 0.00132 -0.00060 0.17425 0.17340 -0.98537 D67 -0.98676 -0.00012 -0.00065 0.15922 0.15863 -0.82814 D68 0.96704 0.00030 0.00020 0.15592 0.15560 1.12263 D69 -3.13616 0.00044 -0.00061 0.16265 0.16189 -2.97427 D70 2.41931 -0.00043 0.00741 -0.08792 -0.08077 2.33853 D71 -1.91591 -0.00029 0.00755 -0.09034 -0.08326 -1.99917 D72 0.24124 0.00013 0.00772 -0.08905 -0.08149 0.15975 D73 0.27870 0.00001 0.00773 -0.08533 -0.07799 0.20072 D74 2.22667 0.00016 0.00788 -0.08776 -0.08048 2.14620 D75 -1.89936 0.00057 0.00805 -0.08646 -0.07870 -1.97807 D76 -1.68247 -0.00002 0.00761 -0.08470 -0.07684 -1.75932 D77 0.26550 0.00012 0.00776 -0.08712 -0.07933 0.18616 D78 2.42265 0.00053 0.00793 -0.08583 -0.07756 2.34508 D79 2.62984 -0.00091 -0.00231 0.01361 0.01050 2.64034 D80 -1.68722 -0.00066 -0.00294 0.02153 0.01819 -1.66902 D81 0.48039 -0.00054 -0.00358 0.02918 0.02463 0.50502 D82 0.45849 -0.00008 -0.00178 0.01400 0.01177 0.47026 D83 2.42462 0.00016 -0.00241 0.02193 0.01946 2.44408 D84 -1.69096 0.00029 -0.00306 0.02957 0.02590 -1.66506 D85 -1.48586 -0.00024 -0.00197 0.01628 0.01406 -1.47180 D86 0.48027 0.00001 -0.00260 0.02420 0.02175 0.50202 D87 2.64787 0.00014 -0.00324 0.03185 0.02819 2.67606 D88 0.66257 -0.00227 -0.01101 -0.00684 -0.01870 0.64386 D89 -2.48522 -0.00184 -0.00676 -0.00637 -0.01336 -2.49858 D90 -1.48403 -0.00073 -0.01155 0.00854 -0.00354 -1.48757 D91 1.65137 -0.00030 -0.00730 0.00901 0.00181 1.65317 D92 2.82197 -0.00130 -0.01155 0.00512 -0.00743 2.81454 D93 -0.32582 -0.00087 -0.00729 0.00559 -0.00208 -0.32790 D94 -2.97705 0.00045 0.00423 0.01335 0.01914 -2.95791 D95 0.06641 0.00015 0.00378 -0.00609 -0.00161 0.06480 D96 0.17079 0.00001 -0.00006 0.01288 0.01375 0.18454 D97 -3.06894 -0.00028 -0.00051 -0.00655 -0.00700 -3.07594 D98 2.98998 0.00011 -0.00441 0.00747 0.00184 2.99182 D99 -0.06786 -0.00032 -0.00438 0.00462 -0.00044 -0.06831 D100 -0.15755 0.00052 -0.00036 0.00786 0.00695 -0.15059 D101 3.06779 0.00009 -0.00033 0.00502 0.00467 3.07246 D102 -0.01494 -0.00061 0.00068 -0.03106 -0.03067 -0.04561 D103 3.02047 0.00011 -0.00058 -0.00074 -0.00210 3.01838 D104 -3.05840 -0.00032 0.00108 -0.01127 -0.00955 -3.06796 D105 -0.02299 0.00040 -0.00018 0.01905 0.01902 -0.00397 D106 -0.01308 -0.00024 0.00016 -0.01028 -0.01049 -0.02357 D107 -3.03533 -0.00047 -0.00022 -0.00897 -0.00851 -3.04384 D108 3.04517 0.00018 0.00012 -0.00745 -0.00822 3.03695 D109 0.02292 -0.00005 -0.00026 -0.00614 -0.00624 0.01667 D110 2.78550 0.00154 -0.00202 0.06151 0.05824 2.84374 D111 -0.15533 0.00074 -0.00089 0.02828 0.02685 -0.12848 D112 -0.24921 0.00078 -0.00073 0.03060 0.02921 -0.22001 D113 3.09315 -0.00003 0.00040 -0.00263 -0.00219 3.09096 D114 -2.77433 -0.00068 0.00187 -0.04195 -0.03808 -2.81241 D115 0.16882 -0.00029 0.00047 -0.00750 -0.00614 0.16267 D116 0.24785 -0.00048 0.00219 -0.04278 -0.03963 0.20822 D117 -3.09218 -0.00009 0.00079 -0.00832 -0.00770 -3.09988 Item Value Threshold Converged? Maximum Force 0.004670 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.979149 0.001800 NO RMS Displacement 0.150042 0.001200 NO Predicted change in Energy=-1.899861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:11:55 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.366594 1.282881 1.594188 2 1 0 -0.263083 0.231683 1.220738 3 1 0 -1.414800 1.390321 1.982362 4 6 0 -0.202240 2.255932 0.428519 5 1 0 -0.512409 3.280306 0.764666 6 1 0 -0.923682 1.930989 -0.367045 7 6 0 1.176402 2.344469 -0.197786 8 1 0 1.660003 1.335642 -0.174112 9 1 0 1.058094 2.629988 -1.277037 10 6 0 2.068518 3.365154 0.478615 11 1 0 2.188315 3.084003 1.556728 12 1 0 1.575574 4.371218 0.466938 13 6 0 3.476500 3.454806 -0.095219 14 1 0 3.563660 4.325224 -0.787066 15 1 0 3.688331 2.532670 -0.699351 16 6 0 4.523588 3.554540 1.015101 17 1 0 5.455366 4.019139 0.602998 18 1 0 4.163128 4.205094 1.851534 19 6 0 4.835962 2.171276 1.545014 20 1 0 3.882152 1.620549 1.742446 21 1 0 5.348813 1.602197 0.717249 22 6 0 5.765221 2.086161 2.736489 23 1 0 6.050224 0.999081 2.800022 24 1 0 6.706372 2.635451 2.441654 25 6 0 5.447309 2.516310 4.161054 26 1 0 5.810119 1.671461 4.815023 27 1 0 6.127978 3.385158 4.393284 28 6 0 4.090439 2.929130 4.703091 29 1 0 4.083213 2.666178 5.802383 30 1 0 4.029277 4.051865 4.660487 31 6 0 2.860512 2.378193 4.113553 32 6 0 2.771505 1.055409 3.663720 33 6 0 1.739075 3.217326 4.002927 34 6 0 1.663189 0.649017 2.917112 35 1 0 3.604622 0.387694 3.799361 36 6 0 0.615265 2.801371 3.294631 37 1 0 1.773569 4.215482 4.402301 38 6 0 0.612931 1.547495 2.663196 39 1 0 1.649160 -0.331917 2.476477 40 1 0 -0.203836 3.480443 3.136540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120356 0.000000 3 H 1.122924 1.802489 0.000000 4 C 1.527293 2.174602 2.152675 0.000000 5 H 2.167736 3.092616 2.422630 1.121848 0.000000 6 H 2.139353 2.417662 2.460332 1.122047 1.808472 7 C 2.592099 2.923729 3.518206 1.516822 2.157356 8 H 2.690124 2.619655 3.756033 2.162879 3.063070 9 H 3.476833 3.706245 4.275004 2.153435 2.656679 10 C 3.392659 3.975644 4.277233 2.527691 2.598116 11 H 3.126180 3.775973 4.004018 2.770073 2.821312 12 H 3.818446 4.591799 4.486044 2.763428 2.374532 13 C 4.726598 5.109281 5.701163 3.904450 4.084269 14 H 5.511181 5.952505 6.408467 4.465604 4.484870 15 H 4.823351 4.959330 5.876946 4.060199 4.510934 16 C 5.423067 5.830599 6.394051 4.935981 5.049672 17 H 6.508823 6.886732 7.484150 5.928561 6.015509 18 H 5.396660 5.981408 6.249268 4.988050 4.888472 19 C 5.278092 5.465111 6.314522 5.161124 5.517605 20 H 4.264721 4.402738 5.307379 4.337323 4.798231 21 H 5.791102 5.798723 6.884175 5.596867 6.096903 22 C 6.288821 6.486682 7.252973 6.400480 6.687504 23 H 6.535298 6.552929 7.519855 6.804189 7.239807 24 H 7.250827 7.472753 8.228896 7.205946 7.439014 25 C 6.473917 6.817151 7.287186 6.776209 6.901983 26 H 6.976859 7.202474 7.765467 7.465352 7.679072 27 H 7.377938 7.800969 8.166114 7.554215 7.567866 28 C 5.678076 6.193235 6.330715 6.095264 6.068008 29 H 6.278789 6.768200 6.815315 6.885624 6.846567 30 H 6.032672 6.697016 6.625265 6.248252 6.033211 31 C 4.238056 4.767886 4.878131 4.793211 4.837918 32 C 3.765948 3.981885 4.523746 4.555319 4.913123 33 C 3.738708 4.545687 4.167440 4.179637 3.944550 34 C 2.504382 2.600457 3.301107 3.500728 4.036080 35 H 4.629762 4.651105 5.431514 5.417110 5.875928 36 C 2.482210 3.416991 2.798978 3.029920 2.811006 37 H 4.589765 5.490077 4.899319 4.851247 4.396889 38 C 1.473861 2.139965 2.144745 2.481968 2.805966 39 H 2.729334 2.356098 3.549381 3.784015 4.544319 40 H 2.689725 3.772035 2.677157 2.972004 2.400221 6 7 8 9 10 6 H 0.000000 7 C 2.147083 0.000000 8 H 2.658400 1.119002 0.000000 9 H 2.290004 1.122631 1.803904 0.000000 10 C 3.424212 1.514987 2.170681 2.154934 0.000000 11 H 3.835996 2.156199 2.516285 3.084436 1.120590 12 H 3.591173 2.170001 3.103675 2.518157 1.120400 13 C 4.664495 2.556134 2.792265 2.815263 1.523069 14 H 5.103431 3.157474 3.596835 3.064597 2.181544 15 H 4.662951 2.568419 2.413062 2.694687 2.168970 16 C 5.849700 3.760189 3.812854 4.256564 2.520129 17 H 6.781858 4.664258 4.712731 4.979987 3.451653 18 H 5.997439 4.072121 4.313077 4.680828 2.641552 19 C 6.073484 4.057059 3.706804 4.737792 3.197076 20 H 5.257601 3.407293 2.948273 4.255766 2.816058 21 H 6.374009 4.335582 3.804326 4.841880 3.731661 22 C 7.375461 5.452885 5.087996 6.209765 4.516573 23 H 7.715836 5.878015 5.313453 6.648580 5.180850 24 H 8.161052 6.134483 5.830744 6.762524 5.088779 25 C 7.838099 6.104888 5.876336 6.989346 5.069232 26 H 8.500898 6.859485 6.498286 7.785481 5.972655 27 H 8.631410 6.832207 6.710024 7.643725 5.639525 28 C 7.200276 5.731669 5.677441 6.711671 4.703666 29 H 7.979432 6.674959 6.584889 7.698755 5.734986 30 H 7.369260 5.887012 6.030313 6.789981 4.669496 31 C 5.881826 4.628716 4.572987 5.689514 3.848911 32 C 5.537880 4.372329 4.005362 5.461332 3.996749 33 C 5.276513 4.327178 4.581991 5.355998 3.542761 34 C 4.372762 3.579681 3.166565 4.677742 3.672596 35 H 6.343992 5.069754 4.524228 6.105940 4.717227 36 C 4.066177 3.566597 3.907944 4.596262 3.218655 37 H 5.936390 5.001809 5.408321 5.939745 4.025588 38 C 3.419153 3.022894 3.031759 4.110401 3.192963 39 H 4.452626 3.812903 3.131532 4.817790 4.223227 40 H 3.897960 3.783282 4.362853 4.668555 3.498778 11 12 13 14 15 11 H 0.000000 12 H 1.794439 0.000000 13 C 2.127403 2.183885 0.000000 14 H 2.987570 2.350985 1.115292 0.000000 15 H 2.764762 3.033848 1.122579 1.799024 0.000000 16 C 2.443004 3.107770 1.529428 2.182481 2.163613 17 H 3.529547 3.898110 2.172990 2.367387 2.651059 18 H 2.289901 2.939411 2.196414 2.708506 3.086981 19 C 2.800580 4.078250 2.487157 3.420065 2.546535 20 H 2.246169 3.809646 2.627940 3.716872 2.613792 21 H 3.590156 4.686946 2.756414 3.586727 2.372707 22 C 3.896382 5.284458 3.889731 4.719716 4.039535 23 H 4.561471 6.069355 4.586617 5.487570 4.491775 24 H 4.625704 5.765195 4.187975 4.812131 4.357184 25 C 4.210206 5.663700 4.783380 5.595015 5.168927 26 H 5.072400 6.642734 5.721589 6.593364 5.970929 27 H 4.863917 6.092034 5.213621 5.856234 5.710827 28 C 3.679900 5.133142 4.865905 5.689323 5.431874 29 H 4.668062 6.136968 5.980948 6.814925 6.515083 30 H 3.736204 4.869137 4.824809 5.474245 5.581403 31 C 2.736307 4.349829 4.387744 5.319907 4.886021 32 C 2.982402 4.758598 4.514837 5.579310 4.696729 33 C 2.490679 3.723092 4.457560 5.244100 5.136124 34 C 2.838232 4.457108 4.498299 5.554028 4.552819 35 H 3.782250 5.575889 4.958967 6.044927 4.984611 36 C 2.361075 3.373790 4.483830 5.260743 5.046567 37 H 3.090234 3.943416 4.868910 5.490537 5.703072 38 C 2.463121 3.704543 4.409844 5.322301 4.662122 39 H 3.578427 5.114991 4.928699 6.000416 4.738139 40 H 2.894021 3.329647 4.897938 5.504759 5.546287 16 17 18 19 20 16 C 0.000000 17 H 1.119772 0.000000 18 H 1.119273 1.806460 0.000000 19 C 1.513871 2.164636 2.164041 0.000000 20 H 2.163514 3.086515 2.602061 1.118943 0.000000 21 H 2.140410 2.421985 3.076934 1.127857 1.789541 22 C 2.580885 2.895547 2.799951 1.513400 2.179648 23 H 3.470869 3.781734 3.839177 2.103215 2.491028 24 H 2.764837 2.619210 3.046328 2.125524 3.081418 25 C 3.439215 3.862424 3.136080 2.708589 3.016913 26 H 4.431767 4.835142 4.232511 3.448443 3.627724 27 H 3.743645 3.901359 3.315633 3.354915 3.896732 28 C 3.765637 4.456669 3.124859 3.332205 3.243638 29 H 4.888884 5.544989 4.240738 4.351637 4.197243 30 H 3.712211 4.300932 2.816312 3.727402 3.801040 31 C 3.708102 4.663685 3.186080 3.246939 2.690711 32 C 4.041118 5.035357 3.891163 3.161654 2.290025 33 C 4.098089 5.100317 3.388246 4.089776 3.500322 34 C 4.499066 5.576150 4.475583 3.777091 2.692121 35 H 4.315729 5.179708 4.321864 3.127210 2.414095 36 C 4.586776 5.670487 4.079253 4.612208 3.804757 37 H 4.412774 5.294230 3.495213 4.660592 4.272544 38 C 4.694432 5.814002 4.508385 4.412871 3.397194 39 H 5.050001 6.076908 5.224468 4.158042 3.055680 40 H 5.182136 6.223792 4.609418 5.444854 4.700851 21 22 23 24 25 21 H 0.000000 22 C 2.117769 0.000000 23 H 2.278962 1.125613 0.000000 24 H 2.425727 1.128899 1.799073 0.000000 25 C 3.564420 1.521670 2.125534 2.134425 0.000000 26 H 4.124240 2.119976 2.137750 2.713932 1.128308 27 H 4.159240 2.136341 2.870173 2.169207 1.127891 28 C 4.385337 2.717170 3.344774 3.470367 1.518328 29 H 5.347184 3.544753 3.957589 4.263380 2.139434 30 H 4.826092 3.252578 4.106707 3.754502 2.148994 31 C 4.281202 3.227836 3.715047 4.201436 2.590917 32 C 3.952617 3.299173 3.391039 4.412840 3.088931 33 C 5.141452 4.369583 4.995357 5.239293 3.777225 34 C 4.396792 4.350250 4.402537 5.441110 4.399288 35 H 3.743880 2.946638 2.711723 4.064066 2.838542 36 C 5.521539 5.229254 5.747318 6.152779 4.917377 37 H 5.761183 4.821019 5.585902 5.538337 4.054843 38 C 5.120379 5.180891 5.466592 6.193767 5.152998 39 H 4.530245 4.780865 4.609295 5.863607 5.037473 40 H 6.341347 6.142777 6.736739 6.996274 5.823625 26 27 28 29 30 26 H 0.000000 27 H 1.793226 0.000000 28 C 2.133439 2.110807 0.000000 29 H 2.224083 2.585257 1.130327 0.000000 30 H 2.976845 2.218207 1.125207 1.796375 0.000000 31 C 3.113152 3.430534 1.470988 2.104775 2.113368 32 C 3.307294 4.150410 2.516090 2.981448 3.399159 33 C 4.429741 4.409424 2.470264 3.006126 2.524652 34 C 4.673809 5.440578 3.778912 4.272030 4.496343 35 H 2.746606 3.962936 2.740737 3.071259 3.787877 36 C 5.529449 5.651358 3.751922 4.281794 3.883912 37 H 4.789167 4.432877 2.667033 3.113684 2.276324 38 C 5.626411 6.065142 4.261825 4.811320 4.683210 39 H 5.176476 6.127855 4.642422 5.096552 5.445402 40 H 6.500568 6.456032 4.604218 5.113563 4.535215 31 32 33 34 35 31 C 0.000000 32 C 1.400011 0.000000 33 C 1.404992 2.419681 0.000000 34 C 2.419732 1.396761 2.789438 0.000000 35 H 2.148139 1.076255 3.395367 2.148445 0.000000 36 C 2.427107 2.798925 1.391994 2.423488 3.875157 37 H 2.154170 3.395208 1.075642 3.864924 4.285819 38 C 2.800931 2.429534 2.418969 1.405268 3.403854 39 H 3.389999 2.143334 3.864616 1.075448 2.468136 40 H 3.399961 3.874449 2.143538 3.398662 4.950634 36 37 38 39 40 36 C 0.000000 37 H 2.137360 0.000000 38 C 1.403895 3.389649 0.000000 39 H 3.399384 4.939950 2.154257 0.000000 40 H 1.075666 2.460195 2.151151 4.289914 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): 0.7558310 0.4647532 0.3475110 Leave Link 202 at Thu May 7 12:11:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:11:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 560.069211699 ECS= 6.584123468 EG= 0.709523000 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.362858167 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.8027096754 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:11:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:11:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:11:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:11:56 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.998404712707952E-01 DIIS: error= 3.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.998404712707952E-01 IErMin= 1 ErrMin= 3.19D-02 ErrMax= 3.19D-02 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02 IDIUse=3 WtCom= 6.81D-01 WtEn= 3.19D-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=3.56D-03 MaxDP=7.66D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.226464073114130E-02 Delta-E= -0.097575830540 Rises=F Damp=F DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.226464073114130E-02 IErMin= 2 ErrMin= 1.43D-02 ErrMax= 1.43D-02 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 2.47D-02 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: -0.655D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.156D+01 RMSDP=2.48D-03 MaxDP=5.50D-02 DE=-9.76D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.211162897911663E-01 Delta-E= -0.023380930522 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.211162897911663E-01 IErMin= 3 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 4.44D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.193D+00-0.642D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.189D+00-0.628D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.88D-04 MaxDP=1.05D-02 DE=-2.34D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.218145613515617E-01 Delta-E= -0.000698271560 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.218145613515617E-01 IErMin= 4 ErrMin= 1.49D-04 ErrMax= 1.49D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: -0.688D-01 0.235D+00-0.610D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.687D-01 0.235D+00-0.609D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=7.50D-04 DE=-6.98D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.218258380327825E-01 Delta-E= -0.000011276681 Rises=F Damp=F DIIS: error= 3.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.218258380327825E-01 IErMin= 5 ErrMin= 3.39D-05 ErrMax= 3.39D-05 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-01-0.380D-01 0.110D+00-0.431D+00 0.135D+01 Coeff: 0.110D-01-0.380D-01 0.110D+00-0.431D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.42D-04 DE=-1.13D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.218264205554988E-01 Delta-E= -0.000000582523 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.218264205554988E-01 IErMin= 6 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 5.45D-09 BMatP= 9.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.683D-02-0.216D-01 0.113D+00-0.550D+00 0.145D+01 Coeff: -0.196D-02 0.683D-02-0.216D-01 0.113D+00-0.550D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=5.98D-05 DE=-5.83D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.218264637201173E-01 Delta-E= -0.000000043165 Rises=F Damp=F DIIS: error= 3.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.218264637201173E-01 IErMin= 7 ErrMin= 3.15D-06 ErrMax= 3.15D-06 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 5.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.342D-03-0.120D-02 0.431D-02-0.298D-01 0.177D+00-0.630D+00 Coeff-Com: 0.148D+01 Coeff: 0.342D-03-0.120D-02 0.431D-02-0.298D-01 0.177D+00-0.630D+00 Coeff: 0.148D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=2.94D-05 DE=-4.32D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.218264698768280E-01 Delta-E= -0.000000006157 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.218264698768280E-01 IErMin= 8 ErrMin= 1.73D-06 ErrMax= 1.73D-06 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.797D-04-0.274D-03 0.599D-03 0.289D-03-0.148D-01 0.124D+00 Coeff-Com: -0.894D+00 0.178D+01 Coeff: 0.797D-04-0.274D-03 0.599D-03 0.289D-03-0.148D-01 0.124D+00 Coeff: -0.894D+00 0.178D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=2.26D-05 DE=-6.16D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.218264720932666E-01 Delta-E= -0.000000002216 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.218264720932666E-01 IErMin= 9 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-04 0.116D-03-0.367D-03 0.203D-02-0.937D-02 0.314D-01 Coeff-Com: -0.195D-01-0.455D+00 0.145D+01 Coeff: -0.340D-04 0.116D-03-0.367D-03 0.203D-02-0.937D-02 0.314D-01 Coeff: -0.195D-01-0.455D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=1.05D-05 DE=-2.22D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.218264724385335E-01 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.218264724385335E-01 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-05 0.231D-04-0.625D-04 0.241D-03-0.102D-02 0.220D-02 Coeff-Com: 0.236D-01-0.322D-01-0.244D+00 0.125D+01 Coeff: -0.690D-05 0.231D-04-0.625D-04 0.241D-03-0.102D-02 0.220D-02 Coeff: 0.236D-01-0.322D-01-0.244D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=2.28D-06 DE=-3.45D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.218264724605888E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 2.67D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.218264724605888E-01 IErMin=11 ErrMin= 2.67D-08 ErrMax= 2.67D-08 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.745D-06-0.237D-05 0.516D-05-0.138D-05-0.114D-03 0.288D-03 Coeff-Com: -0.371D-02 0.920D-02 0.101D-01-0.258D+00 0.124D+01 Coeff: 0.745D-06-0.237D-05 0.516D-05-0.138D-05-0.114D-03 0.288D-03 Coeff: -0.371D-02 0.920D-02 0.101D-01-0.258D+00 0.124D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=3.82D-07 DE=-2.21D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.218264724635446E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.218264724635446E-01 IErMin=12 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 2.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-06 0.109D-05-0.263D-05 0.553D-05 0.918D-05-0.998D-04 Coeff-Com: 0.139D-02-0.323D-02-0.115D-02 0.606D-01-0.403D+00 0.135D+01 Coeff: -0.334D-06 0.109D-05-0.263D-05 0.553D-05 0.918D-05-0.998D-04 Coeff: 0.139D-02-0.323D-02-0.115D-02 0.606D-01-0.403D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=9.46D-08 DE=-2.96D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.33D-09 MaxDP=9.46D-08 DE=-2.96D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.218264724635E-01 A.U. after 13 cycles Convg = 0.5330D-08 -V/T = 0.9998 KE=-1.436843397334D+02 PE=-1.106511416942D+03 EE= 5.953712205272D+02 Leave Link 502 at Thu May 7 12:11:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:11:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:11:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:11:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.20905811D-02 3.02745045D-02-6.21378397D-02 Cartesian Forces: Max 0.019246899 RMS 0.005347501 Leave Link 716 at Thu May 7 12:11:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:11:57 2009, MaxMem= 157286400 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 203.2513290795 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:11:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.976D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:11:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:11:57 2009, MaxMem= 157286400 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= -231.080442358930 Leave Link 401 at Thu May 7 12:11:58 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:12:02 2009, MaxMem= 157286400 cpu: 3.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.002501 CU -0.001234 UV -0.002371 TOTAL -230.766689 ITN= 1 MaxIt= 64 E= -230.7605827676 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7683166363 DE=-7.73D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7695019734 DE=-1.19D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7698501771 DE=-3.48D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7699600566 DE=-1.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7699823551 DE=-2.23D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7699884578 DE=-6.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7699904395 DE=-1.98D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7699911382 DE=-6.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7699914250 DE=-2.87D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7699915575 DE=-1.32D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7699916248 DE=-6.73D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7699916614 DE=-3.66D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7699916822 DE=-2.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7699916944 DE=-1.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7699917016 DE=-7.23D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7699917060 ( 1) 0.9374325 ( 3)-0.1556988 ( 69)-0.1488427 ( 28) 0.1388463 ( 24)-0.1168423 ( 21)-0.1126116 ( 64)-0.1122493 ( 101)-0.0421854 ( 29)-0.0413994 ( 60)-0.0395706 ( 110) 0.0340649 ( 31)-0.0339903 ( 26) 0.0337239 ( 14)-0.0330357 ( 11)-0.0327506 ( 40)-0.0324384 ( 78)-0.0317253 ( 105) 0.0267915 ( 154)-0.0261570 ( 98) 0.0145836 ( 171) 0.0144023 ( 57)-0.0136437 ( 74)-0.0133887 ( 150)-0.0125848 ( 32) 0.0112152 ( 93)-0.0109791 ( 112) 0.0109583 ( 126) 0.0107501 ( 157) 0.0105132 ( 116) 0.0102286 ( 153) 0.0099469 ( 135) 0.0094309 ( 158) 0.0089160 ( 67) 0.0076686 ( 114) 0.0075826 ( 146) 0.0071658 ( 55) 0.0071045 ( 122)-0.0070453 ( 66)-0.0069379 ( 84)-0.0063016 ( 51) 0.0062655 ( 139)-0.0058320 ( 61)-0.0058168 ( 175)-0.0049703 ( 108) 0.0042014 ( 119) 0.0038768 ( 113) 0.0018881 ( 70) 0.0018334 ( 133) 0.0017973 ( 162) 0.0017796 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195817D+01 2 -0.102736D-05 0.189742D+01 3 0.262568D-07 0.133329D-06 0.189313D+01 4 -0.280227D-06 -0.273233D-05 0.293120D-06 0.108191D+00 5 -0.160852D-06 0.146719D-06 -0.349053D-06 0.739874D-07 0.392553D-01 6 -0.219304D-08 0.611868D-06 -0.958995D-06 0.136765D-06 -0.130413D-05 6 6 0.103830D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:12:42 2009, MaxMem= 157286400 cpu: 37.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:12:42 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433837 TIMES. Leave Link 702 at Thu May 7 12:12:45 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876129 KCalc= 0 KAssym= 607155 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:12:53 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.80050452D-02 5.07939730D-02-9.64058215D-02 Cartesian Forces: Max 0.018844034 RMS 0.003215371 Leave Link 716 at Thu May 7 12:12:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:12:53 2009, MaxMem= 157286400 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= 85.953310154 ECS= 2.332211071 EG= 0.203167029 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.488688255 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 119.7731100898 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:12:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:12:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:12:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:12:54 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.561400089587067E-01 DIIS: error= 8.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.561400089587067E-01 IErMin= 1 ErrMin= 8.63D-03 ErrMax= 8.63D-03 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 2.23D-03 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.44D-03 MaxDP=1.87D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.462978028230339E-01 Delta-E= -0.009842206136 Rises=F Damp=F DIIS: error= 3.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.462978028230339E-01 IErMin= 2 ErrMin= 3.83D-03 ErrMax= 3.83D-03 EMaxC= 1.00D-01 BMatC= 4.65D-04 BMatP= 2.23D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.83D-02 Coeff-Com: -0.742D+00 0.174D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.713D+00 0.171D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=1.53D-02 DE=-9.84D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.433308619905688E-01 Delta-E= -0.002966940832 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.433308619905688E-01 IErMin= 3 ErrMin= 4.35D-04 ErrMax= 4.35D-04 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 4.65D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: 0.274D+00-0.756D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D+00-0.753D+00 0.148D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=2.32D-03 DE=-2.97D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.432529983731627E-01 Delta-E= -0.000077863617 Rises=F Damp=F DIIS: error= 5.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.432529983731627E-01 IErMin= 4 ErrMin= 5.91D-05 ErrMax= 5.91D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.310D+00-0.676D+00 0.148D+01 Coeff: -0.111D+00 0.310D+00-0.676D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=2.73D-04 DE=-7.79D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.432515927933963E-01 Delta-E= -0.000001405580 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.432515927933963E-01 IErMin= 5 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.677D-01 0.150D+00-0.441D+00 0.133D+01 Coeff: 0.241D-01-0.677D-01 0.150D+00-0.441D+00 0.133D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=6.43D-05 DE=-1.41D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.432515264599402E-01 Delta-E= -0.000000066333 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.432515264599402E-01 IErMin= 6 ErrMin= 4.89D-06 ErrMax= 4.89D-06 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 9.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-02 0.178D-01-0.398D-01 0.137D+00-0.596D+00 0.149D+01 Coeff: -0.633D-02 0.178D-01-0.398D-01 0.137D+00-0.596D+00 0.149D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=6.16D-06 MaxDP=3.79D-05 DE=-6.63D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.432515141090164E-01 Delta-E= -0.000000012351 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.432515141090164E-01 IErMin= 7 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.206D-02 0.487D-02-0.289D-01 0.221D+00-0.115D+01 Coeff-Com: 0.196D+01 Coeff: 0.741D-03-0.206D-02 0.487D-02-0.289D-01 0.221D+00-0.115D+01 Coeff: 0.196D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=3.47D-05 DE=-1.24D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.432515096165673E-01 Delta-E= -0.000000004492 Rises=F Damp=F DIIS: error= 8.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.432515096165673E-01 IErMin= 8 ErrMin= 8.05D-07 ErrMax= 8.05D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.170D-02 0.370D-02-0.675D-02-0.134D-01 0.329D+00 Coeff-Com: -0.988D+00 0.168D+01 Coeff: 0.599D-03-0.170D-02 0.370D-02-0.675D-02-0.134D-01 0.329D+00 Coeff: -0.988D+00 0.168D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.34D-05 DE=-4.49D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.432515091460459E-01 Delta-E= -0.000000000471 Rises=F Damp=F DIIS: error= 9.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.432515091460459E-01 IErMin= 9 ErrMin= 9.88D-08 ErrMax= 9.88D-08 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.487D-03-0.105D-02 0.194D-02 0.128D-02-0.732D-01 Coeff-Com: 0.258D+00-0.610D+00 0.142D+01 Coeff: -0.173D-03 0.487D-03-0.105D-02 0.194D-02 0.128D-02-0.732D-01 Coeff: 0.258D+00-0.610D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.75D-06 DE=-4.71D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.432515091337251E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.63D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.432515091337251E-01 IErMin=10 ErrMin= 2.63D-08 ErrMax= 2.63D-08 EMaxC= 1.00D-01 BMatC= 7.20D-14 BMatP= 1.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-04-0.158D-03 0.343D-03-0.644D-03-0.979D-04 0.202D-01 Coeff-Com: -0.745D-01 0.187D+00-0.537D+00 0.140D+01 Coeff: 0.561D-04-0.158D-03 0.343D-03-0.644D-03-0.979D-04 0.202D-01 Coeff: -0.745D-01 0.187D+00-0.537D+00 0.140D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.64D-08 MaxDP=1.71D-07 DE=-1.23D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.432515091331709E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.74D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.432515091331709E-01 IErMin=11 ErrMin= 5.74D-09 ErrMax= 5.74D-09 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 7.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04 0.523D-04-0.114D-03 0.214D-03-0.484D-04-0.572D-02 Coeff-Com: 0.224D-01-0.600D-01 0.185D+00-0.612D+00 0.147D+01 Coeff: -0.186D-04 0.523D-04-0.114D-03 0.214D-03-0.484D-04-0.572D-02 Coeff: 0.224D-01-0.600D-01 0.185D+00-0.612D+00 0.147D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=4.84D-08 DE=-5.54D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=9.13D-09 MaxDP=4.84D-08 DE=-5.54D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.432515091332E-01 A.U. after 12 cycles Convg = 0.9134D-08 -V/T = 1.0009 KE=-4.958764385974D+01 PE=-1.690528041131D+02 EE= 9.891058939223D+01 Leave Link 502 at Thu May 7 12:12:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:12:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:12:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:12:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.38596260D-02 5.43712953D-02-1.13735660D-01 Cartesian Forces: Max 0.033167690 RMS 0.007533904 Leave Link 716 at Thu May 7 12:12:55 2009, MaxMem= 157286400 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: 0.043251509133 ONIOM: gridpoint 2 method: high system: model energy: -230.769991705972 ONIOM: gridpoint 3 method: low system: real energy: -0.021826472464 ONIOM: extrapolated energy = -230.835069687569 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.62360004D-02 2.66971822D-02-4.48080010D-02 ONIOM: Dipole moment (Debye): X= 0.2192 Y= 0.0679 Z= -0.1139 Tot= 0.2562 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:12:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.62360004D-02 2.66971822D-02-4.48080010D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229636 0.000854677 0.000584827 2 1 0.000657291 -0.001347476 -0.000985078 3 1 -0.000521276 -0.000062421 0.001265622 4 6 -0.002344252 0.000184927 -0.000372036 5 1 -0.000552350 0.000189351 0.000700643 6 1 -0.001321600 0.000248438 -0.000908201 7 6 0.001458840 0.000507064 -0.000537774 8 1 0.001602576 -0.001065783 0.000612192 9 1 0.000226714 -0.000069340 -0.000466191 10 6 0.005857976 0.001008703 0.000533942 11 1 -0.003196645 -0.001033620 0.002949881 12 1 0.000461931 0.000265390 -0.002534553 13 6 -0.002812632 -0.004207213 0.004021747 14 1 -0.000150509 0.002668039 0.000073474 15 1 0.000194227 0.000544137 -0.001436364 16 6 -0.002047411 -0.001942720 -0.001918455 17 1 0.000573350 0.000459771 0.000055979 18 1 -0.001009907 0.001107757 -0.000709580 19 6 0.001551528 0.000118104 0.002698976 20 1 -0.001806607 0.000838557 0.001797806 21 1 -0.000001433 -0.000290529 -0.000727849 22 6 0.001220654 0.002557196 -0.002319257 23 1 0.000608795 -0.002278524 0.000302317 24 1 -0.000684479 0.000181358 0.000742293 25 6 -0.000246734 -0.000805473 -0.000458757 26 1 -0.000684632 -0.000397819 -0.000041224 27 1 0.000189786 0.000289960 -0.000172863 28 6 -0.001569002 -0.002138034 -0.001104714 29 1 0.000639674 0.000206216 -0.000211402 30 1 0.000357593 0.001719293 -0.001260417 31 6 0.002170703 0.000597521 0.003562880 32 6 -0.000243889 0.000392734 -0.001781152 33 6 -0.000658922 0.000363430 -0.000255164 34 6 -0.001960704 0.001739562 -0.000760389 35 1 -0.000112254 -0.000294855 0.000105843 36 6 0.001178587 -0.000096244 0.000028280 37 1 0.000113444 0.000154779 0.000537543 38 6 0.000553846 -0.001220174 -0.001588715 39 1 0.000069077 -0.000185415 -0.000253972 40 1 0.000009007 0.000238677 0.000229862 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857976 RMS 0.001426641 Leave Link 716 at Thu May 7 12:12:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004482773 RMS 0.001048142 Search for a local minimum. Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10481D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.09D-03 DEPred=-1.90D-03 R= 1.63D+00 SS= 1.41D+00 RLast= 1.39D+00 DXNew= 3.7992D+00 4.1718D+00 Trust test= 1.63D+00 RLast= 1.39D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00247 0.00257 0.00322 0.00436 Eigenvalues --- 0.00638 0.00984 0.01033 0.01614 0.01653 Eigenvalues --- 0.01721 0.01886 0.01950 0.02026 0.02255 Eigenvalues --- 0.02349 0.02399 0.02443 0.02532 0.03132 Eigenvalues --- 0.03191 0.03386 0.03591 0.03749 0.04165 Eigenvalues --- 0.04337 0.04509 0.04534 0.04672 0.04766 Eigenvalues --- 0.04830 0.05026 0.05097 0.05231 0.05427 Eigenvalues --- 0.06078 0.06842 0.07011 0.07851 0.08039 Eigenvalues --- 0.08346 0.08827 0.08910 0.09083 0.09190 Eigenvalues --- 0.09664 0.10525 0.10553 0.10656 0.11133 Eigenvalues --- 0.12020 0.12217 0.12577 0.12752 0.13223 Eigenvalues --- 0.13651 0.14158 0.14939 0.15882 0.15898 Eigenvalues --- 0.15955 0.15966 0.17618 0.20614 0.21724 Eigenvalues --- 0.21876 0.22097 0.22621 0.22931 0.23419 Eigenvalues --- 0.23838 0.24427 0.24908 0.26679 0.27100 Eigenvalues --- 0.27322 0.27883 0.28243 0.28526 0.29878 Eigenvalues --- 0.30234 0.32555 0.35343 0.36712 0.37057 Eigenvalues --- 0.37129 0.37207 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37303 0.37514 Eigenvalues --- 0.38849 0.39700 0.41158 0.44198 0.44842 Eigenvalues --- 0.47039 0.48132 0.51175 0.604661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.48966335D-03 EMin= 5.00578437D-04 Quartic linear search produced a step of 0.35825. Iteration 1 RMS(Cart)= 0.07881406 RMS(Int)= 0.00483526 Iteration 2 RMS(Cart)= 0.00597232 RMS(Int)= 0.00065494 Iteration 3 RMS(Cart)= 0.00002381 RMS(Int)= 0.00065468 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11717 0.00165 -0.00303 0.00417 0.00114 2.11830 R2 2.12202 0.00092 -0.00117 0.00272 0.00154 2.12356 R3 2.88617 -0.00062 -0.00314 0.00171 -0.00164 2.88452 R4 2.78519 -0.00039 -0.00224 0.00240 -0.00114 2.78406 R5 2.11999 0.00054 -0.00136 0.00114 -0.00022 2.11977 R6 2.12036 0.00142 -0.00151 0.00385 0.00234 2.12271 R7 2.86638 0.00121 -0.00278 0.01255 0.01040 2.87678 R8 2.11461 0.00167 -0.00069 0.00539 0.00469 2.11930 R9 2.12146 0.00041 -0.00124 0.00080 -0.00044 2.12102 R10 2.86291 -0.00078 0.00046 0.00161 0.00323 2.86614 R11 2.11761 0.00276 0.00091 0.00809 0.00900 2.12661 R12 2.11725 0.00006 -0.00252 -0.00007 -0.00260 2.11465 R13 2.87818 -0.00443 0.00594 -0.01325 -0.00666 2.87153 R14 2.10760 0.00202 -0.00333 0.00486 0.00153 2.10913 R15 2.12137 0.00036 0.00037 0.00124 0.00161 2.12297 R16 2.89020 -0.00318 0.00081 -0.00999 -0.00792 2.88228 R17 2.11606 0.00065 -0.00142 0.00151 0.00010 2.11616 R18 2.11512 0.00044 -0.00220 0.00042 -0.00179 2.11333 R19 2.86080 -0.00050 -0.00161 -0.00113 -0.00270 2.85810 R20 2.11450 0.00144 -0.00255 0.00196 -0.00060 2.11390 R21 2.13134 0.00068 -0.00019 0.00206 0.00187 2.13321 R22 2.85991 -0.00247 0.00380 -0.00300 0.00199 2.86190 R23 2.12710 0.00237 -0.00084 0.00714 0.00630 2.13340 R24 2.13331 -0.00068 -0.00036 -0.00259 -0.00295 2.13036 R25 2.87554 -0.00239 0.00324 -0.00289 0.00102 2.87656 R26 2.13219 0.00005 -0.00094 -0.00052 -0.00147 2.13073 R27 2.13141 0.00030 -0.00181 -0.00022 -0.00203 2.12938 R28 2.86922 -0.00087 0.00247 0.00040 0.00243 2.87165 R29 2.13601 -0.00026 -0.00144 -0.00218 -0.00361 2.13239 R30 2.12633 0.00174 -0.00249 0.00499 0.00250 2.12883 R31 2.77977 -0.00136 0.00211 -0.00295 -0.00212 2.77764 R32 2.64564 0.00058 0.00013 0.00236 0.00198 2.64762 R33 2.65505 0.00063 -0.00106 0.00148 0.00031 2.65536 R34 2.63950 0.00039 -0.00130 0.00011 -0.00213 2.63737 R35 2.03383 0.00011 -0.00027 0.00028 0.00001 2.03384 R36 2.63049 0.00076 -0.00021 0.00103 0.00045 2.63093 R37 2.03267 0.00035 -0.00031 0.00091 0.00060 2.03327 R38 2.65557 -0.00235 -0.00123 -0.00660 -0.00827 2.64730 R39 2.03230 0.00027 -0.00019 0.00074 0.00055 2.03285 R40 2.65298 0.00110 -0.00130 0.00334 0.00177 2.65475 R41 2.03271 0.00011 -0.00029 0.00018 -0.00011 2.03260 A1 1.86632 0.00032 0.00170 0.00335 0.00491 1.87124 A2 1.91074 -0.00022 0.00190 -0.01028 -0.00788 1.90286 A3 1.92711 -0.00049 0.00000 -0.00628 -0.00641 1.92070 A4 1.87898 0.00012 0.00072 0.01031 0.01118 1.89016 A5 1.93101 -0.00052 0.00276 -0.00594 -0.00244 1.92857 A6 1.94730 0.00078 -0.00665 0.00888 0.00104 1.94834 A7 1.90002 0.00085 -0.00034 -0.00300 -0.00328 1.89674 A8 1.86236 0.00142 -0.00032 0.00839 0.00751 1.86988 A9 2.03772 -0.00448 -0.00627 -0.02014 -0.02542 2.01229 A10 1.87456 -0.00085 0.00240 -0.00091 0.00153 1.87609 A11 1.89834 0.00142 0.00320 0.00652 0.00877 1.90711 A12 1.88445 0.00183 0.00199 0.01046 0.01259 1.89704 A13 1.90863 0.00097 0.00002 0.00129 0.00136 1.90998 A14 1.89232 0.00094 0.00090 0.00773 0.00827 1.90059 A15 1.97163 -0.00204 0.00080 -0.00221 -0.00101 1.97062 A16 1.87043 -0.00023 0.00105 0.00165 0.00274 1.87318 A17 1.92139 -0.00015 -0.00032 -0.01174 -0.01182 1.90957 A18 1.89645 0.00061 -0.00242 0.00382 0.00090 1.89735 A19 1.90019 -0.00140 0.00816 -0.00569 0.00346 1.90365 A20 1.91903 0.00125 0.00015 -0.00834 -0.00970 1.90932 A21 1.99963 -0.00290 -0.01574 -0.01274 -0.02873 1.97089 A22 1.85704 -0.00011 -0.00099 0.01243 0.01151 1.86856 A23 1.85295 0.00400 0.00520 0.03928 0.04496 1.89791 A24 1.92831 -0.00061 0.00458 -0.02109 -0.01762 1.91069 A25 1.93040 -0.00162 -0.00119 -0.01617 -0.01840 1.91199 A26 1.90588 -0.00055 -0.00273 0.01016 0.00594 1.91182 A27 1.94251 0.00367 0.00829 0.01189 0.02413 1.96665 A28 1.86764 0.00062 -0.00070 0.00190 0.00186 1.86950 A29 1.92404 -0.00153 -0.00258 -0.01462 -0.01895 1.90509 A30 1.89133 -0.00068 -0.00144 0.00720 0.00489 1.89622 A31 1.90664 -0.00059 0.00140 -0.00176 -0.00187 1.90478 A32 1.93900 -0.00038 0.00342 -0.00976 -0.00652 1.93247 A33 1.91325 0.00026 -0.00678 -0.00089 -0.00483 1.90842 A34 1.87743 -0.00005 0.00166 0.00077 0.00283 1.88026 A35 1.91371 -0.00005 0.00152 0.00078 0.00153 1.91524 A36 1.91341 0.00081 -0.00098 0.01093 0.00899 1.92240 A37 1.91303 -0.00100 -0.00574 -0.01562 -0.02148 1.89156 A38 1.87335 -0.00051 -0.00066 -0.00253 -0.00297 1.87038 A39 2.04167 0.00163 -0.00135 0.00918 0.00757 2.04925 A40 1.84291 0.00078 0.00066 0.00941 0.00995 1.85285 A41 1.93565 -0.00027 0.00802 -0.00341 0.00531 1.94095 A42 1.84443 -0.00067 -0.00079 0.00433 0.00297 1.84739 A43 1.82784 0.00067 -0.00247 0.00407 0.00056 1.82839 A44 1.85347 0.00148 -0.00257 0.01004 0.00661 1.86008 A45 2.20540 -0.00270 0.00681 -0.01959 -0.00979 2.19561 A46 1.84790 -0.00017 0.00090 0.00686 0.00809 1.85599 A47 1.84737 0.00055 -0.00272 0.00192 -0.00152 1.84586 A48 1.85577 0.00044 -0.00056 0.00073 -0.00091 1.85487 A49 1.83772 0.00003 -0.00094 0.00561 0.00423 1.84196 A50 1.85921 0.00039 0.00111 -0.00068 0.00025 1.85946 A51 2.21152 -0.00070 0.00013 -0.01036 -0.00929 2.20224 A52 1.83735 0.00017 -0.00084 0.00682 0.00608 1.84344 A53 1.85879 0.00008 0.00078 0.00109 0.00170 1.86049 A54 1.83005 0.00016 -0.00045 0.00056 -0.00032 1.82974 A55 1.86466 -0.00143 -0.00081 -0.00356 -0.00402 1.86064 A56 1.88216 0.00024 0.00512 -0.00690 -0.00124 1.88092 A57 2.09706 0.00029 -0.00563 -0.00108 -0.00830 2.08876 A58 1.84273 0.00042 0.00067 0.00745 0.00793 1.85067 A59 1.87266 0.00097 -0.00011 0.00651 0.00697 1.87963 A60 1.88924 -0.00046 0.00139 -0.00099 0.00074 1.88998 A61 2.13626 0.00063 -0.00372 0.00359 -0.00153 2.13473 A62 2.06604 0.00063 0.00164 0.00099 0.00264 2.06867 A63 2.08089 -0.00126 0.00209 -0.00454 -0.00190 2.07900 A64 2.09105 0.00066 -0.00131 0.00342 0.00176 2.09281 A65 2.09033 -0.00011 -0.00067 -0.00009 -0.00064 2.08969 A66 2.09565 -0.00054 0.00127 -0.00341 -0.00206 2.09359 A67 2.10133 0.00002 -0.00122 -0.00053 -0.00207 2.09926 A68 2.09370 -0.00025 0.00061 -0.00128 -0.00050 2.09320 A69 2.08531 0.00027 0.00066 0.00191 0.00271 2.08801 A70 2.09855 0.00092 -0.00089 0.00224 0.00112 2.09966 A71 2.08834 -0.00041 0.00196 -0.00085 0.00111 2.08945 A72 2.09369 -0.00047 -0.00025 -0.00133 -0.00155 2.09215 A73 2.09104 0.00064 -0.00108 0.00375 0.00214 2.09318 A74 2.09545 -0.00057 0.00158 -0.00393 -0.00215 2.09330 A75 2.09033 -0.00003 -0.00058 0.00116 0.00084 2.09117 A76 2.10943 -0.00127 0.00120 -0.00606 -0.00633 2.10310 A77 2.08023 0.00223 -0.00217 0.01342 0.01139 2.09162 A78 2.08120 -0.00090 0.00282 -0.00390 -0.00049 2.08071 D1 2.94166 0.00015 -0.02134 -0.00940 -0.03091 2.91075 D2 0.92353 -0.00003 -0.02381 -0.01123 -0.03499 0.88854 D3 -1.18482 -0.00057 -0.02202 -0.01812 -0.04039 -1.22521 D4 0.91885 -0.00017 -0.02473 -0.01362 -0.03867 0.88018 D5 -1.09928 -0.00035 -0.02720 -0.01545 -0.04275 -1.14203 D6 3.07556 -0.00090 -0.02541 -0.02234 -0.04815 3.02741 D7 -1.20303 -0.00009 -0.02452 -0.01853 -0.04374 -1.24677 D8 3.06203 -0.00027 -0.02699 -0.02037 -0.04782 3.01421 D9 0.95368 -0.00082 -0.02520 -0.02725 -0.05321 0.90046 D10 0.20496 -0.00077 0.04770 -0.02016 0.02734 0.23229 D11 -3.10591 -0.00041 0.05951 0.00309 0.06209 -3.04383 D12 2.26761 -0.00101 0.05150 -0.02365 0.02790 2.29551 D13 -1.04326 -0.00065 0.06331 -0.00040 0.06265 -0.98062 D14 -1.92412 -0.00069 0.04989 -0.00876 0.04108 -1.88305 D15 1.04819 -0.00033 0.06170 0.01449 0.07582 1.12402 D16 0.60444 -0.00027 -0.09981 -0.02023 -0.12023 0.48421 D17 2.63838 0.00051 -0.09806 -0.01323 -0.11152 2.52686 D18 -1.54185 0.00063 -0.09997 -0.00451 -0.10532 -1.64717 D19 2.76201 -0.00128 -0.10227 -0.03381 -0.13608 2.62593 D20 -1.48724 -0.00050 -0.10051 -0.02681 -0.12737 -1.61461 D21 0.61572 -0.00038 -0.10243 -0.01809 -0.12117 0.49455 D22 -1.49219 -0.00054 -0.09673 -0.02580 -0.12255 -1.61474 D23 0.54175 0.00024 -0.09497 -0.01880 -0.11384 0.42791 D24 2.64471 0.00036 -0.09689 -0.01008 -0.10764 2.53707 D25 1.04012 -0.00117 -0.01451 -0.03785 -0.05203 0.98809 D26 -0.98800 -0.00094 -0.01801 -0.04486 -0.06238 -1.05038 D27 3.11138 0.00107 -0.01192 -0.00007 -0.01109 3.10028 D28 -1.09906 -0.00089 -0.01487 -0.02932 -0.04446 -1.14352 D29 -3.12718 -0.00065 -0.01837 -0.03633 -0.05481 3.10119 D30 0.97220 0.00136 -0.01227 0.00847 -0.00353 0.96867 D31 3.14071 -0.00087 -0.01453 -0.02690 -0.04162 3.09909 D32 1.11259 -0.00064 -0.01803 -0.03391 -0.05198 1.06062 D33 -1.07121 0.00137 -0.01194 0.01089 -0.00069 -1.07191 D34 1.74618 0.00023 0.09263 0.06443 0.15616 1.90234 D35 -0.30464 0.00077 0.09587 0.06548 0.16114 -0.14350 D36 -2.39192 -0.00031 0.09425 0.04259 0.13547 -2.25645 D37 -2.43931 -0.00047 0.09721 0.07704 0.17391 -2.26540 D38 1.79305 0.00006 0.10046 0.07809 0.17890 1.97195 D39 -0.29423 -0.00102 0.09884 0.05519 0.15323 -0.14101 D40 -0.43274 0.00128 0.10102 0.10273 0.20332 -0.22942 D41 -2.48357 0.00182 0.10427 0.10378 0.20831 -2.27526 D42 1.71234 0.00074 0.10264 0.08088 0.18264 1.89497 D43 -2.74866 0.00053 0.01521 -0.01590 -0.00033 -2.74899 D44 -0.68022 -0.00013 0.02015 -0.02198 -0.00194 -0.68217 D45 1.43721 0.00080 0.01663 -0.01523 0.00187 1.43908 D46 -0.59993 -0.00008 0.01761 -0.03863 -0.02076 -0.62069 D47 1.46850 -0.00074 0.02255 -0.04472 -0.02237 1.44613 D48 -2.69725 0.00019 0.01904 -0.03797 -0.01856 -2.71581 D49 1.43862 -0.00058 0.01445 -0.04032 -0.02625 1.41237 D50 -2.77614 -0.00125 0.01939 -0.04640 -0.02786 -2.80400 D51 -0.65870 -0.00031 0.01588 -0.03965 -0.02405 -0.68275 D52 -0.82776 -0.00102 -0.00975 -0.04872 -0.05934 -0.88711 D53 1.16558 -0.00088 -0.01226 -0.04686 -0.05989 1.10569 D54 -3.05007 -0.00110 -0.01463 -0.03738 -0.05350 -3.10358 D55 -2.92077 -0.00042 -0.00823 -0.04649 -0.05502 -2.97579 D56 -0.92742 -0.00028 -0.01073 -0.04463 -0.05558 -0.98300 D57 1.14011 -0.00050 -0.01310 -0.03515 -0.04918 1.09092 D58 1.30501 -0.00081 -0.01056 -0.05437 -0.06480 1.24022 D59 -2.98483 -0.00067 -0.01307 -0.05251 -0.06535 -3.05017 D60 -0.91730 -0.00089 -0.01544 -0.04303 -0.05895 -0.97625 D61 -2.91119 -0.00026 0.05909 0.01273 0.07203 -2.83916 D62 -0.96042 0.00042 0.05801 0.02609 0.08398 -0.87644 D63 1.22587 0.00035 0.06026 0.02114 0.08132 1.30718 D64 1.16075 0.00001 0.06095 0.03006 0.09100 1.25176 D65 3.11152 0.00069 0.05987 0.04341 0.10295 -3.06871 D66 -0.98537 0.00062 0.06212 0.03846 0.10029 -0.88509 D67 -0.82814 -0.00042 0.05683 0.01831 0.07509 -0.75304 D68 1.12263 0.00026 0.05574 0.03166 0.08704 1.20968 D69 -2.97427 0.00020 0.05800 0.02671 0.08438 -2.88988 D70 2.33853 -0.00084 -0.02894 -0.01306 -0.04204 2.29649 D71 -1.99917 -0.00048 -0.02983 -0.00330 -0.03329 -2.03246 D72 0.15975 -0.00041 -0.02919 -0.01205 -0.04134 0.11841 D73 0.20072 -0.00025 -0.02794 -0.00532 -0.03351 0.16721 D74 2.14620 0.00012 -0.02883 0.00443 -0.02476 2.12144 D75 -1.97807 0.00019 -0.02820 -0.00431 -0.03280 -2.01087 D76 -1.75932 -0.00048 -0.02753 -0.01419 -0.04158 -1.80089 D77 0.18616 -0.00012 -0.02842 -0.00444 -0.03283 0.15334 D78 2.34508 -0.00004 -0.02779 -0.01318 -0.04087 2.30421 D79 2.64034 -0.00037 0.00376 0.04322 0.04674 2.68708 D80 -1.66902 -0.00045 0.00652 0.04687 0.05334 -1.61568 D81 0.50502 -0.00065 0.00882 0.03824 0.04674 0.55176 D82 0.47026 0.00010 0.00422 0.04248 0.04649 0.51675 D83 2.44408 0.00002 0.00697 0.04613 0.05310 2.49718 D84 -1.66506 -0.00018 0.00928 0.03750 0.04649 -1.61857 D85 -1.47180 -0.00019 0.00504 0.03419 0.03914 -1.43266 D86 0.50202 -0.00027 0.00779 0.03784 0.04575 0.54777 D87 2.67606 -0.00047 0.01010 0.02921 0.03914 2.71520 D88 0.64386 -0.00179 -0.00670 -0.05009 -0.05703 0.58683 D89 -2.49858 -0.00132 -0.00478 -0.00844 -0.01311 -2.51169 D90 -1.48757 -0.00091 -0.00127 -0.05017 -0.05157 -1.53914 D91 1.65317 -0.00044 0.00065 -0.00852 -0.00765 1.64552 D92 2.81454 -0.00166 -0.00266 -0.06155 -0.06464 2.74991 D93 -0.32790 -0.00119 -0.00075 -0.01990 -0.02072 -0.34861 D94 -2.95791 0.00024 0.00686 0.03910 0.04665 -2.91126 D95 0.06480 0.00031 -0.00058 0.03809 0.03780 0.10260 D96 0.18454 -0.00023 0.00493 -0.00289 0.00248 0.18701 D97 -3.07594 -0.00017 -0.00251 -0.00390 -0.00637 -3.08231 D98 2.99182 0.00016 0.00066 -0.03797 -0.03797 2.95384 D99 -0.06831 -0.00042 -0.00016 -0.03961 -0.04013 -0.10844 D100 -0.15059 0.00062 0.00249 0.00233 0.00451 -0.14608 D101 3.07246 0.00004 0.00167 0.00069 0.00236 3.07482 D102 -0.04561 -0.00034 -0.01099 0.00186 -0.00925 -0.05486 D103 3.01838 0.00022 -0.00075 0.00271 0.00156 3.01993 D104 -3.06796 -0.00044 -0.00342 0.00264 -0.00048 -3.06843 D105 -0.00397 0.00013 0.00681 0.00349 0.01033 0.00636 D106 -0.02357 -0.00028 -0.00376 -0.00012 -0.00400 -0.02757 D107 -3.04384 -0.00055 -0.00305 -0.00947 -0.01220 -3.05604 D108 3.03695 0.00027 -0.00294 0.00136 -0.00199 3.03496 D109 0.01667 0.00000 -0.00224 -0.00798 -0.01019 0.00648 D110 2.84374 0.00122 0.02087 0.02497 0.04506 2.88881 D111 -0.12848 0.00056 0.00962 0.00005 0.00939 -0.11909 D112 -0.22001 0.00064 0.01046 0.02409 0.03412 -0.18588 D113 3.09096 -0.00001 -0.00078 -0.00082 -0.00155 3.08941 D114 -2.81241 -0.00055 -0.01364 -0.02342 -0.03631 -2.84871 D115 0.16267 -0.00024 -0.00220 -0.00080 -0.00260 0.16008 D116 0.20822 -0.00032 -0.01420 -0.01446 -0.02832 0.17990 D117 -3.09988 -0.00001 -0.00276 0.00816 0.00538 -3.09450 Item Value Threshold Converged? Maximum Force 0.004483 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.529321 0.001800 NO RMS Displacement 0.079125 0.001200 NO Predicted change in Energy=-2.116870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:12:55 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.355579 1.293625 1.600839 2 1 0 -0.264665 0.234049 1.246466 3 1 0 -1.398097 1.422498 2.000015 4 6 0 -0.178454 2.233205 0.410970 5 1 0 -0.506469 3.262235 0.713934 6 1 0 -0.875746 1.880460 -0.395957 7 6 0 1.231554 2.302742 -0.158697 8 1 0 1.760725 1.333224 0.035581 9 1 0 1.167901 2.431569 -1.271856 10 6 0 2.045435 3.445491 0.417577 11 1 0 2.075522 3.346971 1.538206 12 1 0 1.538565 4.416086 0.186834 13 6 0 3.470798 3.480872 -0.107884 14 1 0 3.593891 4.351451 -0.795360 15 1 0 3.672696 2.553643 -0.709198 16 6 0 4.506734 3.573781 1.007706 17 1 0 5.455616 3.999942 0.592961 18 1 0 4.153324 4.256306 1.820059 19 6 0 4.768079 2.192273 1.565039 20 1 0 3.784699 1.719859 1.812259 21 1 0 5.212280 1.575027 0.730783 22 6 0 5.736717 2.079623 2.723752 23 1 0 6.023768 0.988188 2.753587 24 1 0 6.665222 2.643663 2.422712 25 6 0 5.448720 2.470959 4.166330 26 1 0 5.790783 1.596485 4.790522 27 1 0 6.151712 3.315440 4.416073 28 6 0 4.104571 2.904956 4.726804 29 1 0 4.116644 2.651602 5.826343 30 1 0 4.053799 4.028747 4.666950 31 6 0 2.866430 2.356239 4.155475 32 6 0 2.786269 1.048869 3.658155 33 6 0 1.742063 3.193736 4.061364 34 6 0 1.690400 0.664790 2.883978 35 1 0 3.622606 0.381471 3.774164 36 6 0 0.627206 2.792623 3.330264 37 1 0 1.768553 4.178641 4.493736 38 6 0 0.637489 1.560260 2.655930 39 1 0 1.684274 -0.301153 2.410555 40 1 0 -0.198292 3.468941 3.195813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120958 0.000000 3 H 1.123742 1.806907 0.000000 4 C 1.526424 2.168435 2.160981 0.000000 5 H 2.164438 3.084148 2.415292 1.121732 0.000000 6 H 2.145260 2.404505 2.494647 1.123287 1.810393 7 C 2.575514 2.914214 3.514247 1.522327 2.168602 8 H 2.632554 2.603196 3.720904 2.170553 3.053099 9 H 3.445037 3.636384 4.278751 2.164237 2.727065 10 C 3.434458 4.041902 4.295873 2.532857 2.575582 11 H 3.182829 3.905363 3.997861 2.755276 2.711693 12 H 3.916242 4.675884 4.568718 2.786281 2.406527 13 C 4.727043 5.131257 5.690895 3.891391 4.067166 14 H 5.539890 6.000875 6.427507 4.491413 4.503034 15 H 4.811539 4.970709 5.859375 4.023533 4.471334 16 C 5.403055 5.828985 6.362368 4.909606 5.031458 17 H 6.489218 6.879726 7.456300 5.907388 6.008769 18 H 5.399605 6.002181 6.235474 4.984253 4.891355 19 C 5.201991 5.409680 6.229244 5.079541 5.448857 20 H 4.167526 4.350299 5.194714 4.234823 4.690348 21 H 5.642449 5.662249 6.732852 5.440174 5.962469 22 C 6.244581 6.450202 7.201471 6.353094 6.664481 23 H 6.489852 6.510339 7.472655 6.745775 7.209401 24 H 7.196508 7.430554 8.166214 7.145033 7.398358 25 C 6.454281 6.795007 7.257485 6.769368 6.928883 26 H 6.931346 7.147378 7.713443 7.430860 7.684313 27 H 7.372795 7.791743 8.149858 7.568559 7.618401 28 C 5.679875 6.191665 6.317628 6.117351 6.123109 29 H 6.300775 6.783487 6.823771 6.924536 6.919738 30 H 6.026984 6.689437 6.605168 6.264927 6.083577 31 C 4.246958 4.771768 4.868683 4.827813 4.903211 32 C 3.763464 3.973458 4.516408 4.553729 4.940601 33 C 3.750294 4.550862 4.152957 4.235137 4.033097 34 C 2.495578 2.586360 3.300656 3.473948 4.035101 35 H 4.623994 4.639166 5.425753 5.402597 5.891779 36 C 2.490737 3.418179 2.783642 3.079662 2.889798 37 H 4.604792 5.498958 4.882893 4.923875 4.505821 38 C 1.473260 2.135252 2.143086 2.481626 2.824306 39 H 2.712924 2.332361 3.555352 3.727073 4.513935 40 H 2.701977 3.777417 2.656576 3.046767 2.509466 6 7 8 9 10 6 H 0.000000 7 C 2.162250 0.000000 8 H 2.727026 1.121486 0.000000 9 H 2.290723 1.122396 1.807538 0.000000 10 C 3.412397 1.516696 2.165330 2.156916 0.000000 11 H 3.821206 2.163833 2.532223 3.091631 1.125353 12 H 3.549358 2.163301 3.094556 2.490678 1.119024 13 C 4.640769 2.530767 2.749059 2.785534 1.519546 14 H 5.122789 3.191110 3.627762 3.130243 2.165571 15 H 4.608646 2.514990 2.387416 2.570114 2.170943 16 C 5.814524 3.701735 3.675009 4.201054 2.534306 17 H 6.749541 4.613911 4.590673 4.931717 3.459409 18 H 5.987229 4.033438 4.177715 4.669299 2.658491 19 C 5.982933 3.935794 3.481578 4.589827 3.209363 20 H 5.159628 3.277647 2.720762 4.106815 2.819217 21 H 6.198942 4.143298 3.529165 4.593607 3.691292 22 C 7.314158 5.353016 4.857148 6.079706 4.561754 23 H 7.636692 5.759753 5.067557 6.470470 5.227085 24 H 8.086629 6.025334 5.609790 6.626866 5.099601 25 C 7.820614 6.043065 5.653214 6.921042 5.156084 26 H 8.451201 6.766102 6.238601 7.669474 6.047239 27 H 8.637127 6.794264 6.511425 7.613943 5.732922 28 C 7.217744 5.699562 5.474626 6.695674 4.806419 29 H 8.014713 6.653281 6.389163 7.689469 5.845932 30 H 7.385700 5.850728 5.828689 6.793290 4.736125 31 C 5.911495 4.613865 4.386646 5.687406 3.978992 32 C 5.526094 4.307864 3.775664 5.369914 4.098045 33 C 5.333416 4.343202 4.434950 5.417914 3.665051 34 C 4.338309 3.485871 2.926621 4.545929 3.733829 35 H 6.314431 4.987564 4.283624 5.974177 4.810651 36 C 4.120149 3.574642 3.777518 4.647819 3.304747 37 H 6.015234 5.045047 5.288819 6.054345 4.150813 38 C 3.421465 2.970911 2.859970 4.058081 3.247557 39 H 4.380599 3.685957 2.884013 4.614603 4.259077 40 H 3.985351 3.828474 4.287901 4.785675 3.571198 11 12 13 14 15 11 H 0.000000 12 H 1.804865 0.000000 13 C 2.162022 2.166797 0.000000 14 H 2.959722 2.278870 1.116102 0.000000 15 H 2.869000 2.970873 1.123430 1.801596 0.000000 16 C 2.498733 3.192701 1.525234 2.165433 2.164270 17 H 3.569999 3.959976 2.167976 2.348833 2.639357 18 H 2.285518 3.087057 2.187260 2.676273 3.086617 19 C 2.929831 4.156267 2.478325 3.407675 2.550021 20 H 2.375686 3.867399 2.624243 3.709631 2.658099 21 H 3.692014 4.675861 2.714473 3.557643 2.324124 22 C 4.051671 5.433185 3.887937 4.705003 4.033612 23 H 4.757064 6.201271 4.573745 5.459933 4.468676 24 H 4.726769 5.867133 4.160431 4.765040 4.332687 25 C 4.364962 5.908402 4.816742 5.620943 5.189592 26 H 5.238791 6.872078 5.738260 6.604412 5.970709 27 H 4.989834 6.354449 5.261260 5.897017 5.744063 28 C 3.805204 5.429479 4.909945 5.731269 5.464436 29 H 4.799775 6.447012 6.026596 6.856363 6.551335 30 H 3.763966 5.152463 4.841394 5.491128 5.587856 31 C 2.908124 4.664366 4.450426 5.387099 4.934985 32 C 3.206340 4.994496 4.535005 5.602954 4.703602 33 C 2.549707 4.067867 4.522566 5.325162 5.186071 34 C 3.025478 4.622755 4.477876 5.545474 4.517541 35 H 4.023328 5.787079 4.969872 6.053273 4.982105 36 C 2.369893 3.653404 4.514484 5.315255 5.064521 37 H 3.085622 4.319570 4.955747 5.597880 5.773812 38 C 2.551388 3.881252 4.399438 5.333148 4.639329 39 H 3.771323 5.217137 4.882409 5.964165 4.672959 40 H 2.816517 3.601071 4.937284 5.575746 5.574175 16 17 18 19 20 16 C 0.000000 17 H 1.119823 0.000000 18 H 1.118327 1.807610 0.000000 19 C 1.512443 2.164557 2.168683 0.000000 20 H 2.146082 3.078543 2.563105 1.118628 0.000000 21 H 2.137639 2.440987 3.081747 1.128845 1.796817 22 C 2.586538 2.882171 2.839321 1.514452 2.184175 23 H 3.469119 3.749901 3.879514 2.106946 2.536704 24 H 2.743434 2.578881 3.045232 2.130378 3.086014 25 C 3.475695 3.886746 3.220326 2.703266 2.979054 26 H 4.457373 4.848552 4.310402 3.435786 3.592999 27 H 3.793370 3.945792 3.408530 3.362192 3.863738 28 C 3.800099 4.484749 3.205884 3.308310 3.162490 29 H 4.921569 5.567688 4.315870 4.335211 4.134150 30 H 3.715132 4.308515 2.857705 3.674871 3.681391 31 C 3.752526 4.700760 3.274220 3.217687 2.595931 32 C 4.044757 5.022913 3.941457 3.100980 2.203275 33 C 4.136746 5.144926 3.459290 4.048621 3.376855 34 C 4.462551 5.527101 4.482957 3.680341 2.578341 35 H 4.315764 5.154930 4.372017 3.077555 2.380468 36 C 4.588596 5.680139 4.105678 4.541284 3.664004 37 H 4.473913 5.370513 3.583534 4.638973 4.159420 38 C 4.662828 5.781196 4.508707 4.318709 3.262236 39 H 4.994936 6.002174 5.216831 4.054865 2.975607 40 H 5.189997 6.246877 4.631328 5.380905 4.564836 21 22 23 24 25 21 H 0.000000 22 C 2.121692 0.000000 23 H 2.257128 1.128947 0.000000 24 H 2.472984 1.127337 1.805974 0.000000 25 C 3.558311 1.522208 2.127236 2.133051 0.000000 26 H 4.100806 2.123178 2.138554 2.732719 1.127532 27 H 4.182455 2.136215 2.862924 2.165286 1.126817 28 C 4.354758 2.712433 3.354237 3.454569 1.519612 29 H 5.322045 3.546529 3.980691 4.252060 2.136048 30 H 4.780819 3.226037 4.097163 3.711414 2.150146 31 C 4.223957 3.219456 3.715594 4.185200 2.584859 32 C 3.838213 3.262010 3.362042 4.372181 3.060919 33 C 5.074977 4.357490 4.990764 5.217783 3.777926 34 C 4.227105 4.289535 4.347374 5.373785 4.362527 35 H 3.635080 2.908016 2.678668 4.025103 2.802579 36 C 5.409504 5.194548 5.719390 6.107657 4.904025 37 H 5.726943 4.825458 5.595888 5.533775 4.070258 38 C 4.963377 5.126057 5.417453 6.128762 5.124316 39 H 4.334572 4.710466 4.539965 5.786358 4.993837 40 H 6.239997 6.113704 6.712952 6.956047 5.816065 26 27 28 29 30 26 H 0.000000 27 H 1.795908 0.000000 28 C 2.135290 2.110885 0.000000 29 H 2.233593 2.563404 1.128414 0.000000 30 H 2.991368 2.230019 1.126529 1.801297 0.000000 31 C 3.087451 3.432354 1.469864 2.107623 2.113938 32 C 3.257183 4.127710 2.514953 3.006608 3.391751 33 C 4.413050 4.425566 2.471366 3.007939 2.531423 34 C 4.616937 5.410782 3.773934 4.300185 4.481166 35 H 2.685189 3.926398 2.740035 3.099840 3.779632 36 C 5.497783 5.654421 3.749001 4.292607 3.880241 37 H 4.788939 4.468023 2.670875 3.101809 2.296697 38 C 5.578013 6.048587 4.256452 4.831880 4.669990 39 H 5.111623 6.087680 4.637023 5.128625 5.427155 40 H 6.474427 6.468009 4.601809 5.119219 4.534082 31 32 33 34 35 31 C 0.000000 32 C 1.401060 0.000000 33 C 1.405154 2.419379 0.000000 34 C 2.420899 1.395634 2.790067 0.000000 35 H 2.148700 1.076261 3.395255 2.146187 0.000000 36 C 2.426010 2.794591 1.392230 2.420171 3.870803 37 H 2.154275 3.395498 1.075958 3.865822 4.286467 38 C 2.801855 2.425537 2.421482 1.400890 3.398663 39 H 3.391751 2.143236 3.865587 1.075738 2.466279 40 H 3.398761 3.870156 2.142404 3.395241 4.946334 36 37 38 39 40 36 C 0.000000 37 H 2.139482 0.000000 38 C 1.404832 3.393045 0.000000 39 H 3.396279 4.941184 2.149611 0.000000 40 H 1.075607 2.461048 2.152457 4.286525 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): 0.7487301 0.4691247 0.3486555 Leave Link 202 at Thu May 7 12:12:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 560.323512768 ECS= 6.584510175 EG= 0.708894181 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.616917124 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 655.0567686321 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:12:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:12:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:12:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:12:57 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.903660386893534E-02 DIIS: error= 1.63D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.903660386893534E-02 IErMin= 1 ErrMin= 1.63D-02 ErrMax= 1.63D-02 EMaxC= 1.00D-01 BMatC= 6.82D-03 BMatP= 6.82D-03 IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-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=1.84D-03 MaxDP=4.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.173620848435121E-01 Delta-E= -0.026398688712 Rises=F Damp=F DIIS: error= 7.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.173620848435121E-01 IErMin= 2 ErrMin= 7.21D-03 ErrMax= 7.21D-03 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 6.82D-03 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.21D-02 Coeff-Com: -0.643D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.597D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=3.09D-02 DE=-2.64D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.236751536657493E-01 Delta-E= -0.006313068822 Rises=F Damp=F DIIS: error= 8.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.236751536657493E-01 IErMin= 3 ErrMin= 8.48D-04 ErrMax= 8.48D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.48D-03 Coeff-Com: 0.189D+00-0.593D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.188D+00-0.588D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=4.76D-03 DE=-6.31D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.238151016689017E-01 Delta-E= -0.000139948003 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.238151016689017E-01 IErMin= 4 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 4.82D-07 BMatP= 2.39D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.223D+00-0.592D+00 0.144D+01 Coeff: -0.696D-01 0.223D+00-0.592D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.88D-05 MaxDP=2.75D-04 DE=-1.40D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.238179583952842E-01 Delta-E= -0.000002856726 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.238179583952842E-01 IErMin= 5 ErrMin= 1.70D-05 ErrMax= 1.70D-05 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 4.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-01-0.592D-01 0.164D+00-0.556D+00 0.143D+01 Coeff: 0.184D-01-0.592D-01 0.164D+00-0.556D+00 0.143D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=7.55D-05 DE=-2.86D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.238181265102639E-01 Delta-E= -0.000000168115 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.238181265102639E-01 IErMin= 6 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-02 0.128D-01-0.358D-01 0.139D+00-0.512D+00 0.140D+01 Coeff: -0.395D-02 0.128D-01-0.358D-01 0.139D+00-0.512D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.99D-05 DE=-1.68D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.238181337293781E-01 Delta-E= -0.000000007219 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.238181337293781E-01 IErMin= 7 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 5.69D-11 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.771D-03-0.249D-02 0.709D-02-0.297D-01 0.129D+00-0.483D+00 Coeff-Com: 0.138D+01 Coeff: 0.771D-03-0.249D-02 0.709D-02-0.297D-01 0.129D+00-0.483D+00 Coeff: 0.138D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=7.03D-06 DE=-7.22D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.238181342514281E-01 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 4.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.238181342514281E-01 IErMin= 8 ErrMin= 4.35D-07 ErrMax= 4.35D-07 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 5.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.330D-03-0.987D-03 0.507D-02-0.289D-01 0.152D+00 Coeff-Com: -0.806D+00 0.168D+01 Coeff: -0.103D-03 0.330D-03-0.987D-03 0.507D-02-0.289D-01 0.152D+00 Coeff: -0.806D+00 0.168D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=4.89D-06 DE=-5.22D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.238181344045643E-01 Delta-E= -0.000000000153 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.238181344045643E-01 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 1.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04 0.173D-03-0.470D-03 0.153D-02-0.394D-02 0.105D-02 Coeff-Com: 0.122D+00-0.729D+00 0.161D+01 Coeff: -0.534D-04 0.173D-03-0.470D-03 0.153D-02-0.394D-02 0.105D-02 Coeff: 0.122D+00-0.729D+00 0.161D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.49D-07 MaxDP=2.78D-06 DE=-1.53D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.238181344398072E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 7.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.238181344398072E-01 IErMin=10 ErrMin= 7.05D-08 ErrMax= 7.05D-08 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-05-0.313D-04 0.903D-04-0.366D-03 0.136D-02-0.427D-02 Coeff-Com: 0.254D-01-0.121D-01-0.418D+00 0.141D+01 Coeff: 0.962D-05-0.313D-04 0.903D-04-0.366D-03 0.136D-02-0.427D-02 Coeff: 0.254D-01-0.121D-01-0.418D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.87D-08 MaxDP=1.14D-06 DE=-3.52D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.238181344434452E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.238181344434452E-01 IErMin=11 ErrMin= 1.73D-08 ErrMax= 1.73D-08 EMaxC= 1.00D-01 BMatC= 5.33D-14 BMatP= 4.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-06-0.112D-05 0.501D-05-0.317D-04 0.109D-03-0.424D-04 Coeff-Com: -0.382D-02 0.327D-01-0.577D-01-0.230D+00 0.126D+01 Coeff: 0.210D-06-0.112D-05 0.501D-05-0.317D-04 0.109D-03-0.424D-04 Coeff: -0.382D-02 0.327D-01-0.577D-01-0.230D+00 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.95D-07 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.238181344446957E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.27D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.238181344446957E-01 IErMin=12 ErrMin= 6.27D-09 ErrMax= 6.27D-09 EMaxC= 1.00D-01 BMatC= 5.65D-15 BMatP= 5.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-06-0.231D-06 0.671D-07 0.193D-06 0.256D-04-0.228D-03 Coeff-Com: 0.807D-03-0.430D-02 0.186D-01-0.620D-02-0.304D+00 0.129D+01 Coeff: 0.116D-06-0.231D-06 0.671D-07 0.193D-06 0.256D-04-0.228D-03 Coeff: 0.807D-03-0.430D-02 0.186D-01-0.620D-02-0.304D+00 0.129D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=7.61D-08 DE=-1.25D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.40D-09 MaxDP=7.61D-08 DE=-1.25D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.238181344447E-01 A.U. after 13 cycles Convg = 0.4400D-08 -V/T = 0.9998 KE=-1.436983978704D+02 PE=-1.107004554395D+03 EE= 5.956223654989D+02 Leave Link 502 at Thu May 7 12:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:12:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:12:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.27606512D-02 3.72701507D-02-6.50461003D-02 Cartesian Forces: Max 0.016635896 RMS 0.005201325 Leave Link 716 at Thu May 7 12:12:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:12:58 2009, MaxMem= 157286400 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 203.3121407966 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:12:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.876D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:12:58 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:12:58 2009, MaxMem= 157286400 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= -231.081224055985 Leave Link 401 at Thu May 7 12:12:59 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:13:03 2009, MaxMem= 157286400 cpu: 3.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000593 CU -0.000297 UV -0.000593 TOTAL -230.769654 ITN= 1 MaxIt= 64 E= -230.7681713224 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7700869614 DE=-1.92D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7703657202 DE=-2.79D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7704181327 DE=-5.24D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7704311892 DE=-1.31D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7704349875 DE=-3.80D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7704362319 DE=-1.24D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7704366932 DE=-4.61D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7704368872 DE=-1.94D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7704369787 DE=-9.16D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7704370261 DE=-4.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7704370523 DE=-2.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7704370673 DE=-1.50D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7704370761 DE=-8.83D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7704370814 ( 1) 0.9376530 ( 3)-0.1551762 ( 69)-0.1486589 ( 28) 0.1387560 ( 24)-0.1166731 ( 21)-0.1123853 ( 64)-0.1120726 ( 101)-0.0421471 ( 29)-0.0413934 ( 60)-0.0394580 ( 110) 0.0339764 ( 31)-0.0339399 ( 26) 0.0336538 ( 14)-0.0329990 ( 11)-0.0328770 ( 40)-0.0325769 ( 78)-0.0316835 ( 105) 0.0266868 ( 154)-0.0260837 ( 98) 0.0145131 ( 171) 0.0143484 ( 57)-0.0134074 ( 74)-0.0131881 ( 150)-0.0125372 ( 32) 0.0110344 ( 93)-0.0108303 ( 112) 0.0107860 ( 126) 0.0106044 ( 157) 0.0104839 ( 116) 0.0101945 ( 153) 0.0099110 ( 135) 0.0094007 ( 158) 0.0089085 ( 67) 0.0076384 ( 114) 0.0074705 ( 146) 0.0071538 ( 55) 0.0070030 ( 122)-0.0069249 ( 66)-0.0068556 ( 84)-0.0062082 ( 51) 0.0061610 ( 139)-0.0057320 ( 61)-0.0057060 ( 175)-0.0049457 ( 108) 0.0041518 ( 119) 0.0038196 ( 70)-0.0029517 ( 113)-0.0028053 ( 23)-0.0023588 ( 96)-0.0023164 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195833D+01 2 -0.858782D-06 0.189766D+01 3 0.401910D-07 -0.375125D-07 0.189361D+01 4 -0.713092D-07 -0.170981D-05 0.519179D-06 0.107714D+00 5 -0.118143D-06 0.123437D-07 -0.195447D-06 0.174032D-06 0.390945D-01 6 0.100543D-06 0.764425D-06 -0.113759D-06 -0.435219D-07 -0.106057D-05 6 6 0.103586D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:13:32 2009, MaxMem= 157286400 cpu: 29.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:13:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433879 TIMES. Leave Link 702 at Thu May 7 12:13:36 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876772 KCalc= 0 KAssym= 607562 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:13:46 2009, MaxMem= 157286400 cpu: 8.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.49801333D-02 5.16182797D-02-9.64934258D-02 Cartesian Forces: Max 0.018875098 RMS 0.003174548 Leave Link 716 at Thu May 7 12:13:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:13:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 85.970299940 ECS= 2.334936560 EG= 0.203057161 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.508293661 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 119.7927154953 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:13:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:13:47 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:13:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:13:48 2009, MaxMem= 157286400 cpu: 0.5 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.459396241609085E-01 DIIS: error= 4.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.459396241609085E-01 IErMin= 1 ErrMin= 4.48D-03 ErrMax= 4.48D-03 EMaxC= 1.00D-01 BMatC= 5.58D-04 BMatP= 5.58D-04 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.70D-03 MaxDP=9.40D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.435305798232264E-01 Delta-E= -0.002409044338 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.435305798232264E-01 IErMin= 2 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 5.58D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: -0.718D+00 0.172D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.703D+00 0.170D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.41D-03 MaxDP=7.54D-03 DE=-2.41D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.428226228054882E-01 Delta-E= -0.000707957018 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.428226228054882E-01 IErMin= 3 ErrMin= 2.14D-04 ErrMax= 2.14D-04 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.269D+00-0.749D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D+00-0.747D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=1.13D-03 DE=-7.08D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.428039603764603E-01 Delta-E= -0.000018662429 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.428039603764603E-01 IErMin= 4 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.340D+00-0.738D+00 0.152D+01 Coeff: -0.120D+00 0.340D+00-0.738D+00 0.152D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=1.34D-04 DE=-1.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.428036247688652E-01 Delta-E= -0.000000335608 Rises=F Damp=F DIIS: error= 3.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.428036247688652E-01 IErMin= 5 ErrMin= 3.52D-06 ErrMax= 3.52D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.375D-01-0.106D+00 0.232D+00-0.560D+00 0.140D+01 Coeff: 0.375D-01-0.106D+00 0.232D+00-0.560D+00 0.140D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=2.31D-05 DE=-3.36D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.428036156773572E-01 Delta-E= -0.000000009092 Rises=F Damp=F DIIS: error= 7.98D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.428036156773572E-01 IErMin= 6 ErrMin= 7.98D-07 ErrMax= 7.98D-07 EMaxC= 1.00D-01 BMatC= 6.32D-11 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.342D-01-0.750D-01 0.188D+00-0.566D+00 0.143D+01 Coeff: -0.121D-01 0.342D-01-0.750D-01 0.188D+00-0.566D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=6.80D-06 DE=-9.09D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.428036151797073E-01 Delta-E= -0.000000000498 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.428036151797073E-01 IErMin= 7 ErrMin= 3.81D-07 ErrMax= 3.81D-07 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 6.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-02-0.860D-02 0.189D-01-0.486D-01 0.165D+00-0.644D+00 Coeff-Com: 0.151D+01 Coeff: 0.303D-02-0.860D-02 0.189D-01-0.486D-01 0.165D+00-0.644D+00 Coeff: 0.151D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=3.68D-06 DE=-4.98D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.428036150812119E-01 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.428036150812119E-01 IErMin= 8 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 7.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.108D-02-0.243D-02 0.724D-02-0.373D-01 0.289D+00 Coeff-Com: -0.130D+01 0.204D+01 Coeff: -0.381D-03 0.108D-02-0.243D-02 0.724D-02-0.373D-01 0.289D+00 Coeff: -0.130D+01 0.204D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.52D-07 MaxDP=2.93D-06 DE=-9.85D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.428036150486548E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.428036150486548E-01 IErMin= 9 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.365D-03-0.782D-03 0.175D-02-0.226D-02-0.413D-01 Coeff-Com: 0.336D+00-0.856D+00 0.156D+01 Coeff: -0.129D-03 0.365D-03-0.782D-03 0.175D-02-0.226D-02-0.413D-01 Coeff: 0.336D+00-0.856D+00 0.156D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=9.10D-07 DE=-3.26D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.428036150462674E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.83D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.428036150462674E-01 IErMin=10 ErrMin= 8.83D-09 ErrMax= 8.83D-09 EMaxC= 1.00D-01 BMatC= 9.44D-15 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-04-0.119D-03 0.257D-03-0.605D-03 0.133D-02 0.618D-02 Coeff-Com: -0.714D-01 0.222D+00-0.587D+00 0.143D+01 Coeff: 0.422D-04-0.119D-03 0.257D-03-0.605D-03 0.133D-02 0.618D-02 Coeff: -0.714D-01 0.222D+00-0.587D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.98D-08 MaxDP=1.20D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.428036150462390E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.48D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.428036150462390E-01 IErMin=11 ErrMin= 2.48D-09 ErrMax= 2.48D-09 EMaxC= 1.00D-01 BMatC= 7.15D-16 BMatP= 9.44D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04 0.305D-04-0.653D-04 0.151D-03-0.281D-03-0.280D-02 Coeff-Com: 0.266D-01-0.809D-01 0.220D+00-0.679D+00 0.152D+01 Coeff: -0.108D-04 0.305D-04-0.653D-04 0.151D-03-0.281D-03-0.280D-02 Coeff: 0.266D-01-0.809D-01 0.220D+00-0.679D+00 0.152D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=3.52D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=4.71D-09 MaxDP=3.52D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.428036150462E-01 A.U. after 12 cycles Convg = 0.4705D-08 -V/T = 1.0009 KE=-4.958974185144D+01 PE=-1.690859317684D+02 EE= 9.892576173960D+01 Leave Link 502 at Thu May 7 12:13:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:13:48 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:13:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:13:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.12018591D-02 5.67588095D-02-1.12640399D-01 Cartesian Forces: Max 0.032980357 RMS 0.007424333 Leave Link 716 at Thu May 7 12:13:49 2009, MaxMem= 157286400 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: 0.042803615046 ONIOM: gridpoint 2 method: high system: model energy: -230.770437081364 ONIOM: gridpoint 3 method: low system: real energy: -0.023818134445 ONIOM: extrapolated energy = -230.837058830855 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.65389254D-02 3.21296209D-02-4.88991269D-02 ONIOM: Dipole moment (Debye): X= 0.1945 Y= 0.0817 Z= -0.1243 Tot= 0.2449 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:13:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.65389254D-02 3.21296209D-02-4.88991269D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001430836 0.000729636 0.000282208 2 1 -0.000241769 -0.001542724 -0.000702151 3 1 0.000142249 0.000003478 0.000329568 4 6 0.001040462 0.000271103 -0.000925842 5 1 -0.000014114 0.000217534 -0.000124589 6 1 0.000160005 0.000716213 -0.000017947 7 6 -0.002666010 -0.000815319 0.001504445 8 1 0.000151228 -0.000340881 0.000356562 9 1 -0.000126314 -0.000234033 0.000096396 10 6 0.002357818 -0.000641512 0.000958661 11 1 -0.001329268 0.000323272 -0.001298747 12 1 -0.000943491 0.001124035 -0.000442459 13 6 -0.000345590 -0.001894796 0.002611635 14 1 0.000316725 0.002463363 -0.001506767 15 1 0.000397001 0.000988175 -0.000981117 16 6 -0.001203635 -0.002059070 -0.000561979 17 1 0.000833115 0.000646394 0.000281351 18 1 -0.000394076 0.001055244 0.000244885 19 6 0.002236436 -0.000665991 0.003261004 20 1 -0.000597305 -0.000145422 0.000361499 21 1 -0.000269423 -0.000217103 0.000263676 22 6 0.000031651 0.001706749 -0.002533591 23 1 0.000545518 0.000105402 -0.000006620 24 1 -0.000199656 -0.000243270 -0.000065592 25 6 -0.001769803 -0.001103846 -0.000840148 26 1 -0.000550553 -0.000368705 0.000098049 27 1 0.000674174 0.000361202 0.000287383 28 6 0.000024839 -0.001503193 -0.001158066 29 1 0.000248227 0.000518416 0.000743884 30 1 0.000129911 0.000714112 -0.000761278 31 6 0.001264050 0.000044160 0.001037075 32 6 0.000869096 0.000676948 0.000207224 33 6 -0.000244015 -0.000295648 -0.001030098 34 6 -0.001229932 -0.001037075 0.000602797 35 1 0.000103253 -0.000305985 0.000223457 36 6 0.000566780 -0.000086055 -0.001013827 37 1 -0.000063075 -0.000020424 0.000169993 38 6 -0.001560086 0.000861845 0.000115696 39 1 0.000348781 -0.000136867 -0.000001594 40 1 -0.000124040 0.000130639 -0.000065035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261004 RMS 0.000967787 Leave Link 716 at Thu May 7 12:13:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003182843 RMS 0.000624140 Search for a local minimum. Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62414D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.99D-03 DEPred=-2.12D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 7.83D-01 DXNew= 5.0454D+00 2.3504D+00 Trust test= 9.40D-01 RLast= 7.83D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00243 0.00255 0.00325 0.00414 Eigenvalues --- 0.00591 0.00957 0.01105 0.01627 0.01643 Eigenvalues --- 0.01723 0.01883 0.01973 0.02043 0.02285 Eigenvalues --- 0.02344 0.02424 0.02445 0.02574 0.03183 Eigenvalues --- 0.03233 0.03500 0.03577 0.03750 0.04175 Eigenvalues --- 0.04473 0.04529 0.04598 0.04676 0.04767 Eigenvalues --- 0.04823 0.05068 0.05109 0.05321 0.05477 Eigenvalues --- 0.06241 0.06720 0.07196 0.07770 0.08247 Eigenvalues --- 0.08334 0.08656 0.08706 0.08847 0.09083 Eigenvalues --- 0.09641 0.10370 0.10444 0.10552 0.11068 Eigenvalues --- 0.12065 0.12166 0.12403 0.12544 0.13177 Eigenvalues --- 0.13520 0.14016 0.14749 0.15859 0.15892 Eigenvalues --- 0.15960 0.15974 0.17499 0.20858 0.21667 Eigenvalues --- 0.21936 0.22023 0.22410 0.22743 0.23317 Eigenvalues --- 0.24115 0.24234 0.24770 0.26741 0.27146 Eigenvalues --- 0.27743 0.28066 0.28384 0.29214 0.29898 Eigenvalues --- 0.30276 0.32376 0.33734 0.36554 0.37059 Eigenvalues --- 0.37110 0.37197 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37337 0.37715 Eigenvalues --- 0.38521 0.39961 0.41241 0.44194 0.44598 Eigenvalues --- 0.47076 0.48098 0.50842 0.607241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.38820110D-03 EMin= 6.65936933D-04 Quartic linear search produced a step of 0.31618. Iteration 1 RMS(Cart)= 0.06278697 RMS(Int)= 0.00213502 Iteration 2 RMS(Cart)= 0.00291692 RMS(Int)= 0.00021118 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00021115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11830 0.00166 0.00036 0.00300 0.00336 2.12166 R2 2.12356 -0.00001 0.00049 -0.00005 0.00044 2.12400 R3 2.88452 0.00034 -0.00052 -0.00080 -0.00139 2.88313 R4 2.78406 -0.00056 -0.00036 -0.00395 -0.00465 2.77941 R5 2.11977 0.00017 -0.00007 -0.00005 -0.00012 2.11965 R6 2.12271 -0.00031 0.00074 -0.00132 -0.00058 2.12213 R7 2.87678 -0.00244 0.00329 -0.00791 -0.00449 2.87229 R8 2.11930 0.00043 0.00148 0.00133 0.00281 2.12211 R9 2.12102 -0.00012 -0.00014 -0.00095 -0.00109 2.11993 R10 2.86614 0.00112 0.00102 0.00034 0.00167 2.86781 R11 2.12661 -0.00136 0.00285 -0.00303 -0.00019 2.12642 R12 2.11465 0.00149 -0.00082 0.00281 0.00199 2.11663 R13 2.87153 0.00040 -0.00210 0.00179 -0.00019 2.87134 R14 2.10913 0.00288 0.00048 0.00712 0.00760 2.11673 R15 2.12297 -0.00022 0.00051 0.00015 0.00066 2.12364 R16 2.88228 0.00012 -0.00251 0.00395 0.00177 2.88405 R17 2.11616 0.00085 0.00003 0.00220 0.00223 2.11838 R18 2.11333 0.00095 -0.00057 0.00221 0.00164 2.11497 R19 2.85810 0.00082 -0.00085 0.00366 0.00279 2.86089 R20 2.11390 0.00067 -0.00019 0.00156 0.00137 2.11527 R21 2.13321 -0.00018 0.00059 -0.00006 0.00053 2.13374 R22 2.86190 -0.00318 0.00063 -0.00750 -0.00656 2.85534 R23 2.13340 0.00004 0.00199 0.00050 0.00249 2.13589 R24 2.13036 -0.00027 -0.00093 -0.00062 -0.00156 2.12880 R25 2.87656 -0.00122 0.00032 -0.00235 -0.00180 2.87476 R26 2.13073 0.00017 -0.00046 0.00032 -0.00014 2.13058 R27 2.12938 0.00076 -0.00064 0.00199 0.00135 2.13073 R28 2.87165 -0.00098 0.00077 -0.00080 -0.00008 2.87157 R29 2.13239 0.00061 -0.00114 0.00127 0.00013 2.13252 R30 2.12883 0.00075 0.00079 0.00216 0.00295 2.13178 R31 2.77764 -0.00059 -0.00067 0.00141 0.00041 2.77805 R32 2.64762 -0.00008 0.00063 0.00109 0.00154 2.64916 R33 2.65536 0.00043 0.00010 0.00056 0.00070 2.65606 R34 2.63737 0.00137 -0.00067 0.00271 0.00172 2.63908 R35 2.03384 0.00029 0.00000 0.00036 0.00037 2.03421 R36 2.63093 -0.00012 0.00014 0.00040 0.00052 2.63146 R37 2.03327 0.00005 0.00019 0.00013 0.00032 2.03358 R38 2.64730 0.00111 -0.00262 0.00095 -0.00181 2.64549 R39 2.03285 0.00012 0.00017 0.00033 0.00050 2.03336 R40 2.65475 -0.00092 0.00056 0.00013 0.00062 2.65537 R41 2.03260 0.00019 -0.00003 0.00027 0.00023 2.03283 A1 1.87124 -0.00015 0.00155 -0.00014 0.00130 1.87254 A2 1.90286 0.00075 -0.00249 -0.00104 -0.00328 1.89958 A3 1.92070 0.00025 -0.00203 0.00181 -0.00021 1.92049 A4 1.89016 -0.00029 0.00353 0.00187 0.00569 1.89585 A5 1.92857 0.00013 -0.00077 -0.00392 -0.00416 1.92441 A6 1.94834 -0.00066 0.00033 0.00138 0.00075 1.94908 A7 1.89674 0.00033 -0.00104 0.00253 0.00181 1.89855 A8 1.86988 0.00033 0.00238 0.00514 0.00761 1.87749 A9 2.01229 -0.00038 -0.00804 -0.00621 -0.01488 1.99741 A10 1.87609 -0.00023 0.00048 -0.00299 -0.00264 1.87345 A11 1.90711 -0.00031 0.00277 -0.00007 0.00255 1.90966 A12 1.89704 0.00027 0.00398 0.00176 0.00621 1.90325 A13 1.90998 0.00030 0.00043 0.00251 0.00288 1.91287 A14 1.90059 0.00010 0.00261 -0.00025 0.00262 1.90321 A15 1.97062 -0.00097 -0.00032 -0.00611 -0.00686 1.96376 A16 1.87318 -0.00010 0.00087 0.00219 0.00298 1.87616 A17 1.90957 0.00037 -0.00374 0.00074 -0.00272 1.90685 A18 1.89735 0.00034 0.00028 0.00131 0.00157 1.89892 A19 1.90365 -0.00129 0.00110 -0.01064 -0.00943 1.89423 A20 1.90932 -0.00016 -0.00307 -0.00326 -0.00699 1.90234 A21 1.97089 0.00117 -0.00909 0.01202 0.00323 1.97413 A22 1.86856 -0.00001 0.00364 -0.00164 0.00208 1.87064 A23 1.89791 0.00079 0.01422 0.00459 0.01862 1.91653 A24 1.91069 -0.00056 -0.00557 -0.00175 -0.00755 1.90313 A25 1.91199 -0.00057 -0.00582 -0.00474 -0.01040 1.90160 A26 1.91182 -0.00001 0.00188 0.00668 0.00821 1.92003 A27 1.96665 0.00153 0.00763 0.00396 0.01161 1.97825 A28 1.86950 -0.00007 0.00059 -0.00541 -0.00475 1.86474 A29 1.90509 -0.00038 -0.00599 -0.00383 -0.00999 1.89510 A30 1.89622 -0.00058 0.00155 0.00288 0.00435 1.90057 A31 1.90478 -0.00054 -0.00059 -0.00084 -0.00168 1.90310 A32 1.93247 -0.00034 -0.00206 -0.00380 -0.00605 1.92643 A33 1.90842 0.00140 -0.00153 0.01202 0.01115 1.91958 A34 1.88026 -0.00003 0.00090 -0.00494 -0.00396 1.87630 A35 1.91524 -0.00033 0.00048 -0.00232 -0.00194 1.91330 A36 1.92240 -0.00019 0.00284 -0.00044 0.00211 1.92451 A37 1.89156 -0.00022 -0.00679 -0.00242 -0.00931 1.88225 A38 1.87038 0.00070 -0.00094 0.00246 0.00158 1.87196 A39 2.04925 -0.00050 0.00239 -0.00189 0.00053 2.04978 A40 1.85285 -0.00009 0.00315 0.00295 0.00608 1.85893 A41 1.94095 0.00055 0.00168 -0.00079 0.00089 1.94185 A42 1.84739 -0.00040 0.00094 0.00051 0.00139 1.84879 A43 1.82839 0.00051 0.00018 0.00326 0.00322 1.83162 A44 1.86008 0.00093 0.00209 0.00579 0.00796 1.86803 A45 2.19561 -0.00228 -0.00310 -0.01437 -0.01735 2.17826 A46 1.85599 -0.00045 0.00256 -0.00172 0.00082 1.85681 A47 1.84586 0.00089 -0.00048 0.00132 0.00083 1.84668 A48 1.85487 0.00054 -0.00029 0.00675 0.00639 1.86126 A49 1.84196 0.00049 0.00134 0.00643 0.00779 1.84975 A50 1.85946 -0.00023 0.00008 0.00012 0.00031 1.85978 A51 2.20224 -0.00023 -0.00294 -0.01002 -0.01328 2.18895 A52 1.84344 0.00005 0.00192 0.00201 0.00388 1.84732 A53 1.86049 0.00001 0.00054 0.00212 0.00289 1.86338 A54 1.82974 -0.00005 -0.00010 0.00098 0.00083 1.83056 A55 1.86064 -0.00008 -0.00127 0.00096 -0.00001 1.86063 A56 1.88092 -0.00103 -0.00039 -0.00233 -0.00259 1.87833 A57 2.08876 0.00136 -0.00262 -0.00362 -0.00700 2.08176 A58 1.85067 0.00019 0.00251 0.00070 0.00311 1.85377 A59 1.87963 -0.00028 0.00220 0.00382 0.00632 1.88595 A60 1.88998 -0.00023 0.00023 0.00095 0.00129 1.89126 A61 2.13473 0.00096 -0.00048 0.00007 -0.00097 2.13376 A62 2.06867 -0.00047 0.00083 0.00165 0.00245 2.07112 A63 2.07900 -0.00049 -0.00060 -0.00197 -0.00244 2.07655 A64 2.09281 -0.00020 0.00056 0.00113 0.00159 2.09440 A65 2.08969 0.00015 -0.00020 0.00005 -0.00011 2.08958 A66 2.09359 0.00007 -0.00065 -0.00062 -0.00126 2.09233 A67 2.09926 0.00080 -0.00066 0.00218 0.00144 2.10070 A68 2.09320 -0.00040 -0.00016 -0.00098 -0.00109 2.09211 A69 2.08801 -0.00039 0.00086 -0.00097 -0.00009 2.08792 A70 2.09966 0.00006 0.00035 0.00071 0.00103 2.10069 A71 2.08945 -0.00038 0.00035 -0.00226 -0.00193 2.08751 A72 2.09215 0.00032 -0.00049 0.00094 0.00044 2.09259 A73 2.09318 0.00004 0.00068 0.00076 0.00122 2.09440 A74 2.09330 -0.00002 -0.00068 -0.00159 -0.00219 2.09111 A75 2.09117 -0.00002 0.00026 0.00067 0.00104 2.09220 A76 2.10310 0.00093 -0.00200 -0.00121 -0.00397 2.09913 A77 2.09162 -0.00075 0.00360 0.00109 0.00505 2.09667 A78 2.08071 -0.00020 -0.00016 -0.00146 -0.00142 2.07929 D1 2.91075 -0.00018 -0.00977 -0.02161 -0.03131 2.87944 D2 0.88854 -0.00026 -0.01106 -0.02209 -0.03316 0.85538 D3 -1.22521 -0.00060 -0.01277 -0.02413 -0.03705 -1.26225 D4 0.88018 -0.00025 -0.01223 -0.02191 -0.03420 0.84598 D5 -1.14203 -0.00032 -0.01352 -0.02239 -0.03605 -1.17807 D6 3.02741 -0.00067 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-0.00043 -0.03403 -0.04472 -0.07886 2.45821 D25 0.98809 -0.00039 -0.01645 0.02206 0.00546 0.99356 D26 -1.05038 0.00044 -0.01972 0.03193 0.01213 -1.03825 D27 3.10028 0.00048 -0.00351 0.02833 0.02461 3.12489 D28 -1.14352 -0.00038 -0.01406 0.02248 0.00836 -1.13516 D29 3.10119 0.00045 -0.01733 0.03235 0.01503 3.11622 D30 0.96867 0.00048 -0.00112 0.02875 0.02750 0.99617 D31 3.09909 -0.00066 -0.01316 0.01869 0.00542 3.10451 D32 1.06062 0.00017 -0.01643 0.02856 0.01208 1.07270 D33 -1.07191 0.00021 -0.00022 0.02497 0.02456 -1.04734 D34 1.90234 0.00034 0.04937 0.09417 0.14338 2.04572 D35 -0.14350 0.00076 0.05095 0.09959 0.15045 0.00694 D36 -2.25645 0.00048 0.04283 0.08859 0.13100 -2.12545 D37 -2.26540 0.00002 0.05499 0.09176 0.14674 -2.11866 D38 1.97195 0.00044 0.05656 0.09717 0.15380 2.12575 D39 -0.14101 0.00016 0.04845 0.08618 0.13436 -0.00665 D40 -0.22942 0.00015 0.06429 0.09141 0.15554 -0.07388 D41 -2.27526 0.00057 0.06586 0.09682 0.16261 -2.11265 D42 1.89497 0.00029 0.05775 0.08583 0.14317 2.03814 D43 -2.74899 0.00025 -0.00010 -0.02059 -0.02063 -2.76961 D44 -0.68217 -0.00032 -0.00061 -0.02944 -0.03008 -0.71225 D45 1.43908 0.00014 0.00059 -0.02450 -0.02400 1.41508 D46 -0.62069 0.00028 -0.00656 -0.02668 -0.03325 -0.65394 D47 1.44613 -0.00029 -0.00707 -0.03553 -0.04270 1.40343 D48 -2.71581 0.00017 -0.00587 -0.03060 -0.03662 -2.75243 D49 1.41237 -0.00033 -0.00830 -0.03364 -0.04199 1.37038 D50 -2.80400 -0.00090 -0.00881 -0.04249 -0.05144 -2.85543 D51 -0.68275 -0.00044 -0.00760 -0.03756 -0.04536 -0.72811 D52 -0.88711 -0.00056 -0.01876 -0.04088 -0.05967 -0.94678 D53 1.10569 -0.00043 -0.01894 -0.03740 -0.05638 1.04931 D54 -3.10358 -0.00072 -0.01692 -0.03608 -0.05302 3.12659 D55 -2.97579 -0.00056 -0.01740 -0.04581 -0.06329 -3.03908 D56 -0.98300 -0.00042 -0.01757 -0.04233 -0.06000 -1.04299 D57 1.09092 -0.00071 -0.01555 -0.04101 -0.05664 1.03429 D58 1.24022 -0.00021 -0.02049 -0.03807 -0.05853 1.18169 D59 -3.05017 -0.00007 -0.02066 -0.03459 -0.05523 -3.10540 D60 -0.97625 -0.00036 -0.01864 -0.03327 -0.05188 -1.02813 D61 -2.83916 -0.00042 0.02277 0.01560 0.03826 -2.80091 D62 -0.87644 -0.00032 0.02655 0.01744 0.04388 -0.83257 D63 1.30718 -0.00049 0.02571 0.02143 0.04699 1.35418 D64 1.25176 -0.00019 0.02877 0.02135 0.05009 1.30185 D65 -3.06871 -0.00009 0.03255 0.02319 0.05571 -3.01300 D66 -0.88509 -0.00025 0.03171 0.02718 0.05883 -0.82625 D67 -0.75304 -0.00013 0.02374 0.01798 0.04168 -0.71136 D68 1.20968 -0.00003 0.02752 0.01981 0.04730 1.25698 D69 -2.88988 -0.00020 0.02668 0.02380 0.05042 -2.83946 D70 2.29649 -0.00036 -0.01329 -0.05889 -0.07232 2.22417 D71 -2.03246 -0.00019 -0.01053 -0.05380 -0.06442 -2.09688 D72 0.11841 -0.00070 -0.01307 -0.06057 -0.07378 0.04463 D73 0.16721 -0.00024 -0.01059 -0.05375 -0.06445 0.10276 D74 2.12144 -0.00007 -0.00783 -0.04866 -0.05654 2.06490 D75 -2.01087 -0.00058 -0.01037 -0.05542 -0.06590 -2.07677 D76 -1.80089 -0.00035 -0.01315 -0.05527 -0.06850 -1.86939 D77 0.15334 -0.00019 -0.01038 -0.05018 -0.06059 0.09275 D78 2.30421 -0.00070 -0.01292 -0.05694 -0.06995 2.23426 D79 2.68708 0.00097 0.01478 0.07077 0.08546 2.77254 D80 -1.61568 0.00067 0.01687 0.07095 0.08782 -1.52786 D81 0.55176 0.00046 0.01478 0.06735 0.08191 0.63367 D82 0.51675 0.00043 0.01470 0.06738 0.08204 0.59879 D83 2.49718 0.00013 0.01679 0.06756 0.08440 2.58158 D84 -1.61857 -0.00008 0.01470 0.06396 0.07849 -1.54008 D85 -1.43266 0.00039 0.01237 0.06386 0.07616 -1.35649 D86 0.54777 0.00009 0.01446 0.06404 0.07853 0.62629 D87 2.71520 -0.00012 0.01238 0.06043 0.07261 2.78782 D88 0.58683 0.00057 -0.01803 -0.00513 -0.02311 0.56372 D89 -2.51169 0.00063 -0.00415 0.00187 -0.00199 -2.51368 D90 -1.53914 -0.00006 -0.01631 -0.00712 -0.02345 -1.56260 D91 1.64552 0.00000 -0.00242 -0.00013 -0.00234 1.64318 D92 2.74991 -0.00002 -0.02044 -0.01034 -0.03096 2.71894 D93 -0.34861 0.00004 -0.00655 -0.00334 -0.00985 -0.35846 D94 -2.91126 -0.00010 0.01475 -0.00316 0.01195 -2.89931 D95 0.10260 0.00008 0.01195 0.00173 0.01385 0.11645 D96 0.18701 -0.00015 0.00078 -0.01011 -0.00911 0.17790 D97 -3.08231 0.00003 -0.00201 -0.00522 -0.00721 -3.08952 D98 2.95384 -0.00002 -0.01201 -0.00098 -0.01343 2.94041 D99 -0.10844 -0.00009 -0.01269 -0.00430 -0.01720 -0.12564 D100 -0.14608 -0.00001 0.00143 0.00574 0.00695 -0.13913 D101 3.07482 -0.00008 0.00074 0.00242 0.00318 3.07800 D102 -0.05486 0.00009 -0.00292 0.00831 0.00539 -0.04947 D103 3.01993 -0.00005 0.00049 -0.00238 -0.00210 3.01784 D104 -3.06843 -0.00009 -0.00015 0.00336 0.00340 -3.06503 D105 0.00636 -0.00024 0.00327 -0.00733 -0.00409 0.00227 D106 -0.02757 -0.00001 -0.00126 0.00022 -0.00103 -0.02859 D107 -3.05604 0.00004 -0.00386 0.00184 -0.00178 -3.05782 D108 3.03496 0.00006 -0.00063 0.00353 0.00269 3.03764 D109 0.00648 0.00011 -0.00322 0.00515 0.00193 0.00841 D110 2.88881 -0.00035 0.01425 -0.01592 -0.00215 2.88665 D111 -0.11909 -0.00009 0.00297 -0.00238 0.00038 -0.11871 D112 -0.18588 -0.00018 0.01079 -0.00509 0.00545 -0.18043 D113 3.08941 0.00008 -0.00049 0.00845 0.00798 3.09739 D114 -2.84871 0.00015 -0.01148 0.01171 0.00068 -2.84804 D115 0.16008 0.00002 -0.00082 -0.00192 -0.00255 0.15752 D116 0.17990 0.00010 -0.00896 0.00994 0.00123 0.18112 D117 -3.09450 -0.00003 0.00170 -0.00369 -0.00201 -3.09650 Item Value Threshold Converged? Maximum Force 0.003183 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.319688 0.001800 NO RMS Displacement 0.062606 0.001200 NO Predicted change in Energy=-1.045396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:13:50 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.350661 1.288978 1.607874 2 1 0 -0.271188 0.219702 1.274904 3 1 0 -1.392394 1.439504 2.002146 4 6 0 -0.151348 2.197625 0.398596 5 1 0 -0.497477 3.231344 0.662716 6 1 0 -0.818584 1.820765 -0.422296 7 6 0 1.278539 2.258928 -0.113173 8 1 0 1.832347 1.335190 0.204753 9 1 0 1.265537 2.275100 -1.234801 10 6 0 2.022029 3.484514 0.385032 11 1 0 1.998534 3.484279 1.510041 12 1 0 1.480598 4.403448 0.043009 13 6 0 3.460627 3.547390 -0.099944 14 1 0 3.589442 4.457810 -0.739648 15 1 0 3.686703 2.658526 -0.749321 16 6 0 4.479584 3.602294 1.034917 17 1 0 5.439553 4.029349 0.644115 18 1 0 4.118144 4.277775 1.850813 19 6 0 4.725752 2.210361 1.577017 20 1 0 3.735143 1.771714 1.858499 21 1 0 5.123350 1.584691 0.725323 22 6 0 5.727155 2.067183 2.699406 23 1 0 6.021512 0.975963 2.689950 24 1 0 6.645147 2.646617 2.398443 25 6 0 5.453681 2.410009 4.156082 26 1 0 5.741435 1.495576 4.749520 27 1 0 6.195621 3.209138 4.442866 28 6 0 4.124838 2.893355 4.712535 29 1 0 4.141250 2.677390 5.820037 30 1 0 4.100382 4.016596 4.610985 31 6 0 2.874621 2.351189 4.161034 32 6 0 2.776629 1.038234 3.679576 33 6 0 1.763436 3.203933 4.044429 34 6 0 1.675981 0.657398 2.908945 35 1 0 3.603223 0.360341 3.805902 36 6 0 0.645423 2.807448 3.315100 37 1 0 1.802504 4.195205 4.461442 38 6 0 0.637528 1.563228 2.662159 39 1 0 1.660966 -0.314445 2.447336 40 1 0 -0.167817 3.495739 3.166466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122737 0.000000 3 H 1.123973 1.809392 0.000000 4 C 1.525686 2.166670 2.164790 0.000000 5 H 2.165101 3.081554 2.409490 1.121669 0.000000 6 H 2.150196 2.396568 2.520424 1.122983 1.808341 7 C 2.560683 2.913221 3.504271 1.519949 2.168371 8 H 2.595459 2.610440 3.693298 2.171731 3.038620 9 H 3.415455 3.589542 4.270907 2.163689 2.761014 10 C 3.456208 4.087752 4.295976 2.525834 2.547374 11 H 3.216774 3.983013 3.990196 2.740946 2.648019 12 H 3.937288 4.700006 4.569165 2.766830 2.381312 13 C 4.747945 5.185572 5.693309 3.888029 4.043281 14 H 5.574654 6.076550 6.437880 4.516365 4.491520 15 H 4.871585 5.070528 5.903711 4.032466 4.453014 16 C 5.386184 5.836896 6.331928 4.880936 5.004725 17 H 6.478043 6.893756 7.431490 5.888435 5.990449 18 H 5.381649 6.005486 6.200380 4.966339 4.879605 19 C 5.159444 5.387338 6.181154 5.017464 5.400044 20 H 4.121849 4.335898 5.140295 4.173432 4.634165 21 H 5.552580 5.591626 6.641256 5.320234 5.857396 22 C 6.223897 6.436032 7.181095 6.314075 6.652024 23 H 6.470970 6.494025 7.460156 6.696787 7.189829 24 H 7.170042 7.415386 8.137335 7.098826 7.373719 25 C 6.437426 6.772943 7.242241 6.751308 6.949423 26 H 6.857570 7.060627 7.644784 7.358554 7.657603 27 H 7.387692 7.796943 8.164967 7.593635 7.686845 28 C 5.678295 6.187954 6.316624 6.113909 6.154760 29 H 6.312469 6.794709 6.835925 6.931710 6.958636 30 H 6.022488 6.682550 6.604395 6.255405 6.111117 31 C 4.248454 4.771698 4.868201 4.830736 4.938010 32 C 3.759622 3.967572 4.511711 4.547754 4.962957 33 C 3.751434 4.551439 4.152516 4.239240 4.067980 34 C 2.489771 2.579367 3.293766 3.466019 4.049033 35 H 4.618105 4.629988 5.419808 5.392788 5.910839 36 C 2.492500 3.420381 2.783490 3.084271 2.919083 37 H 4.607073 5.500804 4.883584 4.930982 4.544145 38 C 1.470798 2.134316 2.138108 2.479618 2.840531 39 H 2.705976 2.322311 3.549301 3.713801 4.518448 40 H 2.707847 3.784325 2.661454 3.057201 2.539162 6 7 8 9 10 6 H 0.000000 7 C 2.164594 0.000000 8 H 2.767021 1.122974 0.000000 9 H 2.282574 1.121820 1.810254 0.000000 10 C 3.389531 1.517579 2.165195 2.158431 0.000000 11 H 3.799652 2.157476 2.519916 3.087646 1.125254 12 H 3.488982 2.159673 3.092587 2.491770 1.120075 13 C 4.625666 2.534130 2.763687 2.779396 1.519447 14 H 5.146398 3.250820 3.705406 3.226443 2.160786 15 H 4.594170 2.522621 2.469841 2.498951 2.177189 16 C 5.776495 3.656423 3.582848 4.152489 2.544759 17 H 6.721558 4.584965 4.523656 4.902053 3.470365 18 H 5.964495 3.999542 4.073474 4.655007 2.677960 19 C 5.906665 3.839580 3.319763 4.459103 3.217827 20 H 5.093217 3.187439 2.558527 3.990095 2.835409 21 H 6.056347 3.992523 3.341250 4.381949 3.652851 22 C 7.256200 5.266644 4.682802 5.952080 4.592723 23 H 7.562187 5.656791 4.884092 6.301645 5.253697 24 H 8.021588 5.937928 5.449326 6.502207 5.111664 25 C 7.787815 5.973371 5.466470 6.827911 5.210720 26 H 8.359861 6.644240 5.996799 7.513550 6.069482 27 H 8.648494 6.770382 6.364860 7.577206 5.827582 28 C 7.207938 5.638384 5.291833 6.627870 4.847531 29 H 8.018758 6.601000 6.218034 7.629044 5.889127 30 H 7.372369 5.776665 5.634607 6.726245 4.739339 31 C 5.909994 4.563423 4.215536 5.631162 4.033550 32 C 5.510287 4.256678 3.613066 5.288132 4.172256 33 C 5.341499 4.291132 4.270838 5.383392 3.679236 34 C 4.321279 3.443262 2.792223 4.467221 3.805584 35 H 6.289903 4.936389 4.129723 5.877055 4.895200 36 C 4.133400 3.529131 3.640136 4.622720 3.307380 37 H 6.029839 4.995078 5.128349 6.035091 4.143716 38 C 3.420592 2.932125 2.741976 4.010917 3.285344 39 H 4.352250 3.650302 2.789238 4.518877 4.337690 40 H 4.013509 3.791792 4.176167 4.787026 3.540046 11 12 13 14 15 11 H 0.000000 12 H 1.807017 0.000000 13 C 2.175718 2.161894 0.000000 14 H 2.922303 2.250052 1.120125 0.000000 15 H 2.938792 2.922232 1.123779 1.801937 0.000000 16 C 2.528889 3.258780 1.526171 2.161792 2.168609 17 H 3.589922 4.021766 2.168422 2.349742 2.625509 18 H 2.288778 3.200093 2.184318 2.649987 3.093348 19 C 3.010826 4.206404 2.490058 3.421866 2.586952 20 H 2.463760 3.912160 2.657796 3.739880 2.754905 21 H 3.740146 4.656242 2.701463 3.571250 2.321993 22 C 4.162375 5.527008 3.894165 4.702341 4.050536 23 H 4.885507 6.274858 4.577541 5.458971 4.484521 24 H 4.804367 5.941977 4.146625 4.739765 4.319832 25 C 4.482592 6.056117 4.835251 5.624682 5.219860 26 H 5.334649 6.982958 5.738408 6.598248 5.984281 27 H 5.127641 6.558700 5.313354 5.933784 5.792809 28 C 3.889259 5.574662 4.901928 5.697410 5.484430 29 H 4.880407 6.590326 6.022153 6.819374 6.585092 30 H 3.783779 5.280087 4.777268 5.393052 5.545120 31 C 3.013169 4.807618 4.464329 5.381961 4.986533 32 C 3.360870 5.121423 4.587863 5.646566 4.802989 33 C 2.560662 4.186907 4.491575 5.271992 5.193887 34 C 3.170525 4.720663 4.537668 5.605060 4.629301 35 H 4.195831 5.917061 5.043139 6.119761 5.102811 36 C 2.355260 3.735145 4.487250 5.275598 5.078492 37 H 3.042139 4.435035 4.896455 5.505765 5.750098 38 C 2.621097 3.954435 4.419954 5.353942 4.704820 39 H 3.927185 5.298287 4.963989 6.053950 4.812565 40 H 2.727078 3.646531 4.882387 5.504572 5.558025 16 17 18 19 20 16 C 0.000000 17 H 1.121001 0.000000 18 H 1.119196 1.806643 0.000000 19 C 1.513918 2.165302 2.172177 0.000000 20 H 2.140911 3.078417 2.535170 1.119352 0.000000 21 H 2.140329 2.466360 3.087049 1.129128 1.801717 22 C 2.585251 2.856052 2.862821 1.510981 2.182324 23 H 3.466163 3.721194 3.902425 2.107451 2.559690 24 H 2.731700 2.538321 3.057175 2.132870 3.086279 25 C 3.480241 3.867347 3.253686 2.687250 2.939333 26 H 4.452954 4.833786 4.333383 3.406950 3.529797 27 H 3.835813 3.959153 3.489503 3.372115 3.846959 28 C 3.762089 4.423913 3.179012 3.264821 3.091192 29 H 4.885416 5.504867 4.279779 4.308478 4.083988 30 H 3.619903 4.186837 2.772558 3.585880 3.570585 31 C 3.730117 4.665171 3.255027 3.181770 2.525462 32 C 4.058162 5.025132 3.954575 3.097373 2.184735 33 C 4.073489 5.075163 3.392600 3.981284 3.273709 34 C 4.477118 5.537507 4.493432 3.672442 2.566182 35 H 4.353921 5.179829 4.408379 3.106537 2.408684 36 C 4.531204 5.622356 4.045465 4.475102 3.569426 37 H 4.388549 5.275189 3.490614 4.561237 4.047679 38 C 4.644039 5.763132 4.487954 4.279005 3.206954 39 H 5.027960 6.033065 5.242333 4.065097 3.000167 40 H 5.114019 6.171676 4.551042 5.303354 4.462750 21 22 23 24 25 21 H 0.000000 22 C 2.119996 0.000000 23 H 2.244327 1.130264 0.000000 24 H 2.498576 1.126513 1.806926 0.000000 25 C 3.544062 1.521257 2.128018 2.136555 0.000000 26 H 4.072362 2.128358 2.142491 2.769323 1.127457 27 H 4.196274 2.136159 2.844309 2.167526 1.127532 28 C 4.313640 2.702345 3.371144 3.430431 1.519568 29 H 5.302323 3.553279 4.028360 4.240018 2.136052 30 H 4.696701 3.178166 4.077568 3.639782 2.149298 31 C 4.177130 3.217758 3.736074 4.172633 2.579735 32 C 3.812260 3.274916 3.393008 4.381053 3.045559 33 C 4.992738 4.337321 4.992962 5.181792 3.776333 34 C 4.184786 4.294579 4.362692 5.376822 4.347184 35 H 3.646887 2.940872 2.733580 4.057252 2.783515 36 C 5.315442 5.172144 5.713797 6.071476 4.897403 37 H 5.639272 4.799597 5.594794 5.486827 4.075691 38 C 4.886143 5.114651 5.415988 6.110217 5.113137 39 H 4.308150 4.719066 4.553940 5.797615 4.972640 40 H 6.132515 6.083552 6.699561 6.908498 5.810282 26 27 28 29 30 26 H 0.000000 27 H 1.799060 0.000000 28 C 2.137415 2.112009 0.000000 29 H 2.259046 2.529782 1.128482 0.000000 30 H 3.011278 2.251728 1.128088 1.804703 0.000000 31 C 3.049100 3.441590 1.470082 2.112593 2.116253 32 C 3.184968 4.121279 2.515183 3.021688 3.389762 33 C 4.386355 4.450061 2.473670 3.013972 2.538252 34 C 4.540724 5.412156 3.774830 4.316523 4.478713 35 H 2.598293 3.904087 2.740479 3.116879 3.776709 36 C 5.454165 5.677844 3.750538 4.302608 3.883053 37 H 4.783948 4.502460 2.674153 3.101495 2.309655 38 C 5.514664 6.064019 4.258475 4.846609 4.669935 39 H 5.022595 6.079545 4.635922 5.145678 5.421259 40 H 6.436301 6.496512 4.602182 5.126323 4.536016 31 32 33 34 35 31 C 0.000000 32 C 1.401875 0.000000 33 C 1.405525 2.418662 0.000000 34 C 2.423508 1.396543 2.789589 0.000000 35 H 2.149525 1.076456 3.395251 2.146401 0.000000 36 C 2.427571 2.793743 1.392506 2.418621 3.870117 37 H 2.154083 3.395098 1.076125 3.865530 4.287015 38 C 2.805725 2.426212 2.422860 1.399934 3.398593 39 H 3.393424 2.143096 3.865254 1.076006 2.464427 40 H 3.399351 3.869415 2.141426 3.394420 4.945740 36 37 38 39 40 36 C 0.000000 37 H 2.139814 0.000000 38 C 1.405161 3.394390 0.000000 39 H 3.395668 4.941011 2.149240 0.000000 40 H 1.075730 2.459345 2.153487 4.287085 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): 0.7480807 0.4717309 0.3510955 Leave Link 202 at Thu May 7 12:13:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:13:50 2009, MaxMem= 157286400 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= 561.022581128 ECS= 6.581899246 EG= 0.708038001 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.312518375 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 655.7523698832 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:13:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:13:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:13:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:13:51 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.651288286587715E-02 DIIS: error= 9.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.651288286587715E-02 IErMin= 1 ErrMin= 9.94D-03 ErrMax= 9.94D-03 EMaxC= 1.00D-01 BMatC= 3.95D-03 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-03 MaxDP=2.51D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.215471715390549E-01 Delta-E= -0.015034288673 Rises=F Damp=F DIIS: error= 4.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.215471715390549E-01 IErMin= 2 ErrMin= 4.36D-03 ErrMax= 4.36D-03 EMaxC= 1.00D-01 BMatC= 6.75D-04 BMatP= 3.95D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-02 Coeff-Com: -0.632D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.605D+00 0.160D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.89D-04 MaxDP=1.82D-02 DE=-1.50D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.250589661152389E-01 Delta-E= -0.003511794576 Rises=F Damp=F DIIS: error= 4.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.250589661152389E-01 IErMin= 3 ErrMin= 4.84D-04 ErrMax= 4.84D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 6.75D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.84D-03 Coeff-Com: 0.193D+00-0.592D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.192D+00-0.589D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=2.64D-03 DE=-3.51D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.251281795538034E-01 Delta-E= -0.000069213439 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.251281795538034E-01 IErMin= 4 ErrMin= 4.34D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-01 0.238D+00-0.624D+00 0.146D+01 Coeff: -0.760D-01 0.238D+00-0.624D+00 0.146D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=1.88D-04 DE=-6.92D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.251296908157883E-01 Delta-E= -0.000001511262 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.251296908157883E-01 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 2.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-01-0.646D-01 0.175D+00-0.556D+00 0.142D+01 Coeff: 0.206D-01-0.646D-01 0.175D+00-0.556D+00 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=5.32D-05 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.251297673438557E-01 Delta-E= -0.000000076528 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.251297673438557E-01 IErMin= 6 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 4.54D-10 BMatP= 1.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.113D-01-0.308D-01 0.114D+00-0.438D+00 0.135D+01 Coeff: -0.358D-02 0.113D-01-0.308D-01 0.114D+00-0.438D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.87D-07 MaxDP=1.18D-05 DE=-7.65D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.251297703457567E-01 Delta-E= -0.000000003002 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.251297703457567E-01 IErMin= 7 ErrMin= 6.26D-07 ErrMax= 6.26D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 4.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-04 0.170D-03-0.342D-03-0.265D-02 0.409D-01-0.320D+00 Coeff-Com: 0.128D+01 Coeff: -0.558D-04 0.170D-03-0.342D-03-0.265D-02 0.409D-01-0.320D+00 Coeff: 0.128D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=4.87D-06 DE=-3.00D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.251297706176956E-01 Delta-E= -0.000000000272 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.251297706176956E-01 IErMin= 8 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 6.81D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-03-0.114D-02 0.306D-02-0.922D-02 0.199D-01 0.399D-01 Coeff-Com: -0.698D+00 0.165D+01 Coeff: 0.365D-03-0.114D-02 0.306D-02-0.922D-02 0.199D-01 0.399D-01 Coeff: -0.698D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=3.91D-06 DE=-2.72D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.251297707101230E-01 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.251297707101230E-01 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 6.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.439D-03-0.117D-02 0.408D-02-0.140D-01 0.327D-01 Coeff-Com: 0.826D-01-0.754D+00 0.165D+01 Coeff: -0.140D-03 0.439D-03-0.117D-02 0.408D-02-0.140D-01 0.327D-01 Coeff: 0.826D-01-0.754D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=2.41D-06 DE=-9.24D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.251297707346794E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 5.76D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.251297707346794E-01 IErMin=10 ErrMin= 5.76D-08 ErrMax= 5.76D-08 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 1.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.417D-04 0.116D-03-0.294D-03 0.556D-03 0.939D-03 Coeff-Com: 0.815D-02 0.336D-01-0.503D+00 0.146D+01 Coeff: 0.132D-04-0.417D-04 0.116D-03-0.294D-03 0.556D-03 0.939D-03 Coeff: 0.815D-02 0.336D-01-0.503D+00 0.146D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=9.86D-07 DE=-2.46D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.251297707387721E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.251297707387721E-01 IErMin=11 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 3.18D-14 BMatP= 3.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-05-0.684D-05 0.169D-04-0.606D-04 0.302D-03-0.178D-02 Coeff-Com: 0.301D-02 0.251D-01-0.634D-01-0.179D+00 0.122D+01 Coeff: 0.218D-05-0.684D-05 0.169D-04-0.606D-04 0.302D-03-0.178D-02 Coeff: 0.301D-02 0.251D-01-0.634D-01-0.179D+00 0.122D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.16D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.251297707368394E-01 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.02D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.251297707387721E-01 IErMin=12 ErrMin= 2.02D-09 ErrMax= 2.02D-09 EMaxC= 1.00D-01 BMatC= 1.79D-15 BMatP= 3.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-06-0.855D-06 0.235D-05-0.539D-05 0.318D-05 0.807D-04 Coeff-Com: -0.159D-03-0.388D-02 0.142D-01 0.962D-02-0.262D+00 0.124D+01 Coeff: 0.279D-06-0.855D-06 0.235D-05-0.539D-05 0.318D-05 0.807D-04 Coeff: -0.159D-03-0.388D-02 0.142D-01 0.962D-02-0.262D+00 0.124D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.79D-09 MaxDP=2.47D-08 DE= 1.93D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=1.79D-09 MaxDP=2.47D-08 DE= 1.93D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.251297707368E-01 A.U. after 13 cycles Convg = 0.1790D-08 -V/T = 0.9998 KE=-1.437135449105D+02 PE=-1.108384718667D+03 EE= 5.963207639240D+02 Leave Link 502 at Thu May 7 12:13:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:13:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:13:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:13:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.36959272D-02 3.97483783D-02-6.98979736D-02 Cartesian Forces: Max 0.017143923 RMS 0.005300279 Leave Link 716 at Thu May 7 12:13:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:13:52 2009, MaxMem= 157286400 cpu: 0.2 (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 203.2772733262 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:13:52 2009, MaxMem= 157286400 cpu: 0.3 (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 5.877D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:13:53 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:13:53 2009, MaxMem= 157286400 cpu: 0.2 (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= -231.080959105819 Leave Link 401 at Thu May 7 12:13:54 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:14:00 2009, MaxMem= 157286400 cpu: 5.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000243 CU -0.000121 UV -0.000233 TOTAL -230.770034 ITN= 1 MaxIt= 64 E= -230.7694369406 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7702198802 DE=-7.83D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7703269354 DE=-1.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7703483475 DE=-2.14D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7703536815 DE=-5.33D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7703551858 DE=-1.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7703556494 DE=-4.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7703558048 DE=-1.55D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7703558620 DE=-5.72D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7703558854 DE=-2.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7703558960 DE=-1.06D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7703559013 DE=-5.32D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7703559042 ( 1) 0.9375759 ( 3)-0.1552331 ( 69)-0.1487275 ( 28) 0.1388140 ( 24)-0.1168004 ( 21)-0.1124700 ( 64)-0.1121498 ( 101)-0.0421496 ( 29)-0.0414251 ( 60)-0.0394943 ( 110) 0.0340052 ( 31)-0.0339610 ( 26) 0.0336777 ( 14)-0.0330118 ( 11)-0.0328992 ( 40)-0.0325509 ( 78)-0.0317141 ( 105) 0.0267174 ( 154)-0.0261216 ( 98) 0.0145325 ( 171) 0.0143688 ( 57)-0.0131230 ( 74)-0.0129222 ( 150)-0.0125586 ( 32) 0.0108067 ( 93)-0.0106051 ( 112) 0.0105623 ( 157) 0.0104965 ( 126) 0.0103795 ( 116) 0.0102065 ( 153) 0.0099259 ( 135) 0.0094075 ( 158) 0.0089180 ( 67) 0.0076495 ( 114) 0.0073164 ( 146) 0.0071575 ( 55) 0.0068267 ( 122)-0.0067811 ( 66)-0.0066918 ( 84)-0.0060820 ( 51) 0.0060319 ( 139)-0.0056087 ( 61)-0.0055902 ( 175)-0.0049550 ( 70) 0.0041147 ( 108) 0.0040625 ( 113) 0.0039521 ( 119) 0.0037322 ( 23) 0.0032854 ( 96) 0.0032203 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195827D+01 2 -0.506016D-06 0.189753D+01 3 0.129244D-06 0.349103D-07 0.189349D+01 4 0.199819D-06 -0.875158D-06 0.470485D-06 0.107842D+00 5 0.212862D-06 0.919656D-07 0.359356D-06 -0.111615D-06 0.391562D-01 6 -0.652857D-07 -0.654217D-07 0.465471D-06 0.389253D-07 -0.687320D-06 6 6 0.103707D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:14:38 2009, MaxMem= 157286400 cpu: 37.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:14:38 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433832 TIMES. Leave Link 702 at Thu May 7 12:14:41 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876458 KCalc= 0 KAssym= 607351 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:14:49 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.80112223D-02 5.01699413D-02-1.02116096D-01 Cartesian Forces: Max 0.019071451 RMS 0.003263499 Leave Link 716 at Thu May 7 12:14:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:14:50 2009, MaxMem= 157286400 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= 85.960376830 ECS= 2.333977909 EG= 0.203109298 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.497464038 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 119.7818858723 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:14:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:14:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:14:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:14:51 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.441929045422427E-01 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.441929045422427E-01 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.08D-03 MaxDP=5.17D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.432282547696730E-01 Delta-E= -0.000964649773 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.432282547696730E-01 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 4.55D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.733D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.726D+00 0.173D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=9.13D-04 MaxDP=4.37D-03 DE=-9.65D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.429385349264635E-01 Delta-E= -0.000289719843 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.429385349264635E-01 IErMin= 3 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 4.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: 0.270D+00-0.736D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.735D+00 0.147D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=7.21D-04 DE=-2.90D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.429313680759407E-01 Delta-E= -0.000007166851 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.429313680759407E-01 IErMin= 4 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 2.60D-08 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D+00 0.304D+00-0.669D+00 0.148D+01 Coeff: -0.110D+00 0.304D+00-0.669D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.03D-05 MaxDP=9.39D-05 DE=-7.17D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.429312163077213E-01 Delta-E= -0.000000151768 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.429312163077213E-01 IErMin= 5 ErrMin= 4.77D-06 ErrMax= 4.77D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-01-0.992D-01 0.219D+00-0.580D+00 0.142D+01 Coeff: 0.359D-01-0.992D-01 0.219D+00-0.580D+00 0.142D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.97D-06 MaxDP=2.65D-05 DE=-1.52D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.429312076906285E-01 Delta-E= -0.000000008617 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.429312076906285E-01 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-01 0.507D-01-0.112D+00 0.311D+00-0.937D+00 0.171D+01 Coeff: -0.183D-01 0.507D-01-0.112D+00 0.311D+00-0.937D+00 0.171D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=1.54D-05 DE=-8.62D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.429312059283120E-01 Delta-E= -0.000000001762 Rises=F Damp=F DIIS: error= 8.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.429312059283120E-01 IErMin= 7 ErrMin= 8.15D-07 ErrMax= 8.15D-07 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-02-0.150D-01 0.336D-01-0.994D-01 0.360D+00-0.114D+01 Coeff-Com: 0.185D+01 Coeff: 0.544D-02-0.150D-01 0.336D-01-0.994D-01 0.360D+00-0.114D+01 Coeff: 0.185D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.11D-05 DE=-1.76D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.429312054741757E-01 Delta-E= -0.000000000454 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.429312054741757E-01 IErMin= 8 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 2.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-03-0.172D-02 0.371D-02-0.698D-02-0.736D-02 0.227D+00 Coeff-Com: -0.825D+00 0.161D+01 Coeff: 0.622D-03-0.172D-02 0.371D-02-0.698D-02-0.736D-02 0.227D+00 Coeff: -0.825D+00 0.161D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.65D-07 MaxDP=4.01D-06 DE=-4.54D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.429312054322821E-01 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.429312054322821E-01 IErMin= 9 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 1.53D-13 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-03 0.127D-02-0.280D-02 0.673D-02-0.122D-01-0.310D-01 Coeff-Com: 0.211D+00-0.604D+00 0.143D+01 Coeff: -0.457D-03 0.127D-02-0.280D-02 0.673D-02-0.122D-01-0.310D-01 Coeff: 0.211D+00-0.604D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=8.00D-08 MaxDP=5.26D-07 DE=-4.19D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.429312054309463E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.429312054309463E-01 IErMin=10 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 1.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.436D-03 0.967D-03-0.230D-02 0.396D-02 0.119D-01 Coeff-Com: -0.758D-01 0.222D+00-0.675D+00 0.151D+01 Coeff: 0.157D-03-0.436D-03 0.967D-03-0.230D-02 0.396D-02 0.119D-01 Coeff: -0.758D-01 0.222D+00-0.675D+00 0.151D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.28D-07 DE=-1.34D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.429312054308610E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.80D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.429312054308610E-01 IErMin=11 ErrMin= 3.80D-09 ErrMax= 3.80D-09 EMaxC= 1.00D-01 BMatC= 1.04D-15 BMatP= 1.23D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-04 0.127D-03-0.282D-03 0.658D-03-0.100D-02-0.429D-02 Coeff-Com: 0.245D-01-0.717D-01 0.238D+00-0.756D+00 0.157D+01 Coeff: -0.456D-04 0.127D-03-0.282D-03 0.658D-03-0.100D-02-0.429D-02 Coeff: 0.245D-01-0.717D-01 0.238D+00-0.756D+00 0.157D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=5.52D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.79D-09 MaxDP=5.52D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.429312054309E-01 A.U. after 12 cycles Convg = 0.6788D-08 -V/T = 1.0009 KE=-4.958888703974D+01 PE=-1.690664333787D+02 EE= 9.891636575153D+01 Leave Link 502 at Thu May 7 12:14:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:14:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:14:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:14:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.59837114D-02 5.56851607D-02-1.18181117D-01 Cartesian Forces: Max 0.033360298 RMS 0.007536232 Leave Link 716 at Thu May 7 12:14:51 2009, MaxMem= 157286400 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: 0.042931205431 ONIOM: gridpoint 2 method: high system: model energy: -230.770355904177 ONIOM: gridpoint 3 method: low system: real energy: -0.025129770737 ONIOM: extrapolated energy = -230.838416880345 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 7.57234381D-02 3.42331589D-02-5.38329519D-02 ONIOM: Dipole moment (Debye): X= 0.1925 Y= 0.0870 Z= -0.1368 Tot= 0.2517 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:14:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.57234381D-02 3.42331589D-02-5.38329519D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669186 -0.000509537 -0.000276320 2 1 -0.000566695 -0.000713915 -0.000243752 3 1 0.000017606 -0.000090991 -0.000289779 4 6 0.000053259 0.000035760 -0.000099341 5 1 -0.000263368 0.000251960 -0.000009104 6 1 0.000161594 0.000415026 0.000247183 7 6 -0.000390275 -0.000449957 0.000158041 8 1 -0.000083523 0.000243933 -0.000260813 9 1 0.000126479 -0.000398620 -0.000143070 10 6 0.001875861 -0.000831369 0.000264937 11 1 0.000450485 0.000965886 -0.001692884 12 1 -0.000925733 0.000966343 -0.000056747 13 6 0.001205298 -0.000706255 0.002626094 14 1 0.000393384 0.000930317 -0.000368263 15 1 -0.000166684 0.001018889 0.000216370 16 6 -0.001029012 -0.002029882 -0.000934575 17 1 0.000271317 0.000249861 0.000182417 18 1 -0.000212660 0.000314832 0.000353092 19 6 -0.000483363 0.000380808 -0.000218369 20 1 0.000182872 -0.000483719 -0.000686369 21 1 -0.000749885 0.000116919 0.000321790 22 6 0.000798907 0.001525255 -0.001124995 23 1 0.000669632 0.001014052 0.000048713 24 1 -0.000127518 -0.000099650 -0.000296676 25 6 -0.001982595 -0.001464775 0.000305878 26 1 -0.000671193 -0.000093281 -0.000050017 27 1 0.000450698 -0.000308478 0.000513063 28 6 0.000524322 0.000185107 -0.001225219 29 1 0.000036114 0.000559250 0.000346061 30 1 -0.000192647 -0.000265011 -0.000434513 31 6 0.000689253 -0.000353083 0.000106018 32 6 0.000411923 0.000177784 0.001046013 33 6 -0.000030034 -0.000465527 -0.000334127 34 6 0.000555112 -0.001361855 0.001130174 35 1 -0.000003804 -0.000182764 0.000155399 36 6 0.000404797 -0.000073604 -0.000881385 37 1 -0.000092750 -0.000053747 -0.000042858 38 6 0.000335008 0.001687029 0.001552495 39 1 0.000200769 -0.000066759 0.000238317 40 1 -0.000173762 -0.000036233 -0.000142881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626094 RMS 0.000721807 Leave Link 716 at Thu May 7 12:14:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002158951 RMS 0.000582479 Search for a local minimum. Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .58248D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -1.36D-03 DEPred=-1.05D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 6.59D-01 DXNew= 5.0454D+00 1.9776D+00 Trust test= 1.30D+00 RLast= 6.59D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00026 0.00207 0.00279 0.00303 0.00454 Eigenvalues --- 0.00565 0.00956 0.01080 0.01635 0.01660 Eigenvalues --- 0.01732 0.01889 0.01979 0.02046 0.02305 Eigenvalues --- 0.02342 0.02443 0.02493 0.02617 0.03121 Eigenvalues --- 0.03253 0.03531 0.03579 0.03678 0.04177 Eigenvalues --- 0.04466 0.04542 0.04570 0.04676 0.04772 Eigenvalues --- 0.04818 0.05044 0.05081 0.05286 0.05481 Eigenvalues --- 0.06305 0.06619 0.07384 0.07884 0.08266 Eigenvalues --- 0.08356 0.08593 0.08700 0.08872 0.09134 Eigenvalues --- 0.09624 0.10265 0.10372 0.10415 0.11011 Eigenvalues --- 0.12152 0.12184 0.12554 0.12585 0.13384 Eigenvalues --- 0.13471 0.13961 0.14626 0.15862 0.15906 Eigenvalues --- 0.15947 0.15967 0.17467 0.20807 0.21396 Eigenvalues --- 0.21901 0.22120 0.22252 0.22746 0.23295 Eigenvalues --- 0.23984 0.24504 0.24822 0.26762 0.27254 Eigenvalues --- 0.27763 0.27979 0.28418 0.28812 0.30061 Eigenvalues --- 0.30503 0.32572 0.34126 0.36702 0.36933 Eigenvalues --- 0.37067 0.37202 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37308 0.37435 0.37483 Eigenvalues --- 0.37799 0.39787 0.41195 0.44196 0.46013 Eigenvalues --- 0.47314 0.49719 0.56995 0.639891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.53825251D-04. DIIS coeffs: 3.13290 -2.13290 Maximum step size ( 3.000) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.14641216 RMS(Int)= 0.10811013 Iteration 2 RMS(Cart)= 0.10535446 RMS(Int)= 0.04242190 Iteration 3 RMS(Cart)= 0.05754435 RMS(Int)= 0.00467117 Iteration 4 RMS(Cart)= 0.00398938 RMS(Int)= 0.00326878 Iteration 5 RMS(Cart)= 0.00003733 RMS(Int)= 0.00326873 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00326873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12166 0.00071 0.00345 0.00255 0.00601 2.12767 R2 2.12400 -0.00013 0.00045 -0.00073 -0.00028 2.12372 R3 2.88313 0.00162 -0.00143 0.00089 0.00105 2.88418 R4 2.77941 0.00182 -0.00478 -0.00347 -0.01150 2.76791 R5 2.11965 0.00031 -0.00012 -0.00030 -0.00043 2.11922 R6 2.12213 -0.00042 -0.00059 -0.00379 -0.00438 2.11774 R7 2.87229 0.00113 -0.00462 -0.00018 -0.00254 2.86974 R8 2.12211 -0.00032 0.00289 0.00264 0.00553 2.12764 R9 2.11993 0.00014 -0.00112 -0.00226 -0.00337 2.11656 R10 2.86781 0.00181 0.00171 0.01019 0.01649 2.88430 R11 2.12642 -0.00170 -0.00019 -0.00262 -0.00281 2.12361 R12 2.11663 0.00126 0.00204 0.00256 0.00459 2.12123 R13 2.87134 -0.00045 -0.00019 -0.00175 0.00040 2.87174 R14 2.11673 0.00101 0.00781 0.00974 0.01755 2.13428 R15 2.12364 -0.00096 0.00068 -0.00107 -0.00039 2.12324 R16 2.88405 -0.00216 0.00182 -0.01161 -0.00742 2.87663 R17 2.11838 0.00026 0.00229 0.00238 0.00466 2.12305 R18 2.11497 0.00052 0.00169 0.00110 0.00278 2.11776 R19 2.86089 -0.00121 0.00286 -0.00503 -0.00515 2.85574 R20 2.11527 -0.00014 0.00141 -0.00017 0.00124 2.11651 R21 2.13374 -0.00057 0.00055 -0.00072 -0.00017 2.13357 R22 2.85534 -0.00013 -0.00674 -0.00436 -0.00900 2.84634 R23 2.13589 -0.00080 0.00256 0.00048 0.00303 2.13892 R24 2.12880 -0.00008 -0.00160 -0.00222 -0.00382 2.12498 R25 2.87476 0.00066 -0.00185 0.00183 0.00087 2.87563 R26 2.13058 -0.00012 -0.00015 -0.00168 -0.00182 2.12876 R27 2.13073 0.00021 0.00139 0.00092 0.00231 2.13303 R28 2.87157 -0.00101 -0.00008 -0.00564 -0.00538 2.86619 R29 2.13252 0.00023 0.00013 -0.00055 -0.00041 2.13211 R30 2.13178 -0.00022 0.00303 0.00016 0.00319 2.13497 R31 2.77805 -0.00124 0.00042 -0.00455 -0.00799 2.77006 R32 2.64916 -0.00051 0.00158 0.00102 -0.00030 2.64886 R33 2.65606 -0.00014 0.00072 -0.00198 -0.00018 2.65588 R34 2.63908 0.00017 0.00176 -0.00100 -0.00237 2.63672 R35 2.03421 0.00013 0.00038 0.00024 0.00062 2.03482 R36 2.63146 -0.00059 0.00054 0.00014 0.00020 2.63166 R37 2.03358 -0.00007 0.00033 -0.00009 0.00023 2.03381 R38 2.64549 0.00199 -0.00186 -0.00089 -0.00302 2.64247 R39 2.03336 -0.00004 0.00052 0.00037 0.00089 2.03424 R40 2.65537 -0.00121 0.00064 -0.00250 -0.00341 2.65196 R41 2.03283 0.00013 0.00024 0.00034 0.00058 2.03341 A1 1.87254 -0.00037 0.00134 -0.00072 -0.00060 1.87194 A2 1.89958 0.00083 -0.00337 0.00171 0.00132 1.90091 A3 1.92049 0.00042 -0.00021 0.00501 0.00346 1.92396 A4 1.89585 -0.00028 0.00584 0.00663 0.01461 1.91045 A5 1.92441 0.00072 -0.00427 0.00091 0.00340 1.92781 A6 1.94908 -0.00128 0.00077 -0.01303 -0.02135 1.92774 A7 1.89855 -0.00038 0.00186 0.00089 0.00733 1.90588 A8 1.87749 -0.00057 0.00782 0.00677 0.01398 1.89147 A9 1.99741 0.00170 -0.01529 -0.02243 -0.04373 1.95368 A10 1.87345 0.00013 -0.00271 -0.00742 -0.01124 1.86221 A11 1.90966 -0.00067 0.00262 0.00968 0.00986 1.91952 A12 1.90325 -0.00027 0.00638 0.01303 0.02530 1.92855 A13 1.91287 -0.00006 0.00296 0.00656 0.00699 1.91986 A14 1.90321 0.00001 0.00269 0.00825 0.01448 1.91769 A15 1.96376 0.00018 -0.00705 -0.00539 -0.01454 1.94922 A16 1.87616 -0.00014 0.00306 0.00067 0.00329 1.87945 A17 1.90685 0.00007 -0.00280 -0.00592 -0.00534 1.90150 A18 1.89892 -0.00007 0.00162 -0.00394 -0.00434 1.89458 A19 1.89423 -0.00001 -0.00968 0.00357 -0.00425 1.88998 A20 1.90234 -0.00036 -0.00718 -0.01086 -0.02270 1.87964 A21 1.97413 0.00139 0.00332 -0.01212 -0.00548 1.96864 A22 1.87064 -0.00005 0.00214 -0.00457 -0.00207 1.86857 A23 1.91653 -0.00101 0.01913 0.02686 0.04202 1.95855 A24 1.90313 -0.00002 -0.00776 -0.00279 -0.00885 1.89428 A25 1.90160 0.00024 -0.01068 -0.01895 -0.02519 1.87640 A26 1.92003 0.00015 0.00844 0.01044 0.01716 1.93719 A27 1.97825 -0.00031 0.01192 0.03304 0.03838 2.01663 A28 1.86474 -0.00012 -0.00488 -0.01088 -0.01640 1.84835 A29 1.89510 0.00013 -0.01026 -0.02321 -0.03447 1.86063 A30 1.90057 -0.00008 0.00447 0.00657 0.01443 1.91500 A31 1.90310 0.00003 -0.00173 -0.00735 -0.00920 1.89390 A32 1.92643 0.00007 -0.00621 0.00203 -0.00637 1.92006 A33 1.91958 -0.00003 0.01146 0.01212 0.02695 1.94652 A34 1.87630 -0.00008 -0.00407 -0.00719 -0.01081 1.86549 A35 1.91330 0.00003 -0.00199 -0.00509 -0.00579 1.90752 A36 1.92451 -0.00003 0.00217 0.00479 0.00369 1.92820 A37 1.88225 0.00050 -0.00956 -0.01344 -0.02726 1.85499 A38 1.87196 0.00062 0.00163 -0.00089 0.00073 1.87269 A39 2.04978 -0.00188 0.00055 -0.01779 -0.00978 2.04000 A40 1.85893 -0.00064 0.00624 0.00622 0.01328 1.87222 A41 1.94185 0.00092 0.00092 0.02715 0.02474 1.96659 A42 1.84879 0.00054 0.00143 0.00039 0.00052 1.84931 A43 1.83162 0.00030 0.00331 0.00566 0.00825 1.83986 A44 1.86803 0.00010 0.00817 0.00732 0.02276 1.89079 A45 2.17826 -0.00054 -0.01782 -0.01742 -0.04672 2.13155 A46 1.85681 -0.00032 0.00084 -0.00404 -0.00472 1.85209 A47 1.84668 0.00028 0.00085 -0.00572 0.00003 1.84672 A48 1.86126 0.00017 0.00657 0.01464 0.02319 1.88445 A49 1.84975 0.00068 0.00800 0.02183 0.02967 1.87941 A50 1.85978 -0.00057 0.00032 -0.00088 0.00585 1.86563 A51 2.18895 0.00026 -0.01364 -0.02782 -0.05284 2.13612 A52 1.84732 -0.00001 0.00399 0.00430 0.00676 1.85408 A53 1.86338 -0.00028 0.00296 0.00585 0.01626 1.87964 A54 1.83056 -0.00013 0.00085 0.00060 0.00067 1.83123 A55 1.86063 0.00063 -0.00001 0.00191 0.00437 1.86500 A56 1.87833 -0.00086 -0.00266 0.00938 0.00870 1.88703 A57 2.08176 0.00065 -0.00719 -0.03479 -0.04962 2.03213 A58 1.85377 0.00001 0.00319 0.00614 0.00823 1.86200 A59 1.88595 -0.00071 0.00650 0.00861 0.02119 1.90714 A60 1.89126 0.00022 0.00132 0.01255 0.01195 1.90321 A61 2.13376 0.00025 -0.00099 -0.01543 -0.01826 2.11550 A62 2.07112 -0.00067 0.00252 0.01113 0.01100 2.08212 A63 2.07655 0.00042 -0.00251 0.00260 0.00277 2.07932 A64 2.09440 -0.00050 0.00164 -0.00130 -0.00239 2.09202 A65 2.08958 0.00031 -0.00012 0.00002 0.00132 2.09090 A66 2.09233 0.00018 -0.00129 0.00029 -0.00013 2.09221 A67 2.10070 0.00035 0.00147 -0.00107 -0.00005 2.10065 A68 2.09211 -0.00009 -0.00112 0.00043 -0.00041 2.09169 A69 2.08792 -0.00029 -0.00009 0.00065 0.00051 2.08843 A70 2.10069 -0.00028 0.00106 -0.00110 0.00042 2.10111 A71 2.08751 -0.00018 -0.00199 -0.00153 -0.00404 2.08347 A72 2.09259 0.00045 0.00046 0.00243 0.00265 2.09524 A73 2.09440 -0.00019 0.00125 -0.00083 -0.00313 2.09127 A74 2.09111 0.00025 -0.00225 0.00047 -0.00041 2.09070 A75 2.09220 -0.00008 0.00107 -0.00013 0.00273 2.09493 A76 2.09913 0.00139 -0.00408 -0.00211 -0.01506 2.08408 A77 2.09667 -0.00154 0.00518 -0.00034 0.01064 2.10730 A78 2.07929 0.00012 -0.00146 0.00294 0.00419 2.08348 D1 2.87944 -0.00044 -0.03216 -0.13359 -0.16512 2.71432 D2 0.85538 -0.00009 -0.03406 -0.12893 -0.16326 0.69212 D3 -1.26225 -0.00043 -0.03805 -0.13593 -0.17685 -1.43911 D4 0.84598 -0.00030 -0.03513 -0.13731 -0.17328 0.67270 D5 -1.17807 0.00006 -0.03703 -0.13265 -0.17142 -1.34949 D6 2.98748 -0.00028 -0.04102 -0.13965 -0.18501 2.80246 D7 -1.28008 -0.00019 -0.03422 -0.13456 -0.17351 -1.45359 D8 2.97905 0.00017 -0.03612 -0.12990 -0.17165 2.80741 D9 0.86142 -0.00017 -0.04011 -0.13690 -0.18524 0.67618 D10 0.23446 -0.00021 0.00222 0.06182 0.06316 0.29761 D11 -3.04473 -0.00047 -0.00093 0.06627 0.06156 -2.98317 D12 2.29659 0.00003 0.00112 0.06456 0.06666 2.36325 D13 -0.98259 -0.00024 -0.00203 0.06902 0.06506 -0.91754 D14 -1.87709 -0.00069 0.00611 0.06488 0.07317 -1.80392 D15 1.12691 -0.00096 0.00297 0.06934 0.07157 1.19848 D16 0.40373 -0.00003 -0.08267 -0.33491 -0.41993 -0.01620 D17 2.45312 -0.00022 -0.07575 -0.32556 -0.40319 2.04993 D18 -1.72157 -0.00019 -0.07643 -0.32835 -0.40826 -2.12984 D19 2.53919 0.00016 -0.08910 -0.34219 -0.43346 2.10573 D20 -1.69461 -0.00004 -0.08217 -0.33284 -0.41672 -2.11133 D21 0.41389 -0.00001 -0.08285 -0.33563 -0.42180 -0.00790 D22 -1.69967 -0.00023 -0.08725 -0.33815 -0.42640 -2.12608 D23 0.34971 -0.00043 -0.08033 -0.32880 -0.40966 -0.05995 D24 2.45821 -0.00040 -0.08100 -0.33159 -0.41474 2.04347 D25 0.99356 0.00000 0.00561 -0.04371 -0.04138 0.95217 D26 -1.03825 0.00027 0.01246 -0.03432 -0.02463 -1.06288 D27 3.12489 -0.00037 0.02528 -0.01499 0.00562 3.13051 D28 -1.13516 -0.00009 0.00859 -0.04426 -0.03694 -1.17210 D29 3.11622 0.00018 0.01543 -0.03487 -0.02018 3.09604 D30 0.99617 -0.00046 0.02825 -0.01554 0.01007 1.00624 D31 3.10451 0.00008 0.00557 -0.03951 -0.03546 3.06905 D32 1.07270 0.00035 0.01241 -0.03012 -0.01871 1.05399 D33 -1.04734 -0.00029 0.02523 -0.01078 0.01154 -1.03580 D34 2.04572 0.00040 0.14728 0.46212 0.60669 2.65241 D35 0.00694 0.00032 0.15454 0.48033 0.63151 0.63845 D36 -2.12545 0.00053 0.13457 0.44092 0.56947 -1.55598 D37 -2.11866 0.00060 0.15073 0.47777 0.62831 -1.49035 D38 2.12575 0.00052 0.15799 0.49598 0.65312 2.77887 D39 -0.00665 0.00073 0.13802 0.45656 0.59109 0.58445 D40 -0.07388 -0.00006 0.15977 0.48601 0.64496 0.57108 D41 -2.11265 -0.00013 0.16703 0.50422 0.66978 -1.44288 D42 2.03814 0.00008 0.14706 0.46481 0.60774 2.64588 D43 -2.76961 -0.00008 -0.02119 0.06707 0.04547 -2.72414 D44 -0.71225 -0.00012 -0.03090 0.05508 0.02334 -0.68891 D45 1.41508 -0.00012 -0.02465 0.07047 0.04189 1.45697 D46 -0.65394 0.00011 -0.03415 0.04817 0.01328 -0.64066 D47 1.40343 0.00008 -0.04386 0.03618 -0.00885 1.39457 D48 -2.75243 0.00007 -0.03762 0.05158 0.00970 -2.74273 D49 1.37038 -0.00001 -0.04313 0.02617 -0.01708 1.35330 D50 -2.85543 -0.00004 -0.05284 0.01418 -0.03921 -2.89464 D51 -0.72811 -0.00004 -0.04659 0.02958 -0.02066 -0.74877 D52 -0.94678 0.00001 -0.06130 -0.16746 -0.22672 -1.17350 D53 1.04931 -0.00019 -0.05791 -0.16724 -0.22419 0.82512 D54 3.12659 -0.00023 -0.05446 -0.17886 -0.22920 2.89739 D55 -3.03908 -0.00003 -0.06502 -0.16275 -0.22847 3.01563 D56 -1.04299 -0.00023 -0.06163 -0.16253 -0.22595 -1.26894 D57 1.03429 -0.00027 -0.05818 -0.17415 -0.23096 0.80333 D58 1.18169 0.00006 -0.06012 -0.15373 -0.21396 0.96772 D59 -3.10540 -0.00014 -0.05674 -0.15351 -0.21144 2.96634 D60 -1.02813 -0.00018 -0.05329 -0.16513 -0.21645 -1.24458 D61 -2.80091 -0.00005 0.03930 0.20044 0.23499 -2.56591 D62 -0.83257 -0.00023 0.04507 0.20146 0.24324 -0.58933 D63 1.35418 -0.00034 0.04827 0.21607 0.26074 1.61492 D64 1.30185 -0.00001 0.05146 0.20964 0.25924 1.56109 D65 -3.01300 -0.00020 0.05723 0.21066 0.26748 -2.74552 D66 -0.82625 -0.00031 0.06043 0.22526 0.28498 -0.54127 D67 -0.71136 -0.00002 0.04282 0.18847 0.23026 -0.48110 D68 1.25698 -0.00020 0.04859 0.18950 0.23851 1.49548 D69 -2.83946 -0.00031 0.05179 0.20410 0.25600 -2.58346 D70 2.22417 -0.00002 -0.07429 -0.33450 -0.41418 1.80999 D71 -2.09688 0.00002 -0.06617 -0.32042 -0.39027 -2.48715 D72 0.04463 -0.00054 -0.07578 -0.34299 -0.42423 -0.37960 D73 0.10276 -0.00032 -0.06620 -0.32373 -0.39186 -0.28910 D74 2.06490 -0.00028 -0.05808 -0.30966 -0.36795 1.69695 D75 -2.07677 -0.00084 -0.06769 -0.33222 -0.40192 -2.47869 D76 -1.86939 -0.00016 -0.07036 -0.32298 -0.39674 -2.26613 D77 0.09275 -0.00012 -0.06224 -0.30890 -0.37283 -0.28008 D78 2.23426 -0.00068 -0.07185 -0.33147 -0.40680 1.82746 D79 2.77254 0.00130 0.08779 0.27841 0.36262 3.13516 D80 -1.52786 0.00121 0.09021 0.29072 0.37835 -1.14951 D81 0.63367 0.00125 0.08414 0.28991 0.36531 0.99898 D82 0.59879 0.00036 0.08427 0.26328 0.34688 0.94567 D83 2.58158 0.00028 0.08670 0.27560 0.36261 2.94419 D84 -1.54008 0.00031 0.08063 0.27478 0.34957 -1.19051 D85 -1.35649 0.00054 0.07824 0.25582 0.33220 -1.02430 D86 0.62629 0.00046 0.08066 0.26813 0.34793 0.97422 D87 2.78782 0.00049 0.07459 0.26732 0.33489 3.12271 D88 0.56372 0.00115 -0.02374 -0.04312 -0.06654 0.49719 D89 -2.51368 0.00106 -0.00205 -0.01215 -0.00987 -2.52355 D90 -1.56260 0.00042 -0.02409 -0.02769 -0.05420 -1.61679 D91 1.64318 0.00034 -0.00240 0.00328 0.00247 1.64565 D92 2.71894 0.00066 -0.03180 -0.04574 -0.08169 2.63725 D93 -0.35846 0.00057 -0.01012 -0.01477 -0.02502 -0.38349 D94 -2.89931 0.00022 0.01227 0.02562 0.04496 -2.85435 D95 0.11645 0.00017 0.01422 0.01671 0.03456 0.15101 D96 0.17790 0.00026 -0.00936 -0.00514 -0.01132 0.16658 D97 -3.08952 0.00021 -0.00741 -0.01406 -0.02172 -3.11125 D98 2.94041 -0.00044 -0.01380 -0.02245 -0.04407 2.89634 D99 -0.12564 -0.00008 -0.01767 -0.02279 -0.04474 -0.17038 D100 -0.13913 -0.00052 0.00714 0.00818 0.01221 -0.12692 D101 3.07800 -0.00016 0.00326 0.00784 0.01154 3.08954 D102 -0.04947 0.00016 0.00554 -0.00151 0.00384 -0.04563 D103 3.01784 -0.00018 -0.00215 -0.00451 -0.00977 3.00807 D104 -3.06503 0.00020 0.00350 0.00744 0.01414 -3.05089 D105 0.00227 -0.00014 -0.00420 0.00443 0.00054 0.00281 D106 -0.02859 0.00016 -0.00106 -0.00448 -0.00567 -0.03427 D107 -3.05782 0.00035 -0.00183 0.00063 0.00210 -3.05572 D108 3.03764 -0.00019 0.00276 -0.00415 -0.00505 3.03260 D109 0.00841 0.00000 0.00198 0.00095 0.00273 0.01114 D110 2.88665 -0.00082 -0.00221 0.00943 0.00152 2.88817 D111 -0.11871 -0.00042 0.00039 0.00527 0.00256 -0.11615 D112 -0.18043 -0.00046 0.00560 0.01261 0.01550 -0.16494 D113 3.09739 -0.00006 0.00820 0.00845 0.01654 3.11393 D114 -2.84804 0.00041 0.00070 -0.00619 0.00136 -2.84667 D115 0.15752 0.00024 -0.00262 -0.00218 -0.00175 0.15577 D116 0.18112 0.00023 0.00126 -0.01127 -0.00664 0.17449 D117 -3.09650 0.00007 -0.00206 -0.00725 -0.00975 -3.10625 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 1.490003 0.001800 NO RMS Displacement 0.272145 0.001200 NO Predicted change in Energy=-4.033183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:14:52 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.354817 1.307894 1.672037 2 1 0 -0.358395 0.211629 1.415374 3 1 0 -1.388222 1.570484 2.027148 4 6 0 -0.030349 2.109396 0.414369 5 1 0 -0.446677 3.145360 0.519640 6 1 0 -0.559885 1.636138 -0.452523 7 6 0 1.464187 2.174838 0.153152 8 1 0 2.021040 1.625204 0.962759 9 1 0 1.702507 1.677386 -0.821642 10 6 0 1.964448 3.615779 0.098082 11 1 0 1.655780 4.132719 1.046949 12 1 0 1.431488 4.129978 -0.745466 13 6 0 3.461210 3.710417 -0.147092 14 1 0 3.657989 4.689846 -0.673944 15 1 0 3.805098 2.906666 -0.852882 16 6 0 4.332464 3.705150 1.101155 17 1 0 5.309153 4.203580 0.856558 18 1 0 3.849483 4.314087 1.908512 19 6 0 4.597414 2.298774 1.586545 20 1 0 3.613231 1.898062 1.940423 21 1 0 4.905568 1.686483 0.689403 22 6 0 5.694802 2.124647 2.603457 23 1 0 6.149598 1.111484 2.384852 24 1 0 6.499069 2.880695 2.388922 25 6 0 5.421280 2.142041 4.100290 26 1 0 5.457727 1.077591 4.467172 27 1 0 6.290530 2.673244 4.586405 28 6 0 4.185589 2.791880 4.692932 29 1 0 4.243830 2.647181 5.810360 30 1 0 4.249732 3.904256 4.506120 31 6 0 2.892989 2.299158 4.208024 32 6 0 2.742666 0.982661 3.750804 33 6 0 1.823822 3.199894 4.063848 34 6 0 1.627706 0.635438 2.987172 35 1 0 3.544630 0.276040 3.881182 36 6 0 0.689753 2.836408 3.341952 37 1 0 1.909162 4.199337 4.453901 38 6 0 0.631185 1.579480 2.720573 39 1 0 1.579709 -0.340942 2.536419 40 1 0 -0.088748 3.559021 3.169845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125915 0.000000 3 H 1.123826 1.811436 0.000000 4 C 1.526242 2.170517 2.176075 0.000000 5 H 2.170884 3.068698 2.374725 1.121442 0.000000 6 H 2.159526 2.357724 2.615191 1.120662 1.798796 7 C 2.523366 2.961284 3.466027 1.518603 2.174310 8 H 2.499691 2.804419 3.571972 2.177928 2.932039 9 H 3.253850 3.376389 4.204716 2.171900 2.927965 10 C 3.630793 4.326557 4.375491 2.519611 2.492494 11 H 3.523191 4.423527 4.097779 2.708694 2.381860 12 H 4.123029 4.819375 4.710538 2.750443 2.469306 13 C 4.862449 5.410379 5.729191 3.881945 4.004423 14 H 5.748377 6.367968 6.518479 4.631089 4.545147 15 H 5.122126 5.453704 6.086915 4.117307 4.474191 16 C 5.295597 5.857268 6.175801 4.695982 4.846825 17 H 6.413311 6.954787 7.290975 5.752515 5.861990 18 H 5.173901 5.897422 5.913966 4.705977 4.663891 19 C 5.051113 5.380104 6.045856 4.777662 5.224734 20 H 4.020663 4.346671 5.012920 3.955904 4.478530 21 H 5.364750 5.514666 6.435434 4.961631 5.550105 22 C 6.175154 6.458513 7.128006 6.129413 6.565205 23 H 6.546304 6.641055 7.560250 6.562803 7.150281 24 H 7.068478 7.422704 8.003555 6.864915 7.197753 25 C 6.321037 6.658822 7.141003 6.580831 6.946986 26 H 6.453796 6.625001 7.284483 6.899914 7.397342 27 H 7.383655 7.766801 8.168790 7.594559 7.883618 28 C 5.651841 6.168296 6.298062 6.045330 6.244934 29 H 6.329847 6.813831 6.869642 6.904675 7.088071 30 H 5.997915 6.665061 6.586222 6.187329 6.206786 31 C 4.238169 4.767407 4.859625 4.793092 5.047138 32 C 3.744522 3.957942 4.514506 4.482292 5.028876 33 C 3.747918 4.550408 4.137675 4.236252 4.209459 34 C 2.472281 2.568027 3.300270 3.397207 4.085521 35 H 4.598992 4.617139 5.426423 5.306643 5.955123 36 C 2.493210 3.420495 2.765729 3.101263 3.058164 37 H 4.607039 5.502388 4.865464 4.944429 4.705237 38 C 1.464714 2.133970 2.135164 2.457034 2.908242 39 H 2.684809 2.306149 3.566724 3.619328 4.508651 40 H 2.716947 3.788920 2.636033 3.114076 2.706070 6 7 8 9 10 6 H 0.000000 7 C 2.180345 0.000000 8 H 2.943521 1.125899 0.000000 9 H 2.292677 1.120035 1.813359 0.000000 10 C 3.254904 1.526304 2.171004 2.161452 0.000000 11 H 3.659304 2.160759 2.535376 3.085851 1.123766 12 H 3.204781 2.152012 3.088608 2.468697 1.122506 13 C 4.534879 2.536977 2.766582 2.771510 1.519659 14 H 5.211969 3.438331 3.840629 3.594529 2.148889 15 H 4.563727 2.650951 2.849835 2.435773 2.189787 16 C 5.534420 3.386382 3.112557 3.837401 2.573256 17 H 6.538430 4.403901 4.179832 4.712315 3.479634 18 H 5.673484 3.653398 3.386406 4.360669 2.705300 19 C 5.585214 3.447766 2.735052 3.816539 3.298869 20 H 4.817644 2.808796 1.888213 3.365793 3.010524 21 H 5.583700 3.516982 2.898100 3.541601 3.566796 22 C 6.978451 4.889236 4.054364 5.279182 4.734546 23 H 7.303638 5.297574 4.396732 5.511666 5.386678 24 H 7.710484 5.554002 4.864457 5.895988 5.133331 25 C 7.533816 5.589237 4.655411 6.186323 5.489924 26 H 7.792755 5.980225 4.938786 6.514060 6.142829 27 H 8.567064 6.572347 5.697170 7.161610 6.304634 28 C 7.094432 5.328825 4.467728 6.149659 5.169615 29 H 7.957486 6.320881 5.429960 7.168143 6.226065 30 H 7.270826 5.449631 4.766188 6.311287 4.973584 31 C 5.838034 4.301037 3.427281 5.205899 4.414443 32 C 5.385335 3.999863 2.950729 4.740446 4.569608 33 C 5.340880 4.058771 3.483575 5.118667 3.989992 34 C 4.197435 3.229267 2.287487 3.949470 4.164453 35 H 6.121921 4.672461 3.557916 5.241540 5.287975 36 C 4.171365 3.347517 2.983269 4.438976 3.571408 37 H 6.061285 4.774206 4.338980 5.851008 4.395084 38 C 3.389749 2.764055 2.241361 3.701973 3.577928 39 H 4.173785 3.467341 2.556738 3.919859 4.663598 40 H 4.128075 3.664425 3.614150 4.762469 3.695208 11 12 13 14 15 11 H 0.000000 12 H 1.806396 0.000000 13 C 2.205368 2.157279 0.000000 14 H 2.698277 2.296927 1.129414 0.000000 15 H 3.119636 2.672462 1.123573 1.798164 0.000000 16 C 2.711161 3.464989 1.522246 2.139046 2.175765 17 H 3.659017 4.196211 2.159958 2.303310 2.620373 18 H 2.363793 3.595024 2.177310 2.616666 3.099694 19 C 3.508237 4.337588 2.507827 3.421923 2.635925 20 H 3.102193 4.117700 2.768657 3.825046 2.976012 21 H 4.083263 4.483163 2.623396 3.526381 2.253559 22 C 4.771663 5.780353 3.881896 4.633596 4.016070 23 H 5.577836 6.416445 4.515820 5.326258 4.382041 24 H 5.179373 6.088142 4.043314 4.552572 4.215145 25 C 5.240676 6.584200 4.933755 5.691557 5.265987 26 H 5.957058 7.259426 5.675323 6.535940 5.863418 27 H 6.011550 7.359431 5.611309 6.218379 5.984790 28 C 4.635836 6.241134 4.979384 5.716992 5.560036 29 H 5.620935 7.286070 6.101983 6.823627 6.682710 30 H 4.329740 5.964278 4.723529 5.272606 5.469167 31 C 3.858112 5.479503 4.613195 5.489465 5.178202 32 C 4.291273 5.642804 4.811502 5.844607 5.101420 33 C 3.162291 4.914111 4.546833 5.294412 5.309018 34 C 3.999529 5.116923 4.758240 5.827867 4.964426 35 H 5.145348 6.381543 5.294233 6.343793 5.422122 36 C 2.807253 4.350917 4.540737 5.326638 5.225604 37 H 3.417012 5.221725 4.880270 5.440018 5.781654 38 C 3.220225 4.377095 4.557789 5.509870 4.960316 39 H 4.715713 5.548141 5.211026 6.319375 5.194870 40 H 2.806991 4.238723 4.860781 5.485573 5.636483 16 17 18 19 20 16 C 0.000000 17 H 1.123469 0.000000 18 H 1.120669 1.802624 0.000000 19 C 1.511190 2.160496 2.173603 0.000000 20 H 2.118309 3.060446 2.427758 1.120007 0.000000 21 H 2.138459 2.554721 3.083155 1.129036 1.811064 22 C 2.571160 2.742688 2.946489 1.506218 2.196337 23 H 3.417157 3.550083 3.971662 2.110978 2.692468 24 H 2.651838 2.348204 3.050526 2.144466 3.081360 25 C 3.552976 3.845037 3.462979 2.649950 2.827295 26 H 4.415920 4.778118 4.428103 3.244910 3.234161 27 H 4.128659 4.149312 3.977712 3.464973 3.843184 28 C 3.708975 4.239464 3.191094 3.172128 2.950052 29 H 4.827398 5.300702 4.261280 4.252884 3.991898 30 H 3.411785 3.811990 2.660025 3.349982 3.318546 31 C 3.701559 4.549395 3.203526 3.126854 2.412808 32 C 4.118258 5.033670 3.964529 3.139468 2.207560 33 C 3.914859 4.841656 3.160729 3.826469 3.066869 34 C 4.505098 5.551955 4.430830 3.680707 2.575308 35 H 4.484198 5.261888 4.504463 3.234991 2.530259 36 C 4.364084 5.420812 3.771230 4.317443 3.375129 37 H 4.166236 4.949832 3.202659 4.365842 3.810156 38 C 4.565135 5.678366 4.300577 4.187407 3.098827 39 H 5.099853 6.114194 5.216842 4.120304 3.082785 40 H 4.883436 5.907968 4.203659 5.104427 4.239683 21 22 23 24 25 21 H 0.000000 22 C 2.116242 0.000000 23 H 2.180087 1.131870 0.000000 24 H 2.617967 1.124490 1.803401 0.000000 25 C 3.479604 1.521719 2.129607 2.153142 0.000000 26 H 3.866156 2.150806 2.194514 2.941888 1.126493 27 H 4.251875 2.141947 2.702923 2.217084 1.128752 28 C 4.215272 2.662486 3.465299 3.266274 1.516722 29 H 5.252146 3.558454 4.210039 4.104495 2.136795 30 H 4.462731 2.979155 3.988590 3.254186 2.154675 31 C 4.099578 3.233458 3.916635 4.080580 2.535458 32 C 3.813881 3.366846 3.672821 4.423553 2.939605 33 C 4.813985 4.274739 5.088500 4.976465 3.749945 34 C 4.138697 4.348132 4.586602 5.397153 4.230849 35 H 3.745525 3.110173 3.118146 4.211862 2.655519 36 C 5.111892 5.109060 5.805283 5.887137 4.841959 37 H 5.428106 4.696760 5.638892 5.202904 4.085643 38 C 4.733651 5.094227 5.548389 6.019570 5.016483 39 H 4.310830 4.797668 4.797542 5.882245 4.834105 40 H 5.882362 5.985623 6.747119 6.668530 5.764891 26 27 28 29 30 26 H 0.000000 27 H 1.803853 0.000000 28 C 2.146647 2.110972 0.000000 29 H 2.396104 2.384896 1.128262 0.000000 30 H 3.074216 2.384680 1.129776 1.811440 0.000000 31 C 2.852589 3.438953 1.465853 2.124470 2.122723 32 C 2.809582 4.017915 2.498580 3.043992 3.373050 33 C 4.227542 4.527904 2.477936 3.035166 2.564521 34 C 4.129765 5.334054 3.755346 4.342995 4.457285 35 H 2.155413 3.712666 2.720149 3.135748 3.748555 36 C 5.205107 5.739686 3.748066 4.331317 3.894744 37 H 4.726287 4.641434 2.687041 3.114457 2.359675 38 C 5.157326 6.058535 4.241922 4.872163 4.656892 39 H 4.558406 5.956476 4.610394 5.171567 5.387991 40 H 6.213207 6.594425 4.601983 5.155094 4.552716 31 32 33 34 35 31 C 0.000000 32 C 1.401717 0.000000 33 C 1.405429 2.420412 0.000000 34 C 2.420616 1.395290 2.788212 0.000000 35 H 2.150457 1.076781 3.397568 2.145465 0.000000 36 C 2.427544 2.796067 1.392612 2.418655 3.872541 37 H 2.153846 3.396480 1.076248 3.864180 4.288941 38 C 2.801108 2.424030 2.419197 1.398336 3.396193 39 H 3.389557 2.139889 3.863955 1.076476 2.459669 40 H 3.399386 3.871957 2.141526 3.395132 4.948272 36 37 38 39 40 36 C 0.000000 37 H 2.140319 0.000000 38 C 1.403357 3.391357 0.000000 39 H 3.396536 4.939575 2.149797 0.000000 40 H 1.076036 2.459765 2.153772 4.288903 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): 0.7226230 0.4901653 0.3557325 Leave Link 202 at Thu May 7 12:14:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:14:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 562.685567371 ECS= 6.596002329 EG= 0.706226243 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.987795943 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 657.4276474514 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:14:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:14:53 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:14:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:14:53 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.352075957801048 DIIS: error= 4.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.352075957801048 IErMin= 1 ErrMin= 4.68D-02 ErrMax= 4.68D-02 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 7.43D-02 IDIUse=3 WtCom= 5.32D-01 WtEn= 4.68D-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=6.28D-03 MaxDP=1.14D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.498414484260366E-01 Delta-E= -0.302234509375 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.498414484260366E-01 IErMin= 2 ErrMin= 2.20D-02 ErrMax= 2.20D-02 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 7.43D-02 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 Coeff-Com: -0.660D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.515D+00 0.151D+01 RMSDP=4.15D-03 MaxDP=6.93D-02 DE=-3.02D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E=-0.211923279437087E-01 Delta-E= -0.071033776370 Rises=F Damp=F DIIS: error= 4.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.211923279437087E-01 IErMin= 3 ErrMin= 4.09D-03 ErrMax= 4.09D-03 EMaxC= 1.00D-01 BMatC= 4.80D-04 BMatP= 1.38D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02 Coeff-Com: 0.179D+00-0.648D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.172D+00-0.621D+00 0.145D+01 RMSDP=9.57D-04 MaxDP=1.56D-02 DE=-7.10D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.239526545423132E-01 Delta-E= -0.002760326599 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.239526545423132E-01 IErMin= 4 ErrMin= 2.76D-04 ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 4.80D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.490D-01 0.185D+00-0.502D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.489D-01 0.185D+00-0.501D+00 0.136D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=1.21D-03 DE=-2.76D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.239804696922192E-01 Delta-E= -0.000027815150 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.239804696922192E-01 IErMin= 5 ErrMin= 6.04D-05 ErrMax= 6.04D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 4.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.698D-02-0.274D-01 0.897D-01-0.432D+00 0.136D+01 Coeff: 0.698D-02-0.274D-01 0.897D-01-0.432D+00 0.136D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=2.48D-04 DE=-2.78D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.239817407151577E-01 Delta-E= -0.000001271023 Rises=F Damp=F DIIS: error= 8.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.239817407151577E-01 IErMin= 6 ErrMin= 8.82D-06 ErrMax= 8.82D-06 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-03 0.321D-02-0.148D-01 0.114D+00-0.538D+00 0.144D+01 Coeff: -0.756D-03 0.321D-02-0.148D-01 0.114D+00-0.538D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=4.67D-05 DE=-1.27D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.239818050695249E-01 Delta-E= -0.000000064354 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.239818050695249E-01 IErMin= 7 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.560D-04-0.311D-03 0.272D-02-0.297D-01 0.163D+00-0.558D+00 Coeff-Com: 0.142D+01 Coeff: 0.560D-04-0.311D-03 0.272D-02-0.297D-01 0.163D+00-0.558D+00 Coeff: 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.90D-05 DE=-6.44D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.239818088615493E-01 Delta-E= -0.000000003792 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.239818088615493E-01 IErMin= 8 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 4.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-05 0.580D-04-0.106D-02 0.136D-01-0.790D-01 0.296D+00 Coeff-Com: -0.995D+00 0.177D+01 Coeff: -0.395D-05 0.580D-04-0.106D-02 0.136D-01-0.790D-01 0.296D+00 Coeff: -0.995D+00 0.177D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=1.34D-05 DE=-3.79D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.239818098044680E-01 Delta-E= -0.000000000943 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.239818098044680E-01 IErMin= 9 ErrMin= 5.37D-07 ErrMax= 5.37D-07 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 6.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-05 0.743D-05 0.990D-04-0.167D-02 0.105D-01-0.450D-01 Coeff-Com: 0.209D+00-0.795D+00 0.162D+01 Coeff: -0.304D-05 0.743D-05 0.990D-04-0.167D-02 0.105D-01-0.450D-01 Coeff: 0.209D+00-0.795D+00 0.162D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=7.37D-06 DE=-9.43D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.239818100225193E-01 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.239818100225193E-01 IErMin=10 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-05-0.684D-05 0.483D-04-0.455D-03 0.241D-02-0.771D-02 Coeff-Com: 0.340D-01-0.127D-01-0.485D+00 0.147D+01 Coeff: 0.138D-05-0.684D-05 0.483D-04-0.455D-03 0.241D-02-0.771D-02 Coeff: 0.340D-01-0.127D-01-0.485D+00 0.147D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=3.14D-06 DE=-2.18D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.239818100579896E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.239818100579896E-01 IErMin=11 ErrMin= 4.40D-08 ErrMax= 4.40D-08 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-06 0.108D-05-0.739D-05 0.661D-04-0.371D-03 0.121D-02 Coeff-Com: -0.448D-02 0.265D-01-0.561D-01-0.179D+00 0.121D+01 Coeff: -0.217D-06 0.108D-05-0.739D-05 0.661D-04-0.371D-03 0.121D-02 Coeff: -0.448D-02 0.265D-01-0.561D-01-0.179D+00 0.121D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=7.12D-07 DE=-3.55D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.239818100600360E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.239818100600360E-01 IErMin=12 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 3.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-07-0.203D-06 0.103D-05-0.105D-04 0.698D-04-0.256D-03 Coeff-Com: 0.666D-03-0.436D-02 0.168D-01 0.537D-02-0.268D+00 0.125D+01 Coeff: 0.587D-07-0.203D-06 0.103D-05-0.105D-04 0.698D-04-0.256D-03 Coeff: 0.666D-03-0.436D-02 0.168D-01 0.537D-02-0.268D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=1.01D-07 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.73D-09 MaxDP=1.01D-07 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.239818100600E-01 A.U. after 13 cycles Convg = 0.6735D-08 -V/T = 0.9998 KE=-1.437739327133D+02 PE=-1.111647501219D+03 EE= 5.979698046705D+02 Leave Link 502 at Thu May 7 12:14:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:14:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:14:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:14:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.09438769D-01 6.12803325D-02-1.01801719D-01 Cartesian Forces: Max 0.018682878 RMS 0.006147503 Leave Link 716 at Thu May 7 12:14:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:14:54 2009, MaxMem= 157286400 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 203.4071648198 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:14:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.895D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:14:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:14:55 2009, MaxMem= 157286400 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= -231.081264543210 Leave Link 401 at Thu May 7 12:14:56 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:15:00 2009, MaxMem= 157286400 cpu: 4.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000895 CU -0.001384 UV -0.000863 TOTAL -230.768251 ITN= 1 MaxIt= 64 E= -230.7651097492 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7690718609 DE=-3.96D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7695882218 DE=-5.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7697282633 DE=-1.40D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7697594894 DE=-3.12D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7697670701 DE=-7.58D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7697692510 DE=-2.18D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7697700193 DE=-7.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7697703267 DE=-3.07D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7697704641 DE=-1.37D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7697705316 DE=-6.75D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7697705673 DE=-3.56D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7697705871 DE=-1.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7697705984 DE=-1.13D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7697706050 DE=-6.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7697706089 ( 1) 0.9376248 ( 3)-0.1552414 ( 69)-0.1485914 ( 28) 0.1387831 ( 24)-0.1167257 ( 21)-0.1124756 ( 64)-0.1120769 ( 101)-0.0421098 ( 29)-0.0414068 ( 60)-0.0395001 ( 110) 0.0339784 ( 31)-0.0339550 ( 26) 0.0336471 ( 14)-0.0330192 ( 11)-0.0329084 ( 40)-0.0325185 ( 78)-0.0317211 ( 105) 0.0266986 ( 154)-0.0261006 ( 98) 0.0145318 ( 171) 0.0143566 ( 57)-0.0131149 ( 74)-0.0129177 ( 150)-0.0125488 ( 32) 0.0107982 ( 93)-0.0106041 ( 112) 0.0105524 ( 157) 0.0104826 ( 126) 0.0103568 ( 116) 0.0102078 ( 153) 0.0099215 ( 135) 0.0093985 ( 158) 0.0089043 ( 67) 0.0076491 ( 114) 0.0073121 ( 146) 0.0071504 ( 55) 0.0068139 ( 122)-0.0067718 ( 66)-0.0066802 ( 84)-0.0060716 ( 51) 0.0060352 ( 139)-0.0056004 ( 61)-0.0055872 ( 175)-0.0049502 ( 70) 0.0041508 ( 108) 0.0040530 ( 113) 0.0039635 ( 119) 0.0037201 ( 23) 0.0033029 ( 96) 0.0032345 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195830D+01 2 -0.534183D-06 0.189766D+01 3 0.151749D-06 0.448793D-07 0.189353D+01 4 0.532928D-06 -0.187089D-05 0.848470D-06 0.107811D+00 5 0.169244D-06 0.268579D-06 0.613022D-06 -0.375701D-07 0.391360D-01 6 -0.364750D-06 0.313307D-06 -0.690510D-06 0.504547D-07 -0.735778D-06 6 6 0.103563D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:15:35 2009, MaxMem= 157286400 cpu: 34.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:15:35 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 434282 TIMES. Leave Link 702 at Thu May 7 12:15:38 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877776 KCalc= 0 KAssym= 607608 1 0 178124 412164 46266 765 2 0 72812 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99330 175709 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:15:46 2009, MaxMem= 157286400 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.75303038D-02 4.76375464D-02-1.21109220D-01 Cartesian Forces: Max 0.018502083 RMS 0.003461035 Leave Link 716 at Thu May 7 12:15:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:15:47 2009, MaxMem= 157286400 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= 86.002052899 ECS= 2.340846379 EG= 0.203005593 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.545904870 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 119.8303267052 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:15:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:15:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:15:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:15:48 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.506112036279518E-01 DIIS: error= 6.71D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.506112036279518E-01 IErMin= 1 ErrMin= 6.71D-03 ErrMax= 6.71D-03 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 1.48D-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=2.46D-03 MaxDP=1.27D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.451391377992820E-01 Delta-E= -0.005472065829 Rises=F Damp=F DIIS: error= 2.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.451391377992820E-01 IErMin= 2 ErrMin= 2.63D-03 ErrMax= 2.63D-03 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 1.48D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.63D-02 Coeff-Com: -0.593D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=8.66D-03 DE=-5.47D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.438089598990530E-01 Delta-E= -0.001330177900 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.438089598990530E-01 IErMin= 3 ErrMin= 3.96D-04 ErrMax= 3.96D-04 EMaxC= 1.00D-01 BMatC= 7.76D-06 BMatP= 2.45D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 Coeff-Com: 0.240D+00-0.754D+00 0.151D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.239D+00-0.751D+00 0.151D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=1.73D-03 DE=-1.33D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.437565010583967E-01 Delta-E= -0.000052458841 Rises=F Damp=F DIIS: error= 7.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.437565010583967E-01 IErMin= 4 ErrMin= 7.94D-05 ErrMax= 7.94D-05 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.354D+00-0.818D+00 0.157D+01 Coeff: -0.109D+00 0.354D+00-0.818D+00 0.157D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=3.64D-04 DE=-5.25D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.437548505525172E-01 Delta-E= -0.000001650506 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.437548505525172E-01 IErMin= 5 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 4.42D-09 BMatP= 2.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-01-0.667D-01 0.158D+00-0.380D+00 0.127D+01 Coeff: 0.206D-01-0.667D-01 0.158D+00-0.380D+00 0.127D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.87D-06 MaxDP=4.12D-05 DE=-1.65D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.437548262759577E-01 Delta-E= -0.000000024277 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.437548262759577E-01 IErMin= 6 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 4.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-02 0.101D-01-0.244D-01 0.694D-01-0.376D+00 0.132D+01 Coeff: -0.310D-02 0.101D-01-0.244D-01 0.694D-01-0.376D+00 0.132D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.05D-05 DE=-2.43D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.437548246490422E-01 Delta-E= -0.000000001627 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.437548246490422E-01 IErMin= 7 ErrMin= 7.52D-07 ErrMax= 7.52D-07 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.894D-03-0.190D-02-0.416D-03 0.648D-01-0.584D+00 Coeff-Com: 0.152D+01 Coeff: -0.279D-03 0.894D-03-0.190D-02-0.416D-03 0.648D-01-0.584D+00 Coeff: 0.152D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=5.61D-06 DE=-1.63D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.437548243674257E-01 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.437548243674257E-01 IErMin= 8 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.154D-02 0.354D-02-0.573D-02-0.146D-01 0.300D+00 Coeff-Com: -0.105D+01 0.177D+01 Coeff: 0.476D-03-0.154D-02 0.354D-02-0.573D-02-0.146D-01 0.300D+00 Coeff: -0.105D+01 0.177D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.70D-07 MaxDP=3.24D-06 DE=-2.82D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.437548243176167E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.437548243176167E-01 IErMin= 9 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 5.93D-13 BMatP= 3.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.116D-02-0.269D-02 0.492D-02 0.150D-02-0.156D+00 Coeff-Com: 0.633D+00-0.147D+01 0.199D+01 Coeff: -0.359D-03 0.116D-02-0.269D-02 0.492D-02 0.150D-02-0.156D+00 Coeff: 0.633D+00-0.147D+01 0.199D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.75D-06 DE=-4.98D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.437548243080812E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.437548243080812E-01 IErMin=10 ErrMin= 3.27D-08 ErrMax= 3.27D-08 EMaxC= 1.00D-01 BMatC= 4.71D-14 BMatP= 5.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.346D-03 0.794D-03-0.147D-02 0.349D-03 0.398D-01 Coeff-Com: -0.176D+00 0.479D+00-0.903D+00 0.156D+01 Coeff: 0.107D-03-0.346D-03 0.794D-03-0.147D-02 0.349D-03 0.398D-01 Coeff: -0.176D+00 0.479D+00-0.903D+00 0.156D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=4.39D-07 DE=-9.54D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.437548243075412E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.74D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.437548243075412E-01 IErMin=11 ErrMin= 8.74D-09 ErrMax= 8.74D-09 EMaxC= 1.00D-01 BMatC= 4.35D-15 BMatP= 4.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-04 0.625D-04-0.142D-03 0.259D-03-0.101D-03-0.721D-02 Coeff-Com: 0.343D-01-0.108D+00 0.250D+00-0.703D+00 0.153D+01 Coeff: -0.195D-04 0.625D-04-0.142D-03 0.259D-03-0.101D-03-0.721D-02 Coeff: 0.343D-01-0.108D+00 0.250D+00-0.703D+00 0.153D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=9.85D-08 DE=-5.40D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.437548243074843E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.02D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.437548243074843E-01 IErMin=12 ErrMin= 2.02D-09 ErrMax= 2.02D-09 EMaxC= 1.00D-01 BMatC= 3.46D-16 BMatP= 4.35D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-05-0.121D-04 0.271D-04-0.510D-04 0.671D-04 0.117D-02 Coeff-Com: -0.673D-02 0.253D-01-0.674D-01 0.225D+00-0.726D+00 0.155D+01 Coeff: 0.381D-05-0.121D-04 0.271D-04-0.510D-04 0.671D-04 0.117D-02 Coeff: -0.673D-02 0.253D-01-0.674D-01 0.225D+00-0.726D+00 0.155D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.29D-09 MaxDP=2.96D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.29D-09 MaxDP=2.96D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.437548243075E-01 A.U. after 13 cycles Convg = 0.4293D-08 -V/T = 1.0009 KE=-4.959332940866D+01 PE=-1.691451638112D+02 EE= 9.895192133896D+01 Leave Link 502 at Thu May 7 12:15:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:15:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:15:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:15:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.80398613D-02 5.43038183D-02-1.38488695D-01 Cartesian Forces: Max 0.033605813 RMS 0.007692244 Leave Link 716 at Thu May 7 12:15:48 2009, MaxMem= 157286400 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: 0.043754824307 ONIOM: gridpoint 2 method: high system: model energy: -230.769770608944 ONIOM: gridpoint 3 method: low system: real energy: -0.023981810060 ONIOM: extrapolated energy = -230.837507243312 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.89292116D-02 5.46140606D-02-8.44222438D-02 ONIOM: Dipole moment (Debye): X= 0.2515 Y= 0.1388 Z= -0.2146 Tot= 0.3585 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:15:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.89292116D-02 5.46140606D-02-8.44222438D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009210109 -0.001680093 -0.003116415 2 1 -0.000838276 0.001258882 0.000249017 3 1 0.000074599 -0.000222898 -0.001084348 4 6 -0.000360850 -0.001043724 0.000587740 5 1 -0.000206840 0.000170607 0.000851762 6 1 0.000724419 -0.000030400 -0.000527863 7 6 0.002505258 0.007644518 -0.005819037 8 1 0.001748750 0.001181489 -0.009285186 9 1 0.000038016 -0.001188217 -0.000116002 10 6 0.000447565 -0.009274372 -0.000842723 11 1 0.004602795 0.000243463 -0.000879766 12 1 0.000351944 0.001353876 -0.000087186 13 6 0.000078682 0.008000966 0.001376734 14 1 -0.001317952 -0.001778621 0.000648007 15 1 -0.002948170 -0.000417194 0.002155491 16 6 0.000940768 0.001715302 -0.001166750 17 1 -0.000174366 0.000051172 -0.000240817 18 1 -0.000403726 -0.000769122 0.000627050 19 6 -0.003662635 -0.001084972 -0.005311002 20 1 0.004514347 -0.003034272 0.001106750 21 1 -0.001882535 -0.000314396 0.000315441 22 6 0.003038392 0.001681110 0.003669138 23 1 0.001171553 0.002315716 0.001659792 24 1 -0.000742994 0.001047393 -0.000068428 25 6 0.000378680 -0.002112222 0.000667345 26 1 -0.000609383 0.000726692 -0.000462325 27 1 0.000724735 -0.001891393 -0.000918040 28 6 0.004558571 0.004755254 0.000941208 29 1 -0.000703827 0.000499931 -0.000251575 30 1 -0.000398585 -0.001815347 0.000396228 31 6 -0.003165637 -0.000134944 -0.001157951 32 6 -0.000926725 -0.001054894 0.000578979 33 6 0.000166224 -0.000400046 0.000530005 34 6 0.003333117 -0.005077420 0.005997805 35 1 -0.001243376 -0.000528530 0.000058415 36 6 0.001722917 0.001448054 -0.002078248 37 1 0.000090133 -0.000132259 -0.000200437 38 6 -0.001712147 0.000381459 0.010526884 39 1 -0.000618230 -0.000079805 0.000790532 40 1 -0.000085101 -0.000410741 -0.000120227 ------------------------------------------------------------------- Cartesian Forces: Max 0.010526884 RMS 0.002714288 Leave Link 716 at Thu May 7 12:15:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011793702 RMS 0.002725606 Search for a local minimum. Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27256D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 DE= 9.10D-04 DEPred=-4.03D-03 R=-2.26D-01 Trust test=-2.26D-01 RLast= 3.00D+00 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.49976. Iteration 1 RMS(Cart)= 0.11636538 RMS(Int)= 0.02421000 Iteration 2 RMS(Cart)= 0.03439457 RMS(Int)= 0.00109091 Iteration 3 RMS(Cart)= 0.00106537 RMS(Int)= 0.00077286 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00077286 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12767 -0.00128 -0.00300 0.00000 -0.00300 2.12467 R2 2.12372 -0.00046 0.00014 0.00000 0.00014 2.12386 R3 2.88418 0.01005 -0.00052 0.00000 -0.00102 2.88316 R4 2.76791 0.01121 0.00575 0.00000 0.00634 2.77425 R5 2.11922 0.00031 0.00021 0.00000 0.00021 2.11943 R6 2.11774 0.00008 0.00219 0.00000 0.00219 2.11994 R7 2.86974 0.00805 0.00127 0.00000 0.00084 2.87058 R8 2.12764 -0.00639 -0.00276 0.00000 -0.00276 2.12488 R9 2.11656 0.00064 0.00169 0.00000 0.00169 2.11825 R10 2.88430 -0.00349 -0.00824 0.00000 -0.00932 2.87498 R11 2.12361 -0.00190 0.00140 0.00000 0.00140 2.12502 R12 2.12123 0.00052 -0.00230 0.00000 -0.00230 2.11893 R13 2.87174 -0.00428 -0.00020 0.00000 -0.00065 2.87109 R14 2.13428 -0.00207 -0.00877 0.00000 -0.00877 2.12551 R15 2.12324 -0.00196 0.00020 0.00000 0.00020 2.12344 R16 2.87663 0.00296 0.00371 0.00000 0.00329 2.87992 R17 2.12305 -0.00008 -0.00233 0.00000 -0.00233 2.12072 R18 2.11776 0.00021 -0.00139 0.00000 -0.00139 2.11637 R19 2.85574 0.00438 0.00258 0.00000 0.00335 2.85908 R20 2.11651 -0.00253 -0.00062 0.00000 -0.00062 2.11589 R21 2.13357 -0.00059 0.00009 0.00000 0.00009 2.13366 R22 2.84634 0.00614 0.00450 0.00000 0.00418 2.85052 R23 2.13892 -0.00192 -0.00152 0.00000 -0.00152 2.13741 R24 2.12498 0.00019 0.00191 0.00000 0.00191 2.12689 R25 2.87563 0.00272 -0.00044 0.00000 -0.00063 2.87501 R26 2.12876 -0.00086 0.00091 0.00000 0.00091 2.12967 R27 2.13303 -0.00073 -0.00115 0.00000 -0.00115 2.13188 R28 2.86619 0.00299 0.00269 0.00000 0.00265 2.86884 R29 2.13211 -0.00035 0.00021 0.00000 0.00021 2.13231 R30 2.13497 -0.00188 -0.00159 0.00000 -0.00159 2.13337 R31 2.77006 0.00593 0.00399 0.00000 0.00479 2.77485 R32 2.64886 0.00299 0.00015 0.00000 0.00079 2.64965 R33 2.65588 -0.00087 0.00009 0.00000 -0.00020 2.65568 R34 2.63672 0.00053 0.00118 0.00000 0.00184 2.63855 R35 2.03482 -0.00057 -0.00031 0.00000 -0.00031 2.03451 R36 2.63166 -0.00064 -0.00010 0.00000 -0.00004 2.63161 R37 2.03381 -0.00019 -0.00012 0.00000 -0.00012 2.03370 R38 2.64247 0.00590 0.00151 0.00000 0.00154 2.64401 R39 2.03424 -0.00023 -0.00044 0.00000 -0.00044 2.03380 R40 2.65196 -0.00031 0.00170 0.00000 0.00204 2.65400 R41 2.03341 -0.00019 -0.00029 0.00000 -0.00029 2.03312 A1 1.87194 -0.00065 0.00030 0.00000 0.00049 1.87243 A2 1.90091 0.00192 -0.00066 0.00000 -0.00111 1.89979 A3 1.92396 0.00162 -0.00173 0.00000 -0.00123 1.92272 A4 1.91045 -0.00107 -0.00730 0.00000 -0.00763 1.90282 A5 1.92781 0.00084 -0.00170 0.00000 -0.00304 1.92478 A6 1.92774 -0.00258 0.01067 0.00000 0.01207 1.93981 A7 1.90588 -0.00636 -0.00366 0.00000 -0.00471 1.90117 A8 1.89147 -0.00088 -0.00699 0.00000 -0.00676 1.88471 A9 1.95368 0.01179 0.02186 0.00000 0.02308 1.97676 A10 1.86221 0.00206 0.00562 0.00000 0.00585 1.86807 A11 1.91952 -0.00233 -0.00493 0.00000 -0.00435 1.91517 A12 1.92855 -0.00479 -0.01264 0.00000 -0.01393 1.91462 A13 1.91986 0.00200 -0.00350 0.00000 -0.00299 1.91688 A14 1.91769 0.00068 -0.00724 0.00000 -0.00815 1.90953 A15 1.94922 -0.00023 0.00727 0.00000 0.00804 1.95726 A16 1.87945 -0.00201 -0.00164 0.00000 -0.00150 1.87795 A17 1.90150 -0.00276 0.00267 0.00000 0.00175 1.90325 A18 1.89458 0.00223 0.00217 0.00000 0.00260 1.89718 A19 1.88998 0.00176 0.00212 0.00000 0.00178 1.89176 A20 1.87964 -0.00208 0.01134 0.00000 0.01234 1.89198 A21 1.96864 0.00528 0.00274 0.00000 0.00191 1.97055 A22 1.86857 0.00118 0.00103 0.00000 0.00093 1.86951 A23 1.95855 -0.00753 -0.02100 0.00000 -0.02003 1.93852 A24 1.89428 0.00136 0.00442 0.00000 0.00404 1.89832 A25 1.87640 0.00092 0.01259 0.00000 0.01133 1.88773 A26 1.93719 -0.00067 -0.00858 0.00000 -0.00829 1.92890 A27 2.01663 -0.00413 -0.01918 0.00000 -0.01706 1.99957 A28 1.84835 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3.13516 0.00271 -0.18122 0.00000 -0.18045 2.95471 D80 -1.14951 0.00203 -0.18908 0.00000 -0.18856 -1.33806 D81 0.99898 0.00179 -0.18257 0.00000 -0.18056 0.81842 D82 0.94567 0.00094 -0.17336 0.00000 -0.17319 0.77248 D83 2.94419 0.00026 -0.18122 0.00000 -0.18130 2.76289 D84 -1.19051 0.00003 -0.17470 0.00000 -0.17330 -1.36381 D85 -1.02430 0.00061 -0.16602 0.00000 -0.16555 -1.18984 D86 0.97422 -0.00007 -0.17388 0.00000 -0.17365 0.80057 D87 3.12271 -0.00031 -0.16736 0.00000 -0.16566 2.95705 D88 0.49719 0.00449 0.03325 0.00000 0.03309 0.53028 D89 -2.52355 0.00463 0.00493 0.00000 0.00385 -2.51970 D90 -1.61679 0.00082 0.02709 0.00000 0.02760 -1.58919 D91 1.64565 0.00096 -0.00123 0.00000 -0.00164 1.64402 D92 2.63725 0.00260 0.04083 0.00000 0.04177 2.67903 D93 -0.38349 0.00274 0.01251 0.00000 0.01254 -0.37095 D94 -2.85435 0.00192 -0.02247 0.00000 -0.02407 -2.87842 D95 0.15101 0.00140 -0.01727 0.00000 -0.01812 0.13289 D96 0.16658 0.00144 0.00566 0.00000 0.00497 0.17155 D97 -3.11125 0.00091 0.01086 0.00000 0.01092 -3.10032 D98 2.89634 -0.00255 0.02202 0.00000 0.02382 2.92017 D99 -0.17038 -0.00019 0.02236 0.00000 0.02335 -0.14703 D100 -0.12692 -0.00286 -0.00610 0.00000 -0.00541 -0.13234 D101 3.08954 -0.00051 -0.00577 0.00000 -0.00588 3.08365 D102 -0.04563 0.00145 -0.00192 0.00000 -0.00190 -0.04752 D103 3.00807 -0.00114 0.00488 0.00000 0.00554 3.01361 D104 -3.05089 0.00180 -0.00707 0.00000 -0.00779 -3.05867 D105 0.00281 -0.00079 -0.00027 0.00000 -0.00035 0.00246 D106 -0.03427 0.00121 0.00284 0.00000 0.00284 -0.03143 D107 -3.05572 0.00251 -0.00105 0.00000 -0.00178 -3.05750 D108 3.03260 -0.00113 0.00252 0.00000 0.00333 3.03593 D109 0.01114 0.00016 -0.00136 0.00000 -0.00129 0.00985 D110 2.88817 -0.00589 -0.00076 0.00000 0.00045 2.88862 D111 -0.11615 -0.00291 -0.00128 0.00000 -0.00059 -0.11673 D112 -0.16494 -0.00328 -0.00775 0.00000 -0.00720 -0.17213 D113 3.11393 -0.00031 -0.00827 0.00000 -0.00823 3.10570 D114 -2.84667 0.00374 -0.00068 0.00000 -0.00214 -2.84881 D115 0.15577 0.00167 0.00087 0.00000 0.00022 0.15599 D116 0.17449 0.00246 0.00332 0.00000 0.00261 0.17709 D117 -3.10625 0.00040 0.00487 0.00000 0.00496 -3.10129 Item Value Threshold Converged? Maximum Force 0.011794 0.000450 NO RMS Force 0.002726 0.000300 NO Maximum Displacement 0.716583 0.001800 NO RMS Displacement 0.136696 0.001200 NO Predicted change in Energy=-2.499193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:15:49 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.352898 1.294635 1.639072 2 1 0 -0.318127 0.209251 1.347794 3 1 0 -1.390482 1.506211 2.015642 4 6 0 -0.090070 2.146047 0.400608 5 1 0 -0.470470 3.184750 0.585748 6 1 0 -0.691953 1.721652 -0.445624 7 6 0 1.376787 2.199228 0.009454 8 1 0 1.955663 1.433387 0.594901 9 1 0 1.481917 1.945515 -1.077310 10 6 0 1.985188 3.572608 0.250802 11 1 0 1.825870 3.846572 1.329729 12 1 0 1.423816 4.321861 -0.366267 13 6 0 3.457448 3.640286 -0.118238 14 1 0 3.628794 4.584689 -0.704630 15 1 0 3.732224 2.789933 -0.799447 16 6 0 4.408869 3.658187 1.072145 17 1 0 5.382374 4.113681 0.749306 18 1 0 3.995511 4.304299 1.888187 19 6 0 4.654614 2.255521 1.583211 20 1 0 3.664422 1.843646 1.905022 21 1 0 4.998411 1.634229 0.705358 22 6 0 5.709740 2.088365 2.648163 23 1 0 6.081439 1.026338 2.533053 24 1 0 6.574397 2.756198 2.377755 25 6 0 5.443317 2.273549 4.134549 26 1 0 5.605928 1.270820 4.622567 27 1 0 6.258260 2.947615 4.527242 28 6 0 4.156575 2.843997 4.703401 29 1 0 4.188221 2.667091 5.817370 30 1 0 4.179515 3.963075 4.556345 31 6 0 2.884763 2.326132 4.183338 32 6 0 2.759169 1.009243 3.718571 33 6 0 1.795839 3.204020 4.047334 34 6 0 1.651634 0.643164 2.951175 35 1 0 3.572260 0.316145 3.851253 36 6 0 0.670272 2.822269 3.321615 37 1 0 1.858421 4.201199 4.447204 38 6 0 0.635418 1.568609 2.689502 39 1 0 1.619354 -0.333071 2.499270 40 1 0 -0.124684 3.528437 3.157615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124327 0.000000 3 H 1.123899 1.810544 0.000000 4 C 1.525704 2.168029 2.169976 0.000000 5 H 2.166990 3.075308 2.389249 1.121555 0.000000 6 H 2.154822 2.375594 2.567525 1.121822 1.803730 7 C 2.542785 2.936647 3.487527 1.519046 2.171574 8 H 2.537518 2.689884 3.636000 2.175007 2.992237 9 H 3.341993 3.483662 4.243821 2.166933 2.848383 10 C 3.547266 4.221471 4.333567 2.522739 2.508561 11 H 3.369733 4.222221 4.036420 2.725046 2.502937 12 H 4.042548 4.783925 4.639144 2.759369 2.405759 13 C 4.807177 5.308128 5.710530 3.884177 4.016423 14 H 5.671972 6.239799 6.486142 4.582409 4.519831 15 H 4.987035 5.260790 5.984546 4.057666 4.442667 16 C 5.346233 5.857955 6.257289 4.793535 4.926325 17 H 6.452290 6.935306 7.367095 5.825875 5.928360 18 H 5.294223 5.972346 6.070788 4.854164 4.784844 19 C 5.099176 5.382452 6.106689 4.891069 5.303290 20 H 4.063374 4.340789 5.067362 4.055973 4.542728 21 H 5.442761 5.541557 6.523127 5.123228 5.685691 22 C 6.197084 6.446488 7.152073 6.220339 6.606861 23 H 6.501683 6.559490 7.505171 6.624846 7.167863 24 H 7.118232 7.419881 8.070495 6.978288 7.281833 25 C 6.386062 6.724698 7.195789 6.676596 6.956806 26 H 6.664039 6.851678 7.470021 7.143903 7.541993 27 H 7.401438 7.801050 8.178571 7.613994 7.801757 28 C 5.667979 6.182632 6.307421 6.085651 6.203284 29 H 6.321675 6.806266 6.850015 6.922179 7.024332 30 H 6.014468 6.679429 6.596683 6.229052 6.163911 31 C 4.244965 4.772840 4.863013 4.815714 4.993743 32 C 3.753761 3.966147 4.512931 4.518778 4.997797 33 C 3.750007 4.552473 4.142822 4.239642 4.137524 34 C 2.482777 2.576639 3.297657 3.434760 4.069181 35 H 4.610645 4.627509 5.423516 5.354264 5.935999 36 C 2.492287 3.420638 2.772053 3.093166 2.986244 37 H 4.606914 5.502668 4.871430 4.939150 4.622526 38 C 1.468071 2.134779 2.135943 2.469575 2.874140 39 H 2.697990 2.318155 3.560333 3.670496 4.517079 40 H 2.710705 3.785481 2.644947 3.084361 2.617668 6 7 8 9 10 6 H 0.000000 7 C 2.171373 0.000000 8 H 2.859312 1.124437 0.000000 9 H 2.274831 1.120927 1.811905 0.000000 10 C 3.328383 1.521372 2.166920 2.159767 0.000000 11 H 3.742539 2.158366 2.525921 3.086447 1.124510 12 H 3.353188 2.156143 3.090306 2.481125 1.121291 13 C 4.583216 2.534187 2.763029 2.773949 1.519316 14 H 5.189694 3.357361 3.797217 3.422457 2.153741 15 H 4.565059 2.559558 2.634501 2.419532 2.183515 16 C 5.663231 3.528653 3.346000 4.015028 2.560500 17 H 6.636800 4.500804 4.353179 4.821933 3.475938 18 H 5.838584 3.849504 3.751760 4.547108 2.694030 19 C 5.743428 3.636486 2.989481 4.152166 3.261267 20 H 4.951609 2.992138 2.191937 3.697027 2.923282 21 H 5.806259 3.730906 3.051369 3.954811 3.611571 22 C 7.119528 5.074402 4.328738 5.636847 4.671467 23 H 7.432013 5.466075 4.576478 5.919055 5.335863 24 H 7.863943 5.738833 5.124558 6.207095 5.123601 25 C 7.676205 5.792978 5.039713 6.554675 5.360009 26 H 8.096488 6.326799 5.438102 7.067622 6.125383 27 H 8.633530 6.693225 6.022336 7.431598 6.077639 28 C 7.161029 5.493277 4.869662 6.432549 5.007138 29 H 7.995939 6.469539 5.812101 7.441865 6.054749 30 H 7.333136 5.625003 5.199796 6.563966 4.848220 31 C 5.880951 4.439753 3.812755 5.457771 4.222295 32 C 5.455116 4.133351 3.253126 5.050589 4.381244 33 C 5.345390 4.182068 3.883295 5.286242 3.819079 34 C 4.265417 3.339251 2.503779 4.237170 3.998114 35 H 6.214669 4.808900 3.803346 5.595990 5.107503 36 C 4.154408 3.443510 3.319065 4.558290 3.423727 37 H 6.049159 4.892187 4.744521 5.979141 4.245113 38 C 3.407983 2.851310 2.479654 3.879109 3.432950 39 H 4.270413 3.559573 2.619179 4.242967 4.521479 40 H 4.070576 3.732577 3.909550 4.798061 3.592084 11 12 13 14 15 11 H 0.000000 12 H 1.806641 0.000000 13 C 2.191167 2.159102 0.000000 14 H 2.816731 2.246218 1.124772 0.000000 15 H 3.046976 2.804140 1.123676 1.800232 0.000000 16 C 2.602638 3.379354 1.523987 2.150314 2.171306 17 H 3.613442 4.118013 2.163811 2.326118 2.621820 18 H 2.286642 3.420013 2.180864 2.633591 3.096127 19 C 3.255378 4.302125 2.499142 3.422213 2.610260 20 H 2.779019 4.039879 2.713731 3.784821 2.866044 21 H 3.917820 4.598856 2.660290 3.545297 2.281078 22 C 4.462511 5.696002 3.890277 4.669388 4.035936 23 H 5.245148 6.399999 4.554932 5.399993 4.442368 24 H 4.983551 6.042304 4.089861 4.639078 4.263061 25 C 4.840179 6.372544 4.888542 5.661406 5.247743 26 H 5.636144 7.189394 5.718879 6.577980 5.934367 27 H 5.538798 7.014758 5.468530 6.080015 5.897400 28 C 4.221256 5.945889 4.936706 5.705731 5.519450 29 H 5.206802 6.972629 6.059091 6.821042 6.633648 30 H 3.995531 5.652850 4.741024 5.326121 5.500986 31 C 3.402362 5.178437 4.534151 5.435705 5.075573 32 C 3.824662 5.426095 4.704369 5.753674 4.952795 33 C 2.792696 4.568134 4.505915 5.277038 5.235680 34 C 3.594616 4.958844 4.654568 5.727974 4.796315 35 H 4.676737 6.200729 5.178799 6.243375 5.270125 36 C 2.520360 4.051800 4.502233 5.298078 5.134175 37 H 3.137749 4.834558 4.869782 5.461015 5.747187 38 C 2.907795 4.188042 4.487662 5.438490 4.822303 39 H 4.345099 5.469729 5.100736 6.203804 5.009881 40 H 2.692032 3.930028 4.855450 5.488279 5.574896 16 17 18 19 20 16 C 0.000000 17 H 1.122235 0.000000 18 H 1.119933 1.804654 0.000000 19 C 1.512961 2.162820 2.173688 0.000000 20 H 2.130832 3.072474 2.482885 1.119680 0.000000 21 H 2.139743 2.509390 3.087745 1.129082 1.806260 22 C 2.576905 2.795483 2.902845 1.508428 2.189856 23 H 3.443599 3.633474 3.938525 2.109247 2.627620 24 H 2.684718 2.432184 3.047449 2.137181 3.086127 25 C 3.516479 3.853527 3.356521 2.670525 2.884454 26 H 4.442744 4.809780 4.390020 3.333515 3.388603 27 H 3.982819 4.049652 3.731653 3.423155 3.850036 28 C 3.729957 4.330075 3.175509 3.214021 3.012282 29 H 4.852640 5.404062 4.260993 4.279604 4.032231 30 H 3.505027 3.995385 2.696175 3.461356 3.433193 31 C 3.711709 4.607164 3.227169 3.146111 2.455887 32 C 4.091697 5.033416 3.966893 3.115395 2.191956 33 C 3.985717 4.956582 3.272780 3.891548 3.151464 34 C 4.497050 5.550778 4.475223 3.672725 2.566498 35 H 4.426353 5.226840 4.465215 3.174379 2.475796 36 C 4.442520 5.521633 3.912589 4.383861 3.453893 37 H 4.265052 5.108851 3.335619 4.450485 3.909269 38 C 4.606638 5.724976 4.406397 4.224886 3.141007 39 H 5.074270 6.082458 5.246403 4.093015 3.045247 40 H 4.991906 6.039052 4.380573 5.190448 4.331840 21 22 23 24 25 21 H 0.000000 22 C 2.118188 0.000000 23 H 2.209740 1.131067 0.000000 24 H 2.557236 1.125501 1.805420 0.000000 25 C 3.516536 1.521388 2.127799 2.144439 0.000000 26 H 3.980663 2.139493 2.156838 2.860676 1.126974 27 H 4.233084 2.137785 2.774772 2.181027 1.128142 28 C 4.261053 2.684643 3.423360 3.355920 1.518126 29 H 5.277867 3.562839 4.130748 4.187210 2.135890 30 H 4.574300 3.081767 4.041714 3.455180 2.151652 31 C 4.128266 3.223940 3.825133 4.130191 2.559559 32 C 3.805820 3.319059 3.527496 4.405179 2.996024 33 C 4.887690 4.303602 5.040012 5.081600 3.765299 34 C 4.150520 4.318408 4.465962 5.387701 4.293645 35 H 3.697013 3.026055 2.921986 4.139792 2.722598 36 C 5.195097 5.136964 5.755687 5.979459 4.872773 37 H 5.518178 4.746923 5.619395 5.348932 4.082287 38 C 4.793416 5.101039 5.475188 6.064571 5.069615 39 H 4.301908 4.755710 4.664690 5.840445 4.908288 40 H 5.987294 6.031074 6.720606 6.788389 5.790663 26 27 28 29 30 26 H 0.000000 27 H 1.801740 0.000000 28 C 2.140571 2.111598 0.000000 29 H 2.320996 2.455236 1.128372 0.000000 30 H 3.047504 2.313695 1.128932 1.808268 0.000000 31 C 2.951499 3.447461 1.468385 2.117856 2.120165 32 C 2.998278 4.081038 2.507779 3.032426 3.382953 33 C 4.311025 4.495470 2.476513 3.024039 2.552874 34 C 4.338657 5.386602 3.766788 4.329622 4.470857 35 H 2.375318 3.820496 2.730863 3.126015 3.763776 36 C 5.334808 5.717942 3.750215 4.316113 3.891116 37 H 4.760429 4.575638 2.681259 3.107862 2.335828 38 C 5.341478 6.074150 4.252170 4.859283 4.666819 39 H 4.793081 6.032828 4.624872 5.158472 5.407666 40 H 6.331101 6.554022 4.602944 5.139782 4.546591 31 32 33 34 35 31 C 0.000000 32 C 1.402134 0.000000 33 C 1.405326 2.419325 0.000000 34 C 2.423059 1.396261 2.789327 0.000000 35 H 2.150112 1.076618 3.396166 2.146132 0.000000 36 C 2.427486 2.794302 1.392589 2.418429 3.870750 37 H 2.153806 3.395708 1.076187 3.865292 4.287895 38 C 2.804450 2.425323 2.421746 1.399149 3.397554 39 H 3.392448 2.141887 3.865057 1.076241 2.462352 40 H 3.399179 3.870092 2.141321 3.394514 4.946448 36 37 38 39 40 36 C 0.000000 37 H 2.140116 0.000000 38 C 1.404437 3.393491 0.000000 39 H 3.396054 4.940770 2.149583 0.000000 40 H 1.075883 2.459341 2.153557 4.287929 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): 0.7355009 0.4800650 0.3536839 Leave Link 202 at Thu May 7 12:15:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:15:49 2009, MaxMem= 157286400 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= 561.677699505 ECS= 6.585843419 EG= 0.706654647 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 568.970197571 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.4100490791 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:15:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:15:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:15:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:15:50 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.703084782340966E-01 DIIS: error= 2.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.703084782340966E-01 IErMin= 1 ErrMin= 2.54D-02 ErrMax= 2.54D-02 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02 IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-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=3.17D-03 MaxDP=5.22D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.808237169121639E-02 Delta-E= -0.078390849925 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.808237169121639E-02 IErMin= 2 ErrMin= 1.12D-02 ErrMax= 1.12D-02 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 2.03D-02 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: -0.638D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.566D+00 0.157D+01 RMSDP=2.18D-03 MaxDP=3.75D-02 DE=-7.84D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.262569266507171E-01 Delta-E= -0.018174554960 Rises=F Damp=F DIIS: error= 1.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.262569266507171E-01 IErMin= 3 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 7.91D-05 BMatP= 3.53D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: 0.182D+00-0.600D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.179D+00-0.590D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=6.74D-03 DE=-1.82D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.267068815034008E-01 Delta-E= -0.000449954853 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.267068815034008E-01 IErMin= 4 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 7.91D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.617D-01 0.209D+00-0.561D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.617D-01 0.208D+00-0.561D+00 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=5.61D-04 DE=-4.50D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.267126899757386E-01 Delta-E= -0.000005808472 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.267126899757386E-01 IErMin= 5 ErrMin= 2.76D-05 ErrMax= 2.76D-05 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.385D-01 0.112D+00-0.433D+00 0.135D+01 Coeff: 0.113D-01-0.385D-01 0.112D+00-0.433D+00 0.135D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=1.12D-04 DE=-5.81D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.267129514220414E-01 Delta-E= -0.000000261446 Rises=F Damp=F DIIS: error= 4.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.267129514220414E-01 IErMin= 6 ErrMin= 4.86D-06 ErrMax= 4.86D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-02 0.535D-02-0.173D-01 0.936D-01-0.480D+00 0.140D+01 Coeff: -0.155D-02 0.535D-02-0.173D-01 0.936D-01-0.480D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=2.30D-05 DE=-2.61D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.267129655931058E-01 Delta-E= -0.000000014171 Rises=F Damp=F DIIS: error= 9.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.267129655931058E-01 IErMin= 7 ErrMin= 9.43D-07 ErrMax= 9.43D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.757D-04 0.296D-03-0.926D-02 0.803D-01-0.382D+00 Coeff-Com: 0.131D+01 Coeff: -0.261D-04 0.757D-04 0.296D-03-0.926D-02 0.803D-01-0.382D+00 Coeff: 0.131D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.24D-07 MaxDP=8.77D-06 DE=-1.42D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.267129664741788E-01 Delta-E= -0.000000000881 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.267129664741788E-01 IErMin= 8 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.467D-03 0.124D-02-0.302D-02 0.152D-03 0.691D-01 Coeff-Com: -0.624D+00 0.156D+01 Coeff: 0.137D-03-0.467D-03 0.124D-02-0.302D-02 0.152D-03 0.691D-01 Coeff: -0.624D+00 0.156D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=6.24D-06 DE=-8.81D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.267129667171275E-01 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.267129667171275E-01 IErMin= 9 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-04 0.140D-03-0.432D-03 0.208D-02-0.991D-02 0.245D-01 Coeff-Com: 0.657D-01-0.752D+00 0.167D+01 Coeff: -0.413D-04 0.140D-03-0.432D-03 0.208D-02-0.991D-02 0.245D-01 Coeff: 0.657D-01-0.752D+00 0.167D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.13D-06 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.267129667907966E-01 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.267129667907966E-01 IErMin=10 ErrMin= 1.09D-07 ErrMax= 1.09D-07 EMaxC= 1.00D-01 BMatC= 8.90D-13 BMatP= 4.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-05-0.102D-04 0.443D-04-0.288D-03 0.192D-02-0.844D-02 Coeff-Com: 0.396D-01-0.232D-01-0.455D+00 0.145D+01 Coeff: 0.267D-05-0.102D-04 0.443D-04-0.288D-03 0.192D-02-0.844D-02 Coeff: 0.396D-01-0.232D-01-0.455D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.97D-08 MaxDP=1.74D-06 DE=-7.37D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.267129667988684E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.267129667988684E-01 IErMin=11 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 8.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-06 0.800D-06-0.532D-06-0.418D-04 0.298D-03-0.137D-02 Coeff-Com: 0.399D-02 0.202D-01-0.411D-01-0.230D+00 0.125D+01 Coeff: -0.244D-06 0.800D-06-0.532D-06-0.418D-04 0.298D-03-0.137D-02 Coeff: 0.399D-02 0.202D-01-0.411D-01-0.230D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=4.12D-07 DE=-8.07D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.267129668000052E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.68D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.267129668000052E-01 IErMin=12 ErrMin= 6.68D-09 ErrMax= 6.68D-09 EMaxC= 1.00D-01 BMatC= 9.28D-15 BMatP= 1.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-06-0.441D-06 0.970D-06 0.603D-05-0.577D-04 0.260D-03 Coeff-Com: -0.152D-02 0.796D-03 0.741D-02 0.600D-02-0.275D+00 0.126D+01 Coeff: 0.127D-06-0.441D-06 0.970D-06 0.603D-05-0.577D-04 0.260D-03 Coeff: -0.152D-02 0.796D-03 0.741D-02 0.600D-02-0.275D+00 0.126D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=8.24D-08 DE=-1.14D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.33D-09 MaxDP=8.24D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.267129668000E-01 A.U. after 13 cycles Convg = 0.5330D-08 -V/T = 0.9998 KE=-1.437338964338D+02 PE=-1.109674702501D+03 EE= 5.969718368888D+02 Leave Link 502 at Thu May 7 12:15:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:15:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:15:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:15:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.52548822D-02 5.14253091D-02-9.05880831D-02 Cartesian Forces: Max 0.017275213 RMS 0.005546125 Leave Link 716 at Thu May 7 12:15:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:15:51 2009, MaxMem= 157286400 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 203.3224702288 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:15:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.878D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:15:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:15:52 2009, MaxMem= 157286400 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= -231.081099521499 Leave Link 401 at Thu May 7 12:15:53 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:15:57 2009, MaxMem= 157286400 cpu: 3.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000143 CU -0.000362 UV -0.000139 TOTAL -230.769889 ITN= 1 MaxIt= 64 E= -230.7692453300 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7700659801 DE=-8.21D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7701635211 DE=-9.75D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7701795417 DE=-1.60D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7701832608 DE=-3.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7701843253 DE=-1.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7701846712 DE=-3.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7701847960 DE=-1.25D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7701848459 DE=-4.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7701848681 DE=-2.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7701848788 DE=-1.08D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7701848845 DE=-5.64D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7701848876 ( 1) 0.9375926 ( 3)-0.1551934 ( 69)-0.1486759 ( 28) 0.1388086 ( 24)-0.1168153 ( 21)-0.1124772 ( 64)-0.1121258 ( 101)-0.0421313 ( 29)-0.0414254 ( 60)-0.0394983 ( 110) 0.0339951 ( 31)-0.0339560 ( 26) 0.0336602 ( 14)-0.0330178 ( 11)-0.0329239 ( 40)-0.0325553 ( 78)-0.0317273 ( 105) 0.0267091 ( 154)-0.0261174 ( 98) 0.0145318 ( 171) 0.0143646 ( 57)-0.0129793 ( 74)-0.0127858 ( 150)-0.0125576 ( 32) 0.0106891 ( 93)-0.0104940 ( 157) 0.0104905 ( 112) 0.0104479 ( 126) 0.0102618 ( 116) 0.0102090 ( 153) 0.0099252 ( 135) 0.0094025 ( 158) 0.0089150 ( 67) 0.0076482 ( 114) 0.0072384 ( 146) 0.0071559 ( 55) 0.0067475 ( 122)-0.0067061 ( 66)-0.0066165 ( 84)-0.0060141 ( 51) 0.0059691 ( 139)-0.0055454 ( 61)-0.0055298 ( 175)-0.0049535 ( 70) 0.0045603 ( 113) 0.0043838 ( 108) 0.0040169 ( 119) 0.0036876 ( 23) 0.0036390 ( 96) 0.0035653 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195828D+01 2 0.334796D-06 0.189757D+01 3 -0.906649D-07 -0.517208D-07 0.189352D+01 4 -0.156698D-06 0.667774D-06 -0.732444D-06 0.107820D+00 5 -0.243770D-06 -0.272076D-06 -0.582559D-06 0.403059D-08 0.391511D-01 6 0.303980D-06 -0.918722D-07 -0.256297D-06 -0.566377D-07 0.479710D-06 6 6 0.103667D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:16:30 2009, MaxMem= 157286400 cpu: 32.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:16:30 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433987 TIMES. Leave Link 702 at Thu May 7 12:16:33 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876599 KCalc= 0 KAssym= 607210 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:16:42 2009, MaxMem= 157286400 cpu: 7.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.26215548D-02 4.84113776D-02-1.10819764D-01 Cartesian Forces: Max 0.018648553 RMS 0.003330615 Leave Link 716 at Thu May 7 12:16:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:16:42 2009, MaxMem= 157286400 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= 85.974972074 ECS= 2.336536499 EG= 0.203071980 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.514580552 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 119.7990023866 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:16:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:16:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:16:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:16:43 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.446417231585059E-01 DIIS: error= 3.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.446417231585059E-01 IErMin= 1 ErrMin= 3.16D-03 ErrMax= 3.16D-03 EMaxC= 1.00D-01 BMatC= 3.36D-04 BMatP= 3.36D-04 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-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=1.11D-03 MaxDP=5.80D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.434797913950433E-01 Delta-E= -0.001161931763 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.434797913950433E-01 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.36D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.551D+00 0.155D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.545D+00 0.154D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.59D-04 MaxDP=3.88D-03 DE=-1.16D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.432243357063697E-01 Delta-E= -0.000255455689 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.432243357063697E-01 IErMin= 3 ErrMin= 1.65D-04 ErrMax= 1.65D-04 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.218D+00-0.709D+00 0.149D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.218D+00-0.708D+00 0.149D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=6.90D-04 DE=-2.55D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.432145474438244E-01 Delta-E= -0.000009788263 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.432145474438244E-01 IErMin= 4 ErrMin= 3.85D-05 ErrMax= 3.85D-05 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D+00 0.375D+00-0.901D+00 0.164D+01 Coeff: -0.113D+00 0.375D+00-0.901D+00 0.164D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=1.88D-04 DE=-9.79D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.432141458641695E-01 Delta-E= -0.000000401580 Rises=F Damp=F DIIS: error= 3.27D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.432141458641695E-01 IErMin= 5 ErrMin= 3.27D-06 ErrMax= 3.27D-06 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 6.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.884D-01 0.216D+00-0.457D+00 0.130D+01 Coeff: 0.265D-01-0.884D-01 0.216D+00-0.457D+00 0.130D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=2.15D-05 DE=-4.02D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.432141410650502E-01 Delta-E= -0.000000004799 Rises=F Damp=F DIIS: error= 8.10D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.432141410650502E-01 IErMin= 6 ErrMin= 8.10D-07 ErrMax= 8.10D-07 EMaxC= 1.00D-01 BMatC= 4.01D-11 BMatP= 8.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.717D-02 0.239D-01-0.588D-01 0.130D+00-0.476D+00 0.139D+01 Coeff: -0.717D-02 0.239D-01-0.588D-01 0.130D+00-0.476D+00 0.139D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=8.09D-07 MaxDP=4.08D-06 DE=-4.80D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.432141408010409E-01 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.432141408010409E-01 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 3.22D-12 BMatP= 4.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.183D-02 0.453D-02-0.112D-01 0.670D-01-0.475D+00 Coeff-Com: 0.142D+01 Coeff: 0.548D-03-0.183D-02 0.453D-02-0.112D-01 0.670D-01-0.475D+00 Coeff: 0.142D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.41D-06 DE=-2.64D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.432141407762003E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.432141407762003E-01 IErMin= 8 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 3.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.683D-03 0.167D-02-0.304D-02-0.134D-02 0.121D+00 Coeff-Com: -0.588D+00 0.147D+01 Coeff: 0.205D-03-0.683D-03 0.167D-02-0.304D-02-0.134D-02 0.121D+00 Coeff: -0.588D+00 0.147D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.66D-08 MaxDP=3.79D-07 DE=-2.48D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.432141407744240E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.432141407744240E-01 IErMin= 9 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.86D-14 BMatP= 1.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-03 0.586D-03-0.144D-02 0.280D-02-0.344D-02-0.503D-01 Coeff-Com: 0.298D+00-0.961D+00 0.171D+01 Coeff: -0.175D-03 0.586D-03-0.144D-02 0.280D-02-0.344D-02-0.503D-01 Coeff: 0.298D+00-0.961D+00 0.171D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.90D-07 DE=-1.78D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.432141407741540E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.03D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.432141407741540E-01 IErMin=10 ErrMin= 7.03D-09 ErrMax= 7.03D-09 EMaxC= 1.00D-01 BMatC= 2.37D-15 BMatP= 1.86D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.978D-04-0.326D-03 0.798D-03-0.157D-02 0.224D-02 0.239D-01 Coeff-Com: -0.150D+00 0.520D+00-0.118D+01 0.178D+01 Coeff: 0.978D-04-0.326D-03 0.798D-03-0.157D-02 0.224D-02 0.239D-01 Coeff: -0.150D+00 0.520D+00-0.118D+01 0.178D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=8.62D-08 DE=-2.70D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.432141407742535E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.03D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.432141407741540E-01 IErMin=11 ErrMin= 3.03D-09 ErrMax= 3.03D-09 EMaxC= 1.00D-01 BMatC= 3.64D-16 BMatP= 2.37D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-04 0.127D-03-0.310D-03 0.610D-03-0.956D-03-0.797D-02 Coeff-Com: 0.526D-01-0.191D+00 0.500D+00-0.116D+01 0.180D+01 Coeff: -0.382D-04 0.127D-03-0.310D-03 0.610D-03-0.956D-03-0.797D-02 Coeff: 0.526D-01-0.191D+00 0.500D+00-0.116D+01 0.180D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.94D-09 MaxDP=4.14D-08 DE= 9.95D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.94D-09 MaxDP=4.14D-08 DE= 9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.432141407743E-01 A.U. after 12 cycles Convg = 0.5943D-08 -V/T = 1.0009 KE=-4.959049692546D+01 PE=-1.690939014748D+02 EE= 9.892861015444D+01 Leave Link 502 at Thu May 7 12:16:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:16:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:16:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:16:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.18971720D-02 5.43091822D-02-1.27484988D-01 Cartesian Forces: Max 0.033331103 RMS 0.007604928 Leave Link 716 at Thu May 7 12:16:45 2009, MaxMem= 157286400 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: 0.043214140774 ONIOM: gridpoint 2 method: high system: model energy: -230.770184887581 ONIOM: gridpoint 3 method: low system: real energy: -0.026712966800 ONIOM: extrapolated energy = -230.840111995156 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.59792649D-02 4.55275045D-02-7.39228593D-02 ONIOM: Dipole moment (Debye): X= 0.2185 Y= 0.1157 Z= -0.1879 Tot= 0.3106 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:16:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.59792649D-02 4.55275045D-02-7.39228593D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005001529 -0.001198844 -0.001269967 2 1 -0.000663778 0.000269089 0.000104233 3 1 -0.000034167 -0.000192435 -0.000724761 4 6 -0.000325835 -0.000416811 0.000246229 5 1 -0.000273654 0.000232032 0.000325407 6 1 0.000213722 0.000180639 -0.000067325 7 6 0.001361275 0.002475673 -0.001448849 8 1 0.000393112 0.000369507 -0.002750779 9 1 0.000189937 -0.000751564 -0.000284736 10 6 0.000665558 -0.004010172 -0.000232129 11 1 0.001936066 0.000300333 -0.000844350 12 1 -0.000500749 0.000871639 -0.000142548 13 6 0.001117024 0.003127908 0.001848005 14 1 -0.000171142 -0.000377260 0.000407953 15 1 -0.001420034 0.000491542 0.001111303 16 6 -0.000007464 -0.000576470 -0.000965898 17 1 0.000072221 0.000142186 0.000014654 18 1 -0.000220968 -0.000297914 0.000570377 19 6 -0.002559295 -0.000200366 -0.002692281 20 1 0.001623807 -0.001555494 -0.000394935 21 1 -0.001243690 -0.000030773 0.000290368 22 6 0.001930973 0.002003644 0.000968168 23 1 0.000980543 0.001741302 0.000656472 24 1 -0.000305668 0.000456123 -0.000399290 25 6 -0.001529431 -0.002349266 0.000890110 26 1 -0.000928114 0.000140178 -0.000258203 27 1 0.000520465 -0.001169015 0.000182458 28 6 0.002189175 0.002757503 -0.000515688 29 1 -0.000158975 0.000568369 0.000076382 30 1 -0.000380508 -0.001053127 -0.000099023 31 6 -0.000862720 -0.000631040 -0.000571615 32 6 -0.000171540 -0.000412558 0.000880508 33 6 0.000097216 -0.000375934 -0.000185049 34 6 0.002130074 -0.002384353 0.002503569 35 1 -0.000402336 -0.000192924 0.000108998 36 6 0.001555730 0.000750127 -0.002141785 37 1 -0.000008140 -0.000079287 -0.000153896 38 6 0.000514977 0.001639513 0.004578477 39 1 -0.000180133 -0.000055330 0.000513261 40 1 -0.000142008 -0.000206368 -0.000133824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005001529 RMS 0.001296302 Leave Link 716 at Thu May 7 12:16:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005339421 RMS 0.001179127 Search for a local minimum. Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11791D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00273 0.00292 0.00364 0.00468 Eigenvalues --- 0.00590 0.00979 0.01159 0.01643 0.01686 Eigenvalues --- 0.01742 0.01893 0.01987 0.02060 0.02313 Eigenvalues --- 0.02340 0.02445 0.02543 0.02689 0.03169 Eigenvalues --- 0.03331 0.03516 0.03558 0.03751 0.04245 Eigenvalues --- 0.04530 0.04552 0.04601 0.04677 0.04764 Eigenvalues --- 0.04830 0.05048 0.05085 0.05226 0.05543 Eigenvalues --- 0.06368 0.06536 0.07598 0.08018 0.08203 Eigenvalues --- 0.08424 0.08606 0.08694 0.08795 0.09056 Eigenvalues --- 0.09567 0.10083 0.10163 0.10194 0.10792 Eigenvalues --- 0.12138 0.12273 0.12625 0.12896 0.13300 Eigenvalues --- 0.13461 0.13951 0.14430 0.15860 0.15905 Eigenvalues --- 0.15940 0.15968 0.17284 0.20699 0.21153 Eigenvalues --- 0.21921 0.22010 0.22633 0.22787 0.23243 Eigenvalues --- 0.24229 0.24652 0.25611 0.26812 0.27209 Eigenvalues --- 0.27760 0.27943 0.28392 0.29118 0.30017 Eigenvalues --- 0.30657 0.32620 0.34675 0.36730 0.36963 Eigenvalues --- 0.37091 0.37202 0.37215 0.37224 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37252 0.37312 0.37459 0.37619 Eigenvalues --- 0.38017 0.39826 0.41156 0.44271 0.45965 Eigenvalues --- 0.47183 0.49731 0.58249 0.635891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10502312D-03 EMin= 3.91282228D-04 Quartic linear search produced a step of 0.01135. Iteration 1 RMS(Cart)= 0.07636830 RMS(Int)= 0.00202052 Iteration 2 RMS(Cart)= 0.00307740 RMS(Int)= 0.00030026 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00030025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12467 -0.00031 0.00003 0.00365 0.00369 2.12836 R2 2.12386 -0.00025 0.00000 0.00011 0.00011 2.12397 R3 2.88316 0.00324 0.00000 0.00469 0.00476 2.88792 R4 2.77425 0.00534 -0.00006 0.00441 0.00426 2.77851 R5 2.11943 0.00036 0.00000 0.00058 0.00058 2.12001 R6 2.11994 -0.00013 -0.00002 -0.00102 -0.00105 2.11889 R7 2.87058 0.00338 -0.00002 0.00672 0.00701 2.87759 R8 2.12488 -0.00148 0.00003 0.00044 0.00047 2.12535 R9 2.11825 0.00046 -0.00002 -0.00074 -0.00076 2.11748 R10 2.87498 0.00002 0.00008 0.00167 0.00173 2.87671 R11 2.12502 -0.00101 -0.00002 -0.00210 -0.00211 2.12290 R12 2.11893 0.00091 0.00003 0.00469 0.00472 2.12365 R13 2.87109 -0.00191 0.00000 -0.01445 -0.01415 2.85694 R14 2.12551 -0.00056 0.00010 0.00799 0.00809 2.13360 R15 2.12344 -0.00139 0.00000 -0.00363 -0.00363 2.11981 R16 2.87992 -0.00107 -0.00005 -0.01211 -0.01206 2.86786 R17 2.12072 0.00012 0.00003 0.00231 0.00234 2.12306 R18 2.11637 0.00033 0.00002 0.00266 0.00268 2.11904 R19 2.85908 0.00002 -0.00002 -0.00638 -0.00627 2.85281 R20 2.11589 -0.00098 0.00001 0.00242 0.00242 2.11831 R21 2.13366 -0.00059 0.00000 -0.00159 -0.00159 2.13207 R22 2.85052 0.00263 -0.00005 -0.00259 -0.00249 2.84803 R23 2.13741 -0.00138 0.00002 0.00039 0.00041 2.13782 R24 2.12689 0.00013 -0.00002 -0.00239 -0.00241 2.12448 R25 2.87501 0.00118 0.00000 -0.00179 -0.00195 2.87306 R26 2.12967 -0.00037 -0.00001 -0.00150 -0.00151 2.12816 R27 2.13188 -0.00026 0.00001 0.00112 0.00114 2.13301 R28 2.86884 -0.00017 -0.00003 -0.00400 -0.00436 2.86449 R29 2.13231 -0.00002 0.00000 -0.00053 -0.00053 2.13178 R30 2.13337 -0.00104 0.00002 0.00254 0.00256 2.13593 R31 2.77485 0.00095 -0.00004 -0.00187 -0.00208 2.77276 R32 2.64965 0.00051 0.00001 0.00020 0.00025 2.64990 R33 2.65568 -0.00061 0.00000 0.00139 0.00125 2.65693 R34 2.63855 -0.00003 -0.00001 0.00102 0.00092 2.63947 R35 2.03451 -0.00017 0.00000 -0.00007 -0.00007 2.03445 R36 2.63161 -0.00093 0.00000 -0.00117 -0.00123 2.63039 R37 2.03370 -0.00013 0.00000 0.00021 0.00021 2.03391 R38 2.64401 0.00340 -0.00002 0.00378 0.00362 2.64762 R39 2.03380 -0.00016 0.00001 0.00030 0.00030 2.03410 R40 2.65400 -0.00113 -0.00002 -0.00096 -0.00089 2.65311 R41 2.03312 -0.00001 0.00000 0.00037 0.00037 2.03349 A1 1.87243 -0.00064 0.00000 -0.00253 -0.00262 1.86981 A2 1.89979 0.00182 0.00000 0.00286 0.00289 1.90268 A3 1.92272 0.00097 0.00003 0.00415 0.00450 1.92722 A4 1.90282 -0.00058 0.00008 -0.00313 -0.00267 1.90016 A5 1.92478 0.00134 0.00000 -0.00415 -0.00403 1.92074 A6 1.93981 -0.00284 -0.00011 0.00263 0.00176 1.94157 A7 1.90117 -0.00255 0.00003 -0.00637 -0.00632 1.89485 A8 1.88471 -0.00046 0.00008 0.00638 0.00662 1.89133 A9 1.97676 0.00487 -0.00023 0.00709 0.00648 1.98324 A10 1.86807 0.00074 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1.84551 0.00034 -0.00001 0.00427 0.00463 1.85014 A48 1.87238 -0.00027 0.00013 0.00800 0.00883 1.88121 A49 1.86450 0.00122 0.00017 0.01761 0.01841 1.88291 A50 1.86117 -0.00068 0.00002 -0.00220 -0.00176 1.85941 A51 2.16549 -0.00101 -0.00027 -0.02501 -0.02739 2.13810 A52 1.85112 -0.00022 0.00004 0.00314 0.00291 1.85403 A53 1.86959 0.00055 0.00007 0.01060 0.01147 1.88106 A54 1.83105 0.00016 0.00001 -0.00134 -0.00099 1.83007 A55 1.86214 0.00101 0.00002 0.00187 0.00260 1.86474 A56 1.88225 -0.00195 0.00004 -0.00269 -0.00233 1.87992 A57 2.05883 0.00242 -0.00026 -0.00757 -0.00959 2.04924 A58 1.85817 0.00015 0.00005 0.00194 0.00177 1.85995 A59 1.89510 -0.00167 0.00010 0.00461 0.00537 1.90047 A60 1.89765 -0.00012 0.00007 0.00265 0.00310 1.90075 A61 2.12494 0.00218 -0.00010 0.00200 0.00158 2.12652 A62 2.07726 -0.00251 0.00007 -0.00068 -0.00049 2.07677 A63 2.07741 0.00034 0.00001 -0.00206 -0.00191 2.07550 A64 2.09379 -0.00034 -0.00001 0.00032 0.00030 2.09409 A65 2.08994 0.00050 0.00000 0.00310 0.00310 2.09304 A66 2.09209 -0.00014 0.00000 -0.00225 -0.00231 2.08978 A67 2.10072 0.00043 0.00000 0.00245 0.00225 2.10297 A68 2.09187 -0.00019 0.00000 -0.00117 -0.00107 2.09080 A69 2.08822 -0.00029 0.00000 -0.00139 -0.00131 2.08691 A70 2.10075 -0.00058 0.00000 0.00144 0.00126 2.10201 A71 2.08563 0.00016 -0.00002 -0.00362 -0.00358 2.08205 A72 2.09400 0.00038 0.00002 0.00152 0.00160 2.09560 A73 2.09360 0.00027 -0.00001 0.00085 0.00085 2.09445 A74 2.09061 0.00010 -0.00001 -0.00169 -0.00173 2.08888 A75 2.09318 -0.00038 0.00001 0.00130 0.00130 2.09449 A76 2.09363 0.00331 -0.00006 -0.00063 -0.00071 2.09292 A77 2.10057 -0.00319 0.00004 0.00179 0.00166 2.10223 A78 2.08085 -0.00022 0.00002 -0.00260 -0.00248 2.07837 D1 2.79677 -0.00045 -0.00094 -0.00302 -0.00383 2.79295 D2 0.77383 0.00027 -0.00093 0.00605 0.00523 0.77906 D3 -1.35005 -0.00053 -0.00100 -0.00669 -0.00753 -1.35759 D4 0.75947 -0.00039 -0.00098 0.00014 -0.00082 0.75865 D5 -1.26348 0.00033 -0.00097 0.00922 0.00824 -1.25524 D6 2.89583 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0.03203 0.02987 2.28118 D25 0.97360 0.00024 -0.00023 -0.01188 -0.01211 0.96149 D26 -1.04996 -0.00006 -0.00013 -0.00685 -0.00697 -1.05693 D27 3.12883 -0.00120 0.00004 -0.00819 -0.00822 3.12062 D28 -1.15337 -0.00007 -0.00021 -0.01365 -0.01384 -1.16721 D29 3.10626 -0.00036 -0.00011 -0.00862 -0.00870 3.09756 D30 1.00187 -0.00151 0.00006 -0.00996 -0.00995 0.99192 D31 3.08714 0.00057 -0.00020 -0.00996 -0.01011 3.07703 D32 1.06359 0.00028 -0.00010 -0.00494 -0.00497 1.05861 D33 -1.04081 -0.00087 0.00007 -0.00628 -0.00622 -1.04703 D34 2.34970 -0.00011 0.00345 0.04751 0.05112 2.40083 D35 0.32359 -0.00017 0.00359 0.04761 0.05133 0.37493 D36 -1.83944 -0.00014 0.00325 0.02884 0.03225 -1.80719 D37 -1.80433 0.00036 0.00357 0.04863 0.05229 -1.75204 D38 2.45274 0.00030 0.00371 0.04872 0.05250 2.50524 D39 0.28971 0.00033 0.00336 0.02996 0.03342 0.32313 D40 0.24893 -0.00066 0.00366 0.04657 0.05026 0.29919 D41 -1.77718 -0.00072 0.00381 0.04667 0.05047 -1.72671 D42 2.34298 -0.00069 0.00346 0.02790 0.03138 2.37436 D43 -2.74659 -0.00040 0.00026 -0.00136 -0.00091 -2.74750 D44 -0.70031 -0.00053 0.00014 -0.01201 -0.01165 -0.71197 D45 1.43720 -0.00119 0.00025 -0.00892 -0.00842 1.42878 D46 -0.64706 -0.00004 0.00008 -0.01710 -0.01696 -0.66402 D47 1.39922 -0.00017 -0.00005 -0.02775 -0.02770 1.37152 D48 -2.74645 -0.00082 0.00007 -0.02466 -0.02447 -2.77092 D49 1.36185 0.00067 -0.00010 -0.01671 -0.01674 1.34510 D50 -2.87506 0.00054 -0.00022 -0.02736 -0.02749 -2.90255 D51 -0.73755 -0.00011 -0.00011 -0.02427 -0.02425 -0.76180 D52 -1.06078 -0.00011 -0.00129 -0.05693 -0.05798 -1.11876 D53 0.93685 0.00005 -0.00128 -0.05206 -0.05311 0.88373 D54 3.01075 0.00077 -0.00132 -0.04113 -0.04199 2.96876 D55 3.12994 -0.00064 -0.00130 -0.06365 -0.06490 3.06504 D56 -1.15563 -0.00048 -0.00128 -0.05878 -0.06003 -1.21565 D57 0.91828 0.00024 -0.00132 -0.04785 -0.04890 0.86937 D58 1.07477 -0.00021 -0.00121 -0.05748 -0.05863 1.01614 D59 3.07239 -0.00006 -0.00120 -0.05261 -0.05376 3.01863 D60 -1.13689 0.00067 -0.00123 -0.04168 -0.04263 -1.17953 D61 -2.68212 -0.00062 0.00135 -0.00186 -0.00063 -2.68275 D62 -0.71000 -0.00065 0.00139 0.00377 0.00535 -0.70465 D63 1.48554 -0.00106 0.00149 0.00537 0.00694 1.49248 D64 1.43200 -0.00053 0.00148 0.01076 0.01213 1.44412 D65 -2.87907 -0.00056 0.00152 0.01640 0.01811 -2.86097 D66 -0.68353 -0.00097 0.00162 0.01799 0.01970 -0.66383 D67 -0.59593 -0.00005 0.00131 0.00562 0.00686 -0.58907 D68 1.37619 -0.00008 0.00135 0.01125 0.01284 1.38902 D69 -2.71145 -0.00049 0.00145 0.01284 0.01443 -2.69703 D70 2.01837 -0.00034 -0.00234 -0.10661 -0.10917 1.90920 D71 -2.29116 -0.00035 -0.00221 -0.09605 -0.09820 -2.38936 D72 -0.16607 -0.00156 -0.00239 -0.11939 -0.12162 -0.28769 D73 -0.09278 -0.00077 -0.00222 -0.10110 -0.10341 -0.19619 D74 1.88087 -0.00078 -0.00209 -0.09053 -0.09244 1.78843 D75 -2.27722 -0.00199 -0.00228 -0.11387 -0.11587 -2.39308 D76 -2.06701 -0.00048 -0.00224 -0.10213 -0.10466 -2.17167 D77 -0.09336 -0.00048 -0.00211 -0.09156 -0.09369 -0.18705 D78 2.03173 -0.00170 -0.00230 -0.11490 -0.11711 1.91462 D79 2.95471 0.00207 0.00207 0.12817 0.12993 3.08464 D80 -1.33806 0.00182 0.00215 0.13005 0.13213 -1.20593 D81 0.81842 0.00179 0.00210 0.12576 0.12734 0.94576 D82 0.77248 0.00056 0.00197 0.11240 0.11444 0.88693 D83 2.76289 0.00031 0.00206 0.11427 0.11665 2.87954 D84 -1.36381 0.00028 0.00200 0.10998 0.11185 -1.25196 D85 -1.18984 0.00051 0.00189 0.10505 0.10680 -1.08305 D86 0.80057 0.00025 0.00198 0.10693 0.10900 0.90956 D87 2.95705 0.00023 0.00192 0.10264 0.10420 3.06125 D88 0.53028 0.00247 -0.00038 0.00425 0.00415 0.53443 D89 -2.51970 0.00230 -0.00007 0.01376 0.01429 -2.50541 D90 -1.58919 0.00077 -0.00030 0.00337 0.00315 -1.58604 D91 1.64402 0.00059 0.00001 0.01287 0.01329 1.65730 D92 2.67903 0.00155 -0.00045 -0.00281 -0.00353 2.67550 D93 -0.37095 0.00137 -0.00014 0.00669 0.00661 -0.36434 D94 -2.87842 0.00021 0.00024 0.00140 0.00212 -2.87630 D95 0.13289 0.00032 0.00019 0.01151 0.01202 0.14491 D96 0.17155 0.00023 -0.00007 -0.00803 -0.00794 0.16361 D97 -3.10032 0.00035 -0.00012 0.00207 0.00196 -3.09836 D98 2.92017 -0.00062 -0.00023 -0.01263 -0.01342 2.90675 D99 -0.14703 0.00013 -0.00024 -0.01090 -0.01142 -0.15844 D100 -0.13234 -0.00089 0.00008 -0.00360 -0.00377 -0.13610 D101 3.08365 -0.00015 0.00006 -0.00187 -0.00176 3.08189 D102 -0.04752 0.00052 0.00002 0.01449 0.01462 -0.03291 D103 3.01361 -0.00007 -0.00005 0.00509 0.00490 3.01851 D104 -3.05867 0.00035 0.00007 0.00397 0.00433 -3.05434 D105 0.00246 -0.00023 0.00000 -0.00543 -0.00538 -0.00292 D106 -0.03143 0.00060 -0.00003 0.00832 0.00839 -0.02303 D107 -3.05750 0.00068 0.00000 0.00370 0.00394 -3.05356 D108 3.03593 -0.00014 -0.00002 0.00660 0.00640 3.04233 D109 0.00985 -0.00005 0.00002 0.00198 0.00195 0.01180 D110 2.88862 -0.00174 0.00002 -0.02150 -0.02187 2.86675 D111 -0.11673 -0.00065 0.00002 -0.00961 -0.00983 -0.12656 D112 -0.17213 -0.00114 0.00009 -0.01181 -0.01184 -0.18397 D113 3.10570 -0.00005 0.00009 0.00007 0.00020 3.10590 D114 -2.84881 0.00069 -0.00001 0.01023 0.01053 -2.83828 D115 0.15599 0.00012 -0.00002 -0.00190 -0.00176 0.15423 D116 0.17709 0.00063 -0.00005 0.01466 0.01479 0.19189 D117 -3.10129 0.00006 -0.00005 0.00253 0.00250 -3.09879 Item Value Threshold Converged? Maximum Force 0.005339 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.307723 0.001800 NO RMS Displacement 0.076585 0.001200 NO Predicted change in Energy=-2.057036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:16:46 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.339231 1.267896 1.635659 2 1 0 -0.292797 0.176280 1.362309 3 1 0 -1.381547 1.473272 2.002638 4 6 0 -0.081778 2.106029 0.383973 5 1 0 -0.479422 3.140403 0.558677 6 1 0 -0.678350 1.672248 -0.460526 7 6 0 1.387880 2.183696 -0.006986 8 1 0 1.983899 1.413727 0.555887 9 1 0 1.498682 1.958231 -1.098985 10 6 0 1.969084 3.561087 0.279999 11 1 0 1.785570 3.792834 1.363800 12 1 0 1.393499 4.313336 -0.324754 13 6 0 3.435978 3.698275 -0.059144 14 1 0 3.582841 4.697703 -0.563465 15 1 0 3.748924 2.919855 -0.803766 16 6 0 4.361486 3.667228 1.143184 17 1 0 5.325892 4.173108 0.867141 18 1 0 3.910967 4.257828 1.983213 19 6 0 4.647322 2.253910 1.590236 20 1 0 3.675303 1.812563 1.932215 21 1 0 4.973502 1.670395 0.681365 22 6 0 5.729793 2.078931 2.624171 23 1 0 6.133091 1.033113 2.471130 24 1 0 6.575185 2.777127 2.375734 25 6 0 5.445470 2.204966 4.112377 26 1 0 5.520026 1.177308 4.566940 27 1 0 6.293561 2.806485 4.551669 28 6 0 4.187148 2.858105 4.648797 29 1 0 4.218360 2.754556 5.771691 30 1 0 4.251720 3.964177 4.425220 31 6 0 2.900744 2.348673 4.160372 32 6 0 2.730619 1.008710 3.783674 33 6 0 1.844989 3.253183 3.950511 34 6 0 1.612950 0.630238 3.036361 35 1 0 3.513111 0.294039 3.973362 36 6 0 0.715636 2.866721 3.234476 37 1 0 1.939322 4.272037 4.284364 38 6 0 0.636611 1.574229 2.691950 39 1 0 1.549497 -0.374667 2.655866 40 1 0 -0.047794 3.591552 3.011450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126277 0.000000 3 H 1.123956 1.810410 0.000000 4 C 1.528223 2.173844 2.170220 0.000000 5 H 2.164677 3.076797 2.382892 1.121861 0.000000 6 H 2.161594 2.389414 2.569290 1.121268 1.798284 7 C 2.553406 2.954549 3.494712 1.522753 2.173035 8 H 2.565951 2.713842 3.663723 2.185374 3.008217 9 H 3.366416 3.527424 4.260395 2.172294 2.838709 10 C 3.524891 4.212413 4.307341 2.516752 2.499964 11 H 3.311193 4.171220 3.977324 2.700437 2.490799 12 H 4.015006 4.775459 4.602564 2.747898 2.379928 13 C 4.799093 5.322475 5.692989 3.886671 4.002910 14 H 5.655295 6.258789 6.451897 4.587357 4.492924 15 H 5.039124 5.343650 6.024138 4.092349 4.447899 16 C 5.300572 5.822121 6.207619 4.770361 4.904446 17 H 6.412838 6.912995 7.319030 5.809403 5.904516 18 H 5.208135 5.892044 5.980370 4.809347 4.749048 19 C 5.083305 5.364073 6.093171 4.882758 5.304101 20 H 4.062153 4.329900 5.068709 4.074167 4.572910 21 H 5.412745 5.516337 6.493941 5.082723 5.648925 22 C 6.202257 6.440806 7.164097 6.228450 6.629280 23 H 6.530244 6.576906 7.542082 6.643190 7.198852 24 H 7.115802 7.413543 8.071482 6.980878 7.293912 25 C 6.361996 6.678784 7.182934 6.667928 6.971957 26 H 6.552214 6.712722 7.368511 7.052655 7.477519 27 H 7.407044 7.776253 8.196481 7.648874 7.869485 28 C 5.665322 6.169530 6.319042 6.080960 6.211736 29 H 6.331552 6.814741 6.870692 6.923820 7.028055 30 H 6.010691 6.661998 6.618701 6.209960 6.165425 31 C 4.247316 4.769398 4.874440 4.818247 5.002456 32 C 3.755679 3.961943 4.505310 4.546609 5.024847 33 C 3.751096 4.553707 4.168073 4.212907 4.113410 34 C 2.485877 2.576898 3.278156 3.476381 4.100960 35 H 4.610183 4.616969 5.406665 5.393538 5.975130 36 C 2.495035 3.429347 2.803088 3.056123 2.943292 37 H 4.607853 5.504179 4.905867 4.897907 4.583848 38 C 1.470325 2.141495 2.135018 2.475005 2.872157 39 H 2.702985 2.317516 3.525990 3.738503 4.568417 40 H 2.716084 3.800496 2.698834 3.018538 2.530995 6 7 8 9 10 6 H 0.000000 7 C 2.176369 0.000000 8 H 2.861381 1.124685 0.000000 9 H 2.286675 1.120524 1.808458 0.000000 10 C 3.335415 1.522290 2.165061 2.166107 0.000000 11 H 3.727727 2.150938 2.520358 3.084377 1.123392 12 H 3.359514 2.153225 3.087367 2.481334 1.123789 13 C 4.603649 2.547818 2.775960 2.803951 1.511826 14 H 5.227018 3.383453 3.820217 3.483562 2.146517 15 H 4.612493 2.598330 2.689310 2.464846 2.180266 16 C 5.652591 3.516546 3.328078 4.017915 2.545574 17 H 6.638367 4.497755 4.345110 4.839304 3.462292 18 H 5.806799 3.824772 3.720182 4.539516 2.675313 19 C 5.736439 3.630428 2.978188 4.151297 3.255517 20 H 4.969828 3.021679 2.216799 3.734578 2.949295 21 H 5.766051 3.687003 3.003223 3.914955 3.572442 22 C 7.123556 5.078009 4.330360 5.637266 4.672780 23 H 7.443039 5.475575 4.585719 5.922779 5.341410 24 H 7.866314 5.739133 5.123535 6.206058 5.120828 25 C 7.661358 5.782183 5.025650 6.541889 5.348968 26 H 7.996264 6.245658 5.352442 6.991692 6.055531 27 H 8.661185 6.725690 6.039804 7.459242 6.125169 28 C 7.154335 5.474217 4.867489 6.408949 4.949788 29 H 7.999355 6.459923 5.830544 7.432158 5.989025 30 H 7.309517 5.569214 5.159413 6.489983 4.749292 31 C 5.883890 4.436535 3.834976 5.457019 4.170760 32 C 5.484030 4.189587 3.337700 5.124414 4.401171 33 C 5.322014 4.124867 3.863465 5.224388 3.685493 34 C 4.308603 3.424303 2.627587 4.344849 4.039090 35 H 6.255171 4.891889 3.907854 5.705801 5.167065 36 C 4.125893 3.380164 3.300685 4.496376 3.283628 37 H 6.010415 4.804263 4.698241 5.876079 4.067097 38 C 3.417138 2.867073 2.530556 3.906636 3.397146 39 H 4.343393 3.696230 2.792306 4.420849 4.616380 40 H 4.016957 3.626868 3.860115 4.685616 3.395519 11 12 13 14 15 11 H 0.000000 12 H 1.809933 0.000000 13 C 2.181182 2.149552 0.000000 14 H 2.786273 2.235607 1.129055 0.000000 15 H 3.052080 2.778358 1.121756 1.801686 0.000000 16 C 2.588396 3.373611 1.517604 2.140284 2.173572 17 H 3.595158 4.111447 2.157601 2.315180 2.617136 18 H 2.262124 3.415763 2.170238 2.605134 3.095752 19 C 3.257174 4.300673 2.504794 3.426904 2.642318 20 H 2.795650 4.068711 2.752943 3.815887 2.952474 21 H 3.890164 4.562218 2.650402 3.556421 2.294854 22 C 4.481394 5.700191 3.883818 4.650634 4.047437 23 H 5.267179 6.406291 4.558485 5.398311 4.468667 24 H 4.999609 6.041726 4.078206 4.613202 4.256447 25 C 4.844674 6.368032 4.865143 5.616638 5.249552 26 H 5.572005 7.126820 5.665613 6.516664 5.917580 27 H 5.608687 7.075359 5.497332 6.090099 5.930321 28 C 4.175225 5.887138 4.840956 5.560304 5.470494 29 H 5.140621 6.897556 5.958301 6.656868 6.594265 30 H 3.934914 5.554601 4.565704 5.086495 5.355904 31 C 3.339166 5.123284 4.462310 5.319570 5.068365 32 C 3.807920 5.439451 4.743263 5.764769 5.072872 33 C 2.643071 4.427827 4.336667 5.048043 5.132175 34 C 3.581797 4.991039 4.724239 5.777845 4.954928 35 H 4.694228 6.254703 5.277866 6.322967 5.456323 36 C 2.345607 3.901321 4.351974 5.098795 5.050847 37 H 2.963608 4.641508 4.629821 5.136515 5.567057 38 C 2.829540 4.144404 4.462796 5.388328 4.870034 39 H 4.369580 5.557500 5.245850 6.342517 5.259316 40 H 2.473154 3.705206 4.645063 5.213933 5.424217 16 17 18 19 20 16 C 0.000000 17 H 1.123473 0.000000 18 H 1.121349 1.804109 0.000000 19 C 1.509644 2.160242 2.170791 0.000000 20 H 2.129131 3.070993 2.457124 1.120963 0.000000 21 H 2.138968 2.534219 3.085223 1.128242 1.808358 22 C 2.566763 2.763308 2.909733 1.507111 2.184190 23 H 3.441015 3.617170 3.946477 2.115143 2.634140 24 H 2.685503 2.405276 3.073208 2.146490 3.088108 25 C 3.482720 3.797294 3.332009 2.645871 2.835591 26 H 4.389080 4.764559 4.330625 3.283512 3.278464 27 H 4.011429 4.047195 3.792112 3.433005 3.834670 28 C 3.601999 4.162559 3.023382 3.151446 2.955497 29 H 4.719802 5.224321 4.087405 4.233110 3.990468 30 H 3.297270 3.722557 2.483091 3.334464 3.343168 31 C 3.602191 4.478312 3.066829 3.108876 2.419099 32 C 4.086519 5.025438 3.897646 3.167877 2.228567 33 C 3.792792 4.740265 3.024538 3.797698 3.082037 34 C 4.512415 5.571659 4.421472 3.732962 2.621132 35 H 4.484200 5.289798 4.453156 3.287373 2.549216 36 C 4.278614 5.344660 3.702834 4.305487 3.400995 37 H 4.012442 4.812075 3.030327 4.320234 3.820373 38 C 4.544670 5.663344 4.292484 4.214445 3.141282 39 H 5.150962 6.175999 5.242996 4.200179 3.134757 40 H 4.789353 5.814875 4.144030 5.084609 4.265091 21 22 23 24 25 21 H 0.000000 22 C 2.124471 0.000000 23 H 2.225766 1.131285 0.000000 24 H 2.580917 1.124227 1.801702 0.000000 25 C 3.504335 1.520356 2.130669 2.149315 0.000000 26 H 3.954683 2.152040 2.188392 2.911041 1.126173 27 H 4.244115 2.135981 2.738473 2.194280 1.128743 28 C 4.215392 2.661950 3.443765 3.297893 1.515820 29 H 5.258998 3.556372 4.186079 4.133722 2.135690 30 H 4.449591 2.997103 3.993639 3.317826 2.148891 31 C 4.106078 3.230509 3.877151 4.107313 2.549232 32 C 3.884929 3.388933 3.646941 4.459852 2.984877 33 C 4.793759 4.269631 5.050256 5.008124 3.753455 34 C 4.233349 4.383721 4.573125 5.446957 4.280863 35 H 3.855430 3.149577 3.109216 4.253756 2.721209 36 C 5.106760 5.112227 5.770064 5.922819 4.855921 37 H 5.381115 4.683335 5.600548 5.231525 4.073750 38 C 4.781247 5.118577 5.527464 6.067423 5.053768 39 H 4.450252 4.847270 4.798469 5.938840 4.894337 40 H 5.859484 5.984858 6.711251 6.703080 5.771535 26 27 28 29 30 26 H 0.000000 27 H 1.803553 0.000000 28 C 2.146705 2.109283 0.000000 29 H 2.373493 2.407823 1.128089 0.000000 30 H 3.065179 2.350607 1.130288 1.810325 0.000000 31 C 2.897935 3.445854 1.467282 2.120661 2.122529 32 C 2.902193 4.064033 2.508023 3.035385 3.385279 33 C 4.265576 4.511177 2.475763 3.032856 2.554058 34 C 4.231690 5.379621 3.766940 4.333926 4.472939 35 H 2.271609 3.791797 2.735868 3.128179 3.770892 36 C 5.264195 5.731656 3.748570 4.326560 3.889238 37 H 4.741164 4.602031 2.680436 3.115911 2.337050 38 C 5.246035 6.080962 4.252518 4.868974 4.667450 39 H 4.671824 6.018300 4.623829 5.159771 5.409084 40 H 6.264882 6.572777 4.599303 5.149715 4.541301 31 32 33 34 35 31 C 0.000000 32 C 1.402264 0.000000 33 C 1.405987 2.418644 0.000000 34 C 2.423806 1.396747 2.787356 0.000000 35 H 2.152089 1.076582 3.397011 2.145137 0.000000 36 C 2.429065 2.795350 1.391941 2.417908 3.871758 37 H 2.153842 3.395018 1.076299 3.863513 4.289289 38 C 2.807549 2.428280 2.421372 1.401063 3.399288 39 H 3.392048 2.140265 3.863252 1.076400 2.457386 40 H 3.399801 3.871303 2.139850 3.395302 4.947617 36 37 38 39 40 36 C 0.000000 37 H 2.138828 0.000000 38 C 1.403965 3.392788 0.000000 39 H 3.396573 4.939213 2.152407 0.000000 40 H 1.076079 2.456013 2.154085 4.290533 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): 0.7481337 0.4797360 0.3576342 Leave Link 202 at Thu May 7 12:16:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:16:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 563.237778398 ECS= 6.590031998 EG= 0.704868251 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.532678647 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 657.9725301554 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:16:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:16:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:16:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:16:47 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.153510388281575E-02 DIIS: error= 9.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.153510388281575E-02 IErMin= 1 ErrMin= 9.36D-03 ErrMax= 9.36D-03 EMaxC= 1.00D-01 BMatC= 5.89D-03 BMatP= 5.89D-03 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-03 MaxDP=1.89D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.223522855933425E-01 Delta-E= -0.023887389476 Rises=F Damp=F DIIS: error= 4.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.223522855933425E-01 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 4.12D-03 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 5.89D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: -0.662D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.635D+00 0.163D+01 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=1.37D-03 MaxDP=1.62D-02 DE=-2.39D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.286726862417481E-01 Delta-E= -0.006320400648 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.286726862417481E-01 IErMin= 3 ErrMin= 6.49D-04 ErrMax= 6.49D-04 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: 0.218D+00-0.661D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D+00-0.657D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.63D-04 MaxDP=3.36D-03 DE=-6.32D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.288619958133722E-01 Delta-E= -0.000189309572 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.288619958133722E-01 IErMin= 4 ErrMin= 1.00D-04 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 9.27D-07 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.655D-01 0.207D+00-0.544D+00 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.655D-01 0.206D+00-0.544D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.05D-05 MaxDP=4.91D-04 DE=-1.89D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.288674638422890E-01 Delta-E= -0.000005468029 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.288674638422890E-01 IErMin= 5 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 9.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.442D-01 0.120D+00-0.469D+00 0.138D+01 Coeff: 0.140D-01-0.442D-01 0.120D+00-0.469D+00 0.138D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=1.09D-04 DE=-5.47D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.288677448654653E-01 Delta-E= -0.000000281023 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.288677448654653E-01 IErMin= 6 ErrMin= 3.58D-06 ErrMax= 3.58D-06 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 4.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.109D-01-0.295D-01 0.119D+00-0.462D+00 0.137D+01 Coeff: -0.347D-02 0.109D-01-0.295D-01 0.119D+00-0.462D+00 0.137D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.93D-05 DE=-2.81D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.288677542637288E-01 Delta-E= -0.000000009398 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.288677542637288E-01 IErMin= 7 ErrMin= 9.29D-07 ErrMax= 9.29D-07 EMaxC= 1.00D-01 BMatC= 7.50D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-03-0.189D-02 0.520D-02-0.214D-01 0.948D-01-0.413D+00 Coeff-Com: 0.134D+01 Coeff: 0.599D-03-0.189D-02 0.520D-02-0.214D-01 0.948D-01-0.413D+00 Coeff: 0.134D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=6.09D-06 DE=-9.40D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.288677548620626E-01 Delta-E= -0.000000000598 Rises=F Damp=F DIIS: error= 4.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.288677548620626E-01 IErMin= 8 ErrMin= 4.82D-07 ErrMax= 4.82D-07 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 7.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-04-0.231D-03 0.582D-03-0.188D-02 0.277D-02 0.393D-01 Coeff-Com: -0.477D+00 0.144D+01 Coeff: 0.746D-04-0.231D-03 0.582D-03-0.188D-02 0.277D-02 0.393D-01 Coeff: -0.477D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=4.48D-06 DE=-5.98D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.288677550064449E-01 Delta-E= -0.000000000144 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.288677550064449E-01 IErMin= 9 ErrMin= 2.66D-07 ErrMax= 2.66D-07 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.374D-03-0.985D-03 0.361D-02-0.135D-01 0.390D-01 Coeff-Com: 0.237D-01-0.756D+00 0.170D+01 Coeff: -0.120D-03 0.374D-03-0.985D-03 0.361D-02-0.135D-01 0.390D-01 Coeff: 0.237D-01-0.756D+00 0.170D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=3.46D-06 DE=-1.44D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.288677550564671E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.288677550564671E-01 IErMin=10 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 6.61D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-04-0.642D-04 0.175D-03-0.685D-03 0.290D-02-0.110D-01 Coeff-Com: 0.288D-01 0.335D-01-0.568D+00 0.151D+01 Coeff: 0.202D-04-0.642D-04 0.175D-03-0.685D-03 0.290D-02-0.110D-01 Coeff: 0.288D-01 0.335D-01-0.568D+00 0.151D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=1.65D-06 DE=-5.00D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.288677550618104E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.288677550618104E-01 IErMin=11 ErrMin= 2.38D-08 ErrMax= 2.38D-08 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 6.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05 0.506D-05-0.123D-04 0.555D-04-0.178D-03 0.244D-03 Coeff-Com: 0.946D-03 0.213D-01-0.151D-01-0.309D+00 0.130D+01 Coeff: -0.168D-05 0.506D-05-0.123D-04 0.555D-04-0.178D-03 0.244D-03 Coeff: 0.946D-03 0.213D-01-0.151D-01-0.309D+00 0.130D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.05D-08 MaxDP=3.98D-07 DE=-5.34D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.288677550638567E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.29D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.288677550638567E-01 IErMin=12 ErrMin= 5.29D-09 ErrMax= 5.29D-09 EMaxC= 1.00D-01 BMatC= 6.35D-15 BMatP= 9.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-06-0.113D-05 0.306D-05-0.132D-04 0.458D-04-0.108D-03 Coeff-Com: -0.384D-03-0.743D-03 0.371D-02 0.149D-01-0.264D+00 0.125D+01 Coeff: 0.363D-06-0.113D-05 0.306D-05-0.132D-04 0.458D-04-0.108D-03 Coeff: -0.384D-03-0.743D-03 0.371D-02 0.149D-01-0.264D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.20D-09 MaxDP=7.24D-08 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.20D-09 MaxDP=7.24D-08 DE=-2.05D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.288677550639E-01 A.U. after 13 cycles Convg = 0.4202D-08 -V/T = 0.9998 KE=-1.437709644173D+02 PE=-1.112761662654D+03 EE= 5.985312291613D+02 Leave Link 502 at Thu May 7 12:16:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:16:48 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:16:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:16:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.58677750D-02 4.25509404D-02-9.20554589D-02 Cartesian Forces: Max 0.017456044 RMS 0.005634967 Leave Link 716 at Thu May 7 12:16:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:16:48 2009, MaxMem= 157286400 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 203.2765570917 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:16:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.917D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:16:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:16:49 2009, MaxMem= 157286400 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= -231.080468385698 Leave Link 401 at Thu May 7 12:16:50 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:16:55 2009, MaxMem= 157286400 cpu: 4.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.003272 CU -0.001226 UV -0.003057 TOTAL -230.765598 ITN= 1 MaxIt= 64 E= -230.7580429088 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7674603200 DE=-9.42D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7690369677 DE=-1.58D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7695067203 DE=-4.70D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7697234428 DE=-2.17D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7697719543 DE=-4.85D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7697830727 DE=-1.11D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7697857627 DE=-2.69D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7697866703 DE=-9.08D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7697870375 DE=-3.67D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7697872076 DE=-1.70D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7697872947 DE=-8.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7697873425 DE=-4.78D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7697873699 DE=-2.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7697873861 DE=-1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7697873957 DE=-9.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7697874015 ( 1) 0.9374416 ( 3)-0.1558860 ( 69)-0.1487204 ( 28) 0.1389102 ( 24)-0.1166278 ( 21)-0.1126364 ( 64)-0.1122449 ( 101)-0.0421770 ( 29)-0.0414097 ( 60)-0.0395605 ( 110) 0.0340560 ( 31)-0.0340356 ( 26) 0.0337873 ( 14)-0.0329992 ( 11)-0.0327286 ( 40)-0.0323048 ( 78)-0.0316917 ( 105) 0.0267991 ( 154)-0.0261525 ( 98) 0.0145847 ( 171) 0.0144016 ( 57)-0.0136819 ( 74)-0.0134619 ( 150)-0.0125761 ( 32) 0.0112696 ( 93)-0.0110362 ( 112) 0.0109919 ( 126) 0.0107753 ( 157) 0.0105245 ( 116) 0.0102196 ( 153) 0.0099505 ( 135) 0.0094393 ( 158) 0.0089036 ( 67) 0.0076891 ( 114) 0.0076090 ( 146) 0.0071443 ( 122)-0.0070593 ( 55) 0.0070394 ( 66)-0.0068973 ( 84)-0.0063301 ( 51) 0.0062817 ( 139)-0.0058387 ( 61)-0.0058343 ( 175)-0.0049698 ( 108) 0.0042029 ( 119) 0.0038622 ( 133) 0.0017962 ( 162) 0.0017745 ( 70) 0.0017225 ( 36)-0.0016142 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195817D+01 2 -0.118206D-05 0.189752D+01 3 0.163584D-06 0.406203D-07 0.189306D+01 4 0.202980D-06 -0.363263D-05 0.388347D-06 0.108283D+00 5 0.115077D-06 0.131584D-06 0.297124D-06 -0.149357D-06 0.392575D-01 6 -0.842337D-07 0.498262D-07 -0.116219D-05 0.415423D-07 -0.154428D-05 6 6 0.103702D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:17:29 2009, MaxMem= 157286400 cpu: 34.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:17:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433924 TIMES. Leave Link 702 at Thu May 7 12:17:32 2009, MaxMem= 157286400 cpu: 3.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876474 KCalc= 0 KAssym= 607335 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:17:40 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.86761822D-02 3.92734565D-02-1.15893490D-01 Cartesian Forces: Max 0.019647958 RMS 0.003391182 Leave Link 716 at Thu May 7 12:17:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:17:41 2009, MaxMem= 157286400 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= 85.961866728 ECS= 2.334334333 EG= 0.203137424 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.499338485 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 119.7837603202 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:17:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:17:41 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:17:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:17:42 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.592589664491499E-01 DIIS: error= 9.10D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.592589664491499E-01 IErMin= 1 ErrMin= 9.10D-03 ErrMax= 9.10D-03 EMaxC= 1.00D-01 BMatC= 2.60D-03 BMatP= 2.60D-03 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.10D-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=3.82D-03 MaxDP=1.91D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.473228682865567E-01 Delta-E= -0.011936098163 Rises=F Damp=F DIIS: error= 4.13D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.473228682865567E-01 IErMin= 2 ErrMin= 4.13D-03 ErrMax= 4.13D-03 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 2.60D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.13D-02 Coeff-Com: -0.789D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.756D+00 0.176D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.34D-03 MaxDP=1.75D-02 DE=-1.19D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.435731580579528E-01 Delta-E= -0.003749710229 Rises=F Damp=F DIIS: error= 4.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.435731580579528E-01 IErMin= 3 ErrMin= 4.40D-04 ErrMax= 4.40D-04 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 5.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.40D-03 Coeff-Com: 0.273D+00-0.724D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.272D+00-0.720D+00 0.145D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.31D-04 MaxDP=2.59D-03 DE=-3.75D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.434929056278293E-01 Delta-E= -0.000080252430 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.434929056278293E-01 IErMin= 4 ErrMin= 4.49D-05 ErrMax= 4.49D-05 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.274D+00-0.606D+00 0.143D+01 Coeff: -0.102D+00 0.274D+00-0.606D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=2.57D-04 DE=-8.03D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.434914904828929E-01 Delta-E= -0.000001415145 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.434914904828929E-01 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01-0.574D-01 0.128D+00-0.421D+00 0.133D+01 Coeff: 0.214D-01-0.574D-01 0.128D+00-0.421D+00 0.133D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.31D-05 MaxDP=7.95D-05 DE=-1.42D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.434914235585069E-01 Delta-E= -0.000000066924 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.434914235585069E-01 IErMin= 6 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-02 0.625D-02-0.146D-01 0.697D-01-0.415D+00 0.136D+01 Coeff: -0.234D-02 0.625D-02-0.146D-01 0.697D-01-0.415D+00 0.136D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=2.70D-05 DE=-6.69D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.434914160785382E-01 Delta-E= -0.000000007480 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.434914160785382E-01 IErMin= 7 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 7.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03 0.801D-03-0.120D-02-0.134D-01 0.193D+00-0.105D+01 Coeff-Com: 0.187D+01 Coeff: -0.303D-03 0.801D-03-0.120D-02-0.134D-01 0.193D+00-0.105D+01 Coeff: 0.187D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=2.39D-05 DE=-7.48D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.434914135985593E-01 Delta-E= -0.000000002480 Rises=F Damp=F DIIS: error= 8.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.434914135985593E-01 IErMin= 8 ErrMin= 8.62D-07 ErrMax= 8.62D-07 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.782D-03-0.208D-02 0.423D-02-0.316D-02-0.705D-01 0.547D+00 Coeff-Com: -0.144D+01 0.196D+01 Coeff: 0.782D-03-0.208D-02 0.423D-02-0.316D-02-0.705D-01 0.547D+00 Coeff: -0.144D+01 0.196D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.38D-05 DE=-2.48D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.434914131281232E-01 Delta-E= -0.000000000470 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.434914131281232E-01 IErMin= 9 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.518D-03-0.109D-02 0.108D-02 0.139D-01-0.124D+00 Coeff-Com: 0.395D+00-0.765D+00 0.148D+01 Coeff: -0.193D-03 0.518D-03-0.109D-02 0.108D-02 0.139D-01-0.124D+00 Coeff: 0.395D+00-0.765D+00 0.148D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=2.29D-06 DE=-4.70D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.434914131100044E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.434914131100044E-01 IErMin=10 ErrMin= 3.52D-08 ErrMax= 3.52D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-04-0.936D-04 0.203D-03-0.254D-03-0.184D-02 0.194D-01 Coeff-Com: -0.731D-01 0.168D+00-0.508D+00 0.140D+01 Coeff: 0.348D-04-0.936D-04 0.203D-03-0.254D-03-0.184D-02 0.194D-01 Coeff: -0.731D-01 0.168D+00-0.508D+00 0.140D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=3.65D-07 DE=-1.81D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.434914131091375E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.13D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.434914131091375E-01 IErMin=11 ErrMin= 9.13D-09 ErrMax= 9.13D-09 EMaxC= 1.00D-01 BMatC= 6.93D-15 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-04 0.401D-04-0.875D-04 0.126D-03 0.574D-03-0.693D-02 Coeff-Com: 0.283D-01-0.677D-01 0.214D+00-0.737D+00 0.157D+01 Coeff: -0.150D-04 0.401D-04-0.875D-04 0.126D-03 0.574D-03-0.693D-02 Coeff: 0.283D-01-0.677D-01 0.214D+00-0.737D+00 0.157D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.45D-08 MaxDP=6.95D-08 DE=-8.67D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.434914131091233E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.45D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.434914131091233E-01 IErMin=12 ErrMin= 1.45D-09 ErrMax= 1.45D-09 EMaxC= 1.00D-01 BMatC= 3.06D-16 BMatP= 6.93D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-05-0.131D-04 0.288D-04-0.486D-04-0.989D-04 0.171D-02 Coeff-Com: -0.798D-02 0.206D-01-0.694D-01 0.255D+00-0.685D+00 0.149D+01 Coeff: 0.488D-05-0.131D-04 0.288D-04-0.486D-04-0.989D-04 0.171D-02 Coeff: -0.798D-02 0.206D-01-0.694D-01 0.255D+00-0.685D+00 0.149D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=3.17D-09 MaxDP=1.95D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.17D-09 MaxDP=1.95D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.434914131091E-01 A.U. after 13 cycles Convg = 0.3172D-08 -V/T = 1.0009 KE=-4.958903337859D+01 PE=-1.690684171981D+02 EE= 9.891718166962D+01 Leave Link 502 at Thu May 7 12:17:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:17:42 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:17:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.75189517D-02 4.31378531D-02-1.34403623D-01 Cartesian Forces: Max 0.034586248 RMS 0.007655559 Leave Link 716 at Thu May 7 12:17:43 2009, MaxMem= 157286400 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: 0.043491413109 ONIOM: gridpoint 2 method: high system: model energy: -230.769787401507 ONIOM: gridpoint 3 method: low system: real energy: -0.028867755064 ONIOM: extrapolated energy = -230.842146569680 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.70250056D-02 3.86865438D-02-7.35453257D-02 ONIOM: Dipole moment (Debye): X= 0.2212 Y= 0.0983 Z= -0.1869 Tot= 0.3058 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.70250056D-02 3.86865438D-02-7.35453257D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003735687 -0.000401988 -0.001705110 2 1 -0.000121917 0.001858970 0.000488727 3 1 -0.000148163 -0.000224807 -0.000806292 4 6 0.001409757 -0.001116524 0.001481239 5 1 -0.000068410 0.000485513 0.000285346 6 1 0.000703525 -0.000853322 0.000113202 7 6 0.001053781 0.002059591 0.000297635 8 1 -0.001197361 0.000259971 -0.001630303 9 1 -0.000124170 -0.000166648 -0.000254292 10 6 -0.005260995 -0.003488685 -0.002660392 11 1 0.002208908 0.001996032 -0.000863650 12 1 -0.000394070 0.000349621 0.000681352 13 6 0.002392055 0.004990210 -0.002013573 14 1 -0.000362538 -0.002148919 0.000356688 15 1 -0.001123841 -0.000721812 0.001015550 16 6 0.003592256 0.002499564 0.000737558 17 1 0.000028021 -0.000145621 0.000075084 18 1 0.000158934 -0.000566159 0.001127859 19 6 -0.003396093 -0.002135966 -0.003392398 20 1 0.001898219 -0.002339824 -0.000934287 21 1 -0.000896867 -0.000296499 0.000451559 22 6 0.002145754 0.000363138 0.002171119 23 1 0.000704837 0.002031126 0.000791672 24 1 -0.000696015 0.001218455 -0.000718876 25 6 0.000246990 -0.001586724 0.001133933 26 1 -0.001075196 0.000359334 -0.000916719 27 1 0.000724319 -0.001911185 0.000258995 28 6 0.002866390 0.004452497 0.000840116 29 1 -0.000461033 0.000400201 0.000044840 30 1 -0.000684183 -0.001681819 0.000438649 31 6 -0.002789309 -0.000477740 -0.001067685 32 6 -0.001129206 -0.000803315 0.000833369 33 6 0.001018380 -0.000102967 0.000992384 34 6 0.002245124 -0.001092157 0.001012278 35 1 -0.000500407 -0.000012503 -0.000008992 36 6 -0.000256216 -0.000182006 -0.000272778 37 1 0.000118243 -0.000086060 -0.000366815 38 6 0.001684081 -0.000688095 0.001772490 39 1 -0.000445441 0.000257965 0.000271715 40 1 -0.000332454 -0.000350843 -0.000061199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005260995 RMS 0.001545106 Leave Link 716 at Thu May 7 12:17:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003840543 RMS 0.000998332 Search for a local minimum. Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99833D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -2.03D-03 DEPred=-2.06D-03 R= 9.89D-01 SS= 1.41D+00 RLast= 5.76D-01 DXNew= 2.5227D+00 1.7291D+00 Trust test= 9.89D-01 RLast= 5.76D-01 DXMaxT set to 1.73D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00268 0.00295 0.00382 0.00453 Eigenvalues --- 0.00674 0.00958 0.01197 0.01655 0.01717 Eigenvalues --- 0.01763 0.01891 0.01991 0.02072 0.02319 Eigenvalues --- 0.02343 0.02446 0.02598 0.02770 0.03140 Eigenvalues --- 0.03352 0.03438 0.03564 0.03850 0.04284 Eigenvalues --- 0.04494 0.04552 0.04609 0.04677 0.04775 Eigenvalues --- 0.04862 0.05046 0.05114 0.05193 0.05568 Eigenvalues --- 0.06322 0.06511 0.07441 0.08117 0.08229 Eigenvalues --- 0.08458 0.08503 0.08682 0.08939 0.09051 Eigenvalues --- 0.09408 0.09816 0.09936 0.10054 0.10696 Eigenvalues --- 0.12188 0.12308 0.12499 0.12752 0.13151 Eigenvalues --- 0.13705 0.14151 0.14591 0.15868 0.15918 Eigenvalues --- 0.15934 0.15967 0.17261 0.20141 0.21510 Eigenvalues --- 0.21767 0.21897 0.22541 0.22748 0.23136 Eigenvalues --- 0.23506 0.24442 0.24986 0.26733 0.27160 Eigenvalues --- 0.27835 0.27992 0.28510 0.29139 0.30008 Eigenvalues --- 0.30991 0.32554 0.35545 0.36731 0.36943 Eigenvalues --- 0.37084 0.37178 0.37211 0.37226 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37257 0.37351 0.37494 0.37606 Eigenvalues --- 0.38122 0.39862 0.41171 0.44162 0.46024 Eigenvalues --- 0.46946 0.49525 0.54858 0.637701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.60650163D-03 EMin= 4.02981864D-04 Quartic linear search produced a step of 0.29373. Iteration 1 RMS(Cart)= 0.05502808 RMS(Int)= 0.00167003 Iteration 2 RMS(Cart)= 0.00221847 RMS(Int)= 0.00038273 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00038273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12836 -0.00193 0.00108 -0.00372 -0.00264 2.12572 R2 2.12397 -0.00017 0.00003 -0.00059 -0.00056 2.12341 R3 2.88792 0.00108 0.00140 -0.00072 0.00089 2.88881 R4 2.77851 0.00289 0.00125 0.00182 0.00308 2.78159 R5 2.12001 0.00052 0.00017 0.00162 0.00179 2.12180 R6 2.11889 -0.00013 -0.00031 -0.00072 -0.00102 2.11787 R7 2.87759 0.00063 0.00206 -0.00691 -0.00447 2.87311 R8 2.12535 -0.00163 0.00014 -0.00429 -0.00415 2.12120 R9 2.11748 0.00027 -0.00022 0.00051 0.00029 2.11777 R10 2.87671 -0.00027 0.00051 -0.00254 -0.00207 2.87464 R11 2.12290 -0.00078 -0.00062 -0.00112 -0.00174 2.12117 R12 2.12365 0.00007 0.00139 0.00102 0.00241 2.12607 R13 2.85694 0.00314 -0.00416 0.00182 -0.00198 2.85496 R14 2.13360 -0.00211 0.00238 -0.00151 0.00087 2.13447 R15 2.11981 -0.00049 -0.00107 -0.00103 -0.00210 2.11771 R16 2.86786 0.00373 -0.00354 0.00680 0.00324 2.87110 R17 2.12306 -0.00006 0.00069 0.00138 0.00207 2.12513 R18 2.11904 0.00048 0.00079 0.00264 0.00343 2.12247 R19 2.85281 0.00274 -0.00184 0.00938 0.00766 2.86047 R20 2.11831 -0.00101 0.00071 0.00060 0.00132 2.11963 R21 2.13207 -0.00047 -0.00047 -0.00122 -0.00169 2.13038 R22 2.84803 0.00384 -0.00073 0.00608 0.00541 2.85344 R23 2.13782 -0.00173 0.00012 -0.00448 -0.00436 2.13346 R24 2.12448 0.00039 -0.00071 0.00128 0.00057 2.12505 R25 2.87306 0.00225 -0.00057 -0.00073 -0.00164 2.87142 R26 2.12816 -0.00077 -0.00044 -0.00163 -0.00207 2.12609 R27 2.13301 -0.00037 0.00033 0.00089 0.00123 2.13424 R28 2.86449 0.00184 -0.00128 -0.00023 -0.00194 2.86255 R29 2.13178 0.00000 -0.00016 0.00176 0.00161 2.13339 R30 2.13593 -0.00177 0.00075 -0.00402 -0.00327 2.13267 R31 2.77276 0.00262 -0.00061 0.00689 0.00612 2.77888 R32 2.64990 0.00085 0.00007 0.00249 0.00267 2.65257 R33 2.65693 -0.00107 0.00037 -0.00292 -0.00275 2.65418 R34 2.63947 -0.00075 0.00027 -0.00170 -0.00142 2.63805 R35 2.03445 -0.00036 -0.00002 -0.00093 -0.00095 2.03349 R36 2.63039 0.00012 -0.00036 0.00138 0.00090 2.63129 R37 2.03391 -0.00018 0.00006 -0.00033 -0.00027 2.03364 R38 2.64762 0.00128 0.00106 0.00177 0.00273 2.65036 R39 2.03410 -0.00031 0.00009 -0.00060 -0.00051 2.03359 R40 2.65311 -0.00053 -0.00026 -0.00091 -0.00108 2.65203 R41 2.03349 0.00001 0.00011 0.00026 0.00037 2.03386 A1 1.86981 -0.00009 -0.00077 -0.00195 -0.00274 1.86708 A2 1.90268 -0.00003 0.00085 0.00332 0.00389 1.90658 A3 1.92722 -0.00030 0.00132 0.00239 0.00401 1.93123 A4 1.90016 -0.00044 -0.00078 -0.00579 -0.00621 1.89395 A5 1.92074 0.00077 -0.00118 0.00300 0.00158 1.92233 A6 1.94157 0.00008 0.00052 -0.00110 -0.00076 1.94081 A7 1.89485 -0.00101 -0.00186 -0.00466 -0.00659 1.88825 A8 1.89133 -0.00140 0.00195 -0.00529 -0.00319 1.88814 A9 1.98324 0.00371 0.00190 0.01867 0.02044 2.00368 A10 1.86022 0.00092 -0.00230 0.00250 0.00014 1.86036 A11 1.91245 -0.00104 -0.00080 -0.00185 -0.00237 1.91008 A12 1.91756 -0.00133 0.00086 -0.01028 -0.00965 1.90791 A13 1.92629 -0.00121 0.00277 -0.00012 0.00239 1.92868 A14 1.91281 0.00000 0.00096 -0.00529 -0.00459 1.90822 A15 1.94575 0.00136 -0.00338 0.00571 0.00309 1.94884 A16 1.87295 -0.00006 -0.00147 -0.00747 -0.00882 1.86413 A17 1.89945 0.00048 -0.00112 0.01013 0.00867 1.90811 A18 1.90501 -0.00062 0.00230 -0.00341 -0.00124 1.90377 A19 1.88196 0.00185 -0.00288 0.01948 0.01655 1.89851 A20 1.88459 -0.00050 -0.00217 0.00336 0.00124 1.88583 A21 1.99354 0.00103 0.00675 0.00354 0.01033 2.00387 A22 1.87278 -0.00020 0.00096 -0.00642 -0.00557 1.86721 A23 1.93500 -0.00318 -0.00103 -0.02712 -0.02816 1.90684 A24 1.89178 0.00098 -0.00192 0.00709 0.00504 1.89682 A25 1.88256 0.00026 -0.00152 0.00148 -0.00005 1.88250 A26 1.93545 -0.00001 0.00192 -0.01080 -0.00861 1.92684 A27 1.99560 -0.00166 -0.00117 -0.00065 -0.00232 1.99328 A28 1.85612 -0.00003 -0.00019 0.00056 0.00029 1.85641 A29 1.86781 0.00117 -0.00295 0.01000 0.00730 1.87511 A30 1.91938 0.00043 0.00368 0.00036 0.00404 1.92342 A31 1.89613 0.00078 -0.00062 -0.00188 -0.00214 1.89399 A32 1.91527 -0.00012 -0.00244 0.00649 0.00384 1.91911 A33 1.94898 0.00015 0.00469 0.00890 0.01337 1.96235 A34 1.86689 0.00011 -0.00118 -0.00248 -0.00374 1.86315 A35 1.90899 -0.00047 -0.00024 -0.00516 -0.00550 1.90349 A36 1.92550 -0.00044 -0.00043 -0.00636 -0.00665 1.91885 A37 1.87000 0.00303 0.00009 0.02771 0.02771 1.89772 A38 1.87588 0.00029 0.00105 0.00251 0.00339 1.87927 A39 2.03515 -0.00280 -0.00230 -0.02540 -0.02745 2.00769 A40 1.86797 -0.00129 0.00077 -0.01054 -0.00983 1.85814 A41 1.94744 -0.00095 -0.00225 0.00464 0.00223 1.94967 A42 1.85975 0.00174 0.00306 0.00096 0.00419 1.86394 A43 1.84478 -0.00015 0.00259 0.00736 0.01061 1.85539 A44 1.89272 -0.00086 0.00445 -0.00721 -0.00195 1.89077 A45 2.12655 0.00165 -0.00915 0.00385 -0.00775 2.11880 A46 1.85059 0.00022 -0.00125 -0.00282 -0.00440 1.84618 A47 1.85014 -0.00094 0.00136 -0.00550 -0.00341 1.84673 A48 1.88121 -0.00004 0.00259 0.00352 0.00693 1.88814 A49 1.88291 -0.00025 0.00541 0.00232 0.00852 1.89143 A50 1.85941 -0.00055 -0.00052 -0.00447 -0.00407 1.85533 A51 2.13810 0.00060 -0.00804 -0.00488 -0.01578 2.12232 A52 1.85403 -0.00010 0.00086 -0.00298 -0.00252 1.85151 A53 1.88106 0.00012 0.00337 -0.00019 0.00417 1.88523 A54 1.83007 0.00010 -0.00029 0.01024 0.01061 1.84067 A55 1.86474 0.00103 0.00076 0.00704 0.00860 1.87334 A56 1.87992 -0.00036 -0.00068 0.00386 0.00339 1.88332 A57 2.04924 0.00039 -0.00282 -0.00993 -0.01453 2.03471 A58 1.85995 -0.00014 0.00052 -0.00187 -0.00158 1.85836 A59 1.90047 -0.00083 0.00158 -0.00515 -0.00285 1.89762 A60 1.90075 -0.00010 0.00091 0.00659 0.00788 1.90863 A61 2.12652 0.00108 0.00046 -0.00109 -0.00067 2.12585 A62 2.07677 -0.00145 -0.00014 0.00092 0.00063 2.07740 A63 2.07550 0.00036 -0.00056 0.00117 0.00072 2.07622 A64 2.09409 -0.00003 0.00009 0.00175 0.00186 2.09595 A65 2.09304 0.00032 0.00091 0.00177 0.00266 2.09570 A66 2.08978 -0.00033 -0.00068 -0.00280 -0.00354 2.08624 A67 2.10297 -0.00024 0.00066 -0.00229 -0.00181 2.10117 A68 2.09080 0.00014 -0.00031 0.00091 0.00068 2.09148 A69 2.08691 0.00006 -0.00038 0.00114 0.00082 2.08773 A70 2.10201 -0.00052 0.00037 -0.00307 -0.00288 2.09913 A71 2.08205 0.00054 -0.00105 0.00329 0.00231 2.08436 A72 2.09560 -0.00004 0.00047 0.00007 0.00061 2.09621 A73 2.09445 0.00014 0.00025 0.00139 0.00175 2.09620 A74 2.08888 0.00033 -0.00051 0.00221 0.00164 2.09052 A75 2.09449 -0.00050 0.00038 -0.00389 -0.00355 2.09093 A76 2.09292 0.00184 -0.00021 0.00695 0.00684 2.09976 A77 2.10223 -0.00200 0.00049 -0.00967 -0.00945 2.09278 A78 2.07837 0.00012 -0.00073 0.00120 0.00051 2.07888 D1 2.79295 -0.00031 -0.00112 -0.01031 -0.01133 2.78162 D2 0.77906 -0.00012 0.00154 -0.00801 -0.00639 0.77267 D3 -1.35759 0.00012 -0.00221 -0.00352 -0.00541 -1.36300 D4 0.75865 0.00006 -0.00024 -0.00660 -0.00676 0.75189 D5 -1.25524 0.00025 0.00242 -0.00431 -0.00182 -1.25706 D6 2.89130 0.00049 -0.00133 0.00018 -0.00084 2.89046 D7 -1.36090 -0.00065 0.00143 -0.00580 -0.00415 -1.36504 D8 2.90840 -0.00047 0.00409 -0.00350 0.00079 2.90919 D9 0.77176 -0.00023 0.00034 0.00099 0.00177 0.77353 D10 0.19985 0.00010 -0.01949 -0.00957 -0.02880 0.17105 D11 -3.09207 -0.00021 -0.02317 -0.02116 -0.04410 -3.13618 D12 2.26051 0.00028 -0.02035 -0.00866 -0.02873 2.23178 D13 -1.03141 -0.00003 -0.02404 -0.02025 -0.04403 -1.07544 D14 -1.91519 0.00029 -0.02179 -0.01465 -0.03597 -1.95116 D15 1.07607 -0.00002 -0.02548 -0.02624 -0.05127 1.02480 D16 0.23320 0.00021 0.01142 -0.01515 -0.00370 0.22950 D17 2.29228 -0.00059 0.01185 -0.02760 -0.01583 2.27645 D18 -1.87991 -0.00048 0.01320 -0.03172 -0.01847 -1.89838 D19 2.35608 0.00069 0.00975 -0.00968 0.00018 2.35626 D20 -1.86803 -0.00011 0.01019 -0.02213 -0.01195 -1.87998 D21 0.24297 0.00000 0.01153 -0.02626 -0.01459 0.22838 D22 -1.88889 0.00043 0.00700 -0.01370 -0.00655 -1.89544 D23 0.17018 -0.00036 0.00743 -0.02614 -0.01868 0.15150 D24 2.28118 -0.00026 0.00877 -0.03027 -0.02132 2.25986 D25 0.96149 0.00010 -0.00356 -0.02014 -0.02366 0.93783 D26 -1.05693 -0.00037 -0.00205 -0.02438 -0.02637 -1.08330 D27 3.12062 -0.00191 -0.00241 -0.03808 -0.04048 3.08014 D28 -1.16721 0.00042 -0.00407 -0.03054 -0.03465 -1.20186 D29 3.09756 -0.00005 -0.00256 -0.03478 -0.03736 3.06019 D30 0.99192 -0.00159 -0.00292 -0.04848 -0.05147 0.94045 D31 3.07703 0.00056 -0.00297 -0.02538 -0.02826 3.04878 D32 1.05861 0.00010 -0.00146 -0.02962 -0.03097 1.02764 D33 -1.04703 -0.00145 -0.00183 -0.04333 -0.04508 -1.09210 D34 2.40083 -0.00004 0.01502 0.03012 0.04539 2.44621 D35 0.37493 -0.00015 0.01508 0.03447 0.04974 0.42466 D36 -1.80719 0.00059 0.00947 0.04334 0.05311 -1.75408 D37 -1.75204 0.00070 0.01536 0.03752 0.05289 -1.69916 D38 2.50524 0.00059 0.01542 0.04187 0.05724 2.56248 D39 0.32313 0.00133 0.00982 0.05075 0.06061 0.38374 D40 0.29919 -0.00077 0.01476 0.01845 0.03328 0.33247 D41 -1.72671 -0.00088 0.01482 0.02280 0.03763 -1.68908 D42 2.37436 -0.00015 0.00922 0.03167 0.04100 2.41536 D43 -2.74750 -0.00013 -0.00027 0.03664 0.03650 -2.71100 D44 -0.71197 0.00038 -0.00342 0.03620 0.03292 -0.67904 D45 1.42878 -0.00015 -0.00247 0.03872 0.03637 1.46515 D46 -0.66402 0.00000 -0.00498 0.04502 0.04007 -0.62395 D47 1.37152 0.00051 -0.00814 0.04458 0.03650 1.40802 D48 -2.77092 -0.00003 -0.00719 0.04710 0.03994 -2.73098 D49 1.34510 0.00082 -0.00492 0.05132 0.04652 1.39162 D50 -2.90255 0.00133 -0.00807 0.05088 0.04294 -2.85960 D51 -0.76180 0.00079 -0.00712 0.05340 0.04639 -0.71541 D52 -1.11876 0.00072 -0.01703 -0.00455 -0.02136 -1.14012 D53 0.88373 0.00086 -0.01560 -0.00196 -0.01727 0.86647 D54 2.96876 0.00153 -0.01233 -0.01521 -0.02682 2.94195 D55 3.06504 -0.00003 -0.01906 -0.00445 -0.02354 3.04150 D56 -1.21565 0.00010 -0.01763 -0.00186 -0.01944 -1.23510 D57 0.86937 0.00077 -0.01436 -0.01511 -0.02899 0.84038 D58 1.01614 0.00037 -0.01722 0.00540 -0.01192 1.00422 D59 3.01863 0.00050 -0.01579 0.00799 -0.00782 3.01081 D60 -1.17953 0.00117 -0.01252 -0.00526 -0.01737 -1.19690 D61 -2.68275 0.00047 -0.00019 0.05413 0.05363 -2.62912 D62 -0.70465 0.00026 0.00157 0.05122 0.05283 -0.65182 D63 1.49248 0.00075 0.00204 0.05241 0.05431 1.54679 D64 1.44412 -0.00063 0.00356 0.03241 0.03581 1.47994 D65 -2.86097 -0.00084 0.00532 0.02951 0.03502 -2.82595 D66 -0.66383 -0.00035 0.00579 0.03069 0.03650 -0.62734 D67 -0.58907 0.00039 0.00201 0.04202 0.04395 -0.54512 D68 1.38902 0.00017 0.00377 0.03912 0.04316 1.43218 D69 -2.69703 0.00066 0.00424 0.04030 0.04463 -2.65239 D70 1.90920 -0.00063 -0.03207 -0.11866 -0.15098 1.75822 D71 -2.38936 -0.00113 -0.02884 -0.12316 -0.15190 -2.54125 D72 -0.28769 -0.00107 -0.03572 -0.11655 -0.15215 -0.43983 D73 -0.19619 -0.00074 -0.03038 -0.12654 -0.15703 -0.35323 D74 1.78843 -0.00123 -0.02715 -0.13105 -0.15795 1.63048 D75 -2.39308 -0.00117 -0.03403 -0.12444 -0.15820 -2.55128 D76 -2.17167 -0.00052 -0.03074 -0.12232 -0.15348 -2.32516 D77 -0.18705 -0.00102 -0.02752 -0.12682 -0.15440 -0.34145 D78 1.91462 -0.00096 -0.03440 -0.12021 -0.15465 1.75998 D79 3.08464 0.00051 0.03816 0.05159 0.08945 -3.10909 D80 -1.20593 0.00068 0.03881 0.05469 0.09348 -1.11245 D81 0.94576 0.00051 0.03740 0.05954 0.09632 1.04208 D82 0.88693 0.00024 0.03362 0.05257 0.08631 0.97324 D83 2.87954 0.00040 0.03426 0.05567 0.09034 2.96988 D84 -1.25196 0.00024 0.03285 0.06052 0.09318 -1.15878 D85 -1.08305 0.00026 0.03137 0.05132 0.08243 -1.00062 D86 0.90956 0.00042 0.03202 0.05442 0.08646 0.99603 D87 3.06125 0.00026 0.03061 0.05928 0.08930 -3.13263 D88 0.53443 0.00113 0.00122 0.03173 0.03347 0.56790 D89 -2.50541 0.00120 0.00420 0.02015 0.02523 -2.48018 D90 -1.58604 0.00016 0.00092 0.03366 0.03468 -1.55137 D91 1.65730 0.00023 0.00390 0.02208 0.02644 1.68374 D92 2.67550 0.00084 -0.00104 0.03509 0.03382 2.70932 D93 -0.36434 0.00091 0.00194 0.02352 0.02558 -0.33876 D94 -2.87630 0.00092 0.00062 -0.01300 -0.01191 -2.88821 D95 0.14491 0.00047 0.00353 -0.00630 -0.00241 0.14250 D96 0.16361 0.00075 -0.00233 -0.00144 -0.00368 0.15993 D97 -3.09836 0.00030 0.00057 0.00525 0.00582 -3.09255 D98 2.90675 -0.00080 -0.00394 0.01258 0.00804 2.91478 D99 -0.15844 -0.00010 -0.00335 0.01607 0.01242 -0.14602 D100 -0.13610 -0.00077 -0.00111 0.00148 0.00012 -0.13598 D101 3.08189 -0.00007 -0.00052 0.00496 0.00450 3.08639 D102 -0.03291 -0.00002 0.00429 0.00120 0.00567 -0.02724 D103 3.01851 -0.00039 0.00144 0.00487 0.00621 3.02473 D104 -3.05434 0.00038 0.00127 -0.00579 -0.00421 -3.05855 D105 -0.00292 0.00001 -0.00158 -0.00213 -0.00366 -0.00659 D106 -0.02303 0.00009 0.00247 -0.00079 0.00185 -0.02119 D107 -3.05356 0.00050 0.00116 0.00241 0.00376 -3.04979 D108 3.04233 -0.00060 0.00188 -0.00428 -0.00253 3.03979 D109 0.01180 -0.00019 0.00057 -0.00108 -0.00062 0.01119 D110 2.86675 -0.00110 -0.00642 -0.01287 -0.01966 2.84709 D111 -0.12656 -0.00061 -0.00289 -0.00050 -0.00362 -0.13018 D112 -0.18397 -0.00076 -0.00348 -0.01673 -0.02030 -0.20427 D113 3.10590 -0.00026 0.00006 -0.00436 -0.00425 3.10165 D114 -2.83828 0.00078 0.00309 0.01151 0.01466 -2.82362 D115 0.15423 0.00062 -0.00052 0.00053 0.00009 0.15432 D116 0.19189 0.00042 0.00435 0.00870 0.01307 0.20496 D117 -3.09879 0.00026 0.00073 -0.00229 -0.00149 -3.10028 Item Value Threshold Converged? Maximum Force 0.003841 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.258923 0.001800 NO RMS Displacement 0.054976 0.001200 NO Predicted change in Energy=-1.852771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:17:43 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.339811 1.259970 1.648873 2 1 0 -0.301156 0.168010 1.381499 3 1 0 -1.383928 1.473809 2.004834 4 6 0 -0.073363 2.094977 0.396409 5 1 0 -0.477527 3.127830 0.571236 6 1 0 -0.666587 1.657900 -0.448029 7 6 0 1.388769 2.185897 -0.010379 8 1 0 1.999718 1.426338 0.546212 9 1 0 1.486309 1.944485 -1.100388 10 6 0 1.957177 3.573728 0.244315 11 1 0 1.769259 3.850055 1.315891 12 1 0 1.384914 4.306473 -0.389224 13 6 0 3.430276 3.720659 -0.057092 14 1 0 3.585244 4.727374 -0.545263 15 1 0 3.754087 2.953095 -0.806651 16 6 0 4.325481 3.666782 1.169299 17 1 0 5.280318 4.214352 0.938841 18 1 0 3.838782 4.210111 2.023356 19 6 0 4.656158 2.248249 1.581236 20 1 0 3.712276 1.739431 1.910342 21 1 0 5.011632 1.699231 0.663012 22 6 0 5.748820 2.121581 2.615677 23 1 0 6.249830 1.127527 2.427442 24 1 0 6.529461 2.902578 2.403051 25 6 0 5.438630 2.153799 4.102820 26 1 0 5.440945 1.096896 4.488502 27 1 0 6.312963 2.669468 4.597949 28 6 0 4.203640 2.846279 4.641225 29 1 0 4.229574 2.753765 5.766069 30 1 0 4.293679 3.946888 4.408421 31 6 0 2.907016 2.350051 4.156499 32 6 0 2.705863 0.998884 3.833697 33 6 0 1.876093 3.270135 3.904798 34 6 0 1.581705 0.614257 3.100802 35 1 0 3.465715 0.271409 4.060304 36 6 0 0.740968 2.880362 3.198825 37 1 0 1.995383 4.299985 4.193399 38 6 0 0.631103 1.569017 2.711167 39 1 0 1.491983 -0.404550 2.766083 40 1 0 -0.003656 3.612298 2.937728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124882 0.000000 3 H 1.123661 1.807222 0.000000 4 C 1.528691 2.176119 2.165747 0.000000 5 H 2.160825 3.073787 2.369082 1.122808 0.000000 6 H 2.159196 2.387569 2.562226 1.120726 1.798705 7 C 2.568745 2.977422 3.500857 1.520387 2.169925 8 H 2.591705 2.752293 3.684955 2.183389 3.005403 9 H 3.370714 3.537041 4.254668 2.166940 2.837478 10 C 3.549987 4.241717 4.321118 2.516531 2.496695 11 H 3.356723 4.224734 4.007964 2.705735 2.474705 12 H 4.050888 4.806783 4.628389 2.763061 2.404240 13 C 4.814443 5.349247 5.698810 3.888958 4.002146 14 H 5.678308 6.293196 6.463849 4.604527 4.506797 15 H 5.065202 5.384208 6.040855 4.102816 4.453724 16 C 5.271402 5.804498 6.172892 4.734740 4.870014 17 H 6.388925 6.908088 7.284167 5.783415 5.870983 18 H 5.128763 5.821481 5.896133 4.735571 4.680866 19 C 5.093229 5.379800 6.104247 4.878082 5.305515 20 H 4.088724 4.342427 5.103997 4.092612 4.612516 21 H 5.459195 5.575533 6.538691 5.107335 5.672758 22 C 6.224830 6.476252 7.188103 6.230865 6.630209 23 H 6.636798 6.702991 7.653285 6.711470 7.259755 24 H 7.103087 7.428241 8.051192 6.948102 7.245976 25 C 6.341227 6.655380 7.170162 6.642516 6.958573 26 H 6.442610 6.594544 7.272521 6.938947 7.382274 27 H 7.412364 7.768488 8.209505 7.666039 7.907925 28 C 5.666877 6.171881 6.328914 6.072535 6.209461 29 H 6.329456 6.814550 6.877251 6.912490 7.020186 30 H 6.025269 6.674929 6.642934 6.212638 6.177317 31 C 4.244803 4.770146 4.879515 4.804790 4.991411 32 C 3.757360 3.968096 4.505184 4.554171 5.030908 33 C 3.747025 4.553090 4.179042 4.182126 4.083187 34 C 2.493445 2.588494 3.276424 3.499361 4.117911 35 H 4.612405 4.623418 5.402755 5.410601 5.990150 36 C 2.489198 3.427178 2.814105 3.022169 2.906922 37 H 4.601026 5.500372 4.919028 4.853752 4.539747 38 C 1.471955 2.144747 2.137362 2.476088 2.870237 39 H 2.715558 2.336716 3.518323 3.783292 4.601525 40 H 2.703256 3.791237 2.710826 2.960647 2.461615 6 7 8 9 10 6 H 0.000000 7 C 2.166751 0.000000 8 H 2.855052 1.122490 0.000000 9 H 2.267745 1.120675 1.800933 0.000000 10 C 3.321728 1.521194 2.168925 2.164341 0.000000 11 H 3.721600 2.161756 2.553414 3.090253 1.122473 12 H 3.350680 2.154154 3.090017 2.468809 1.125065 13 C 4.603488 2.554492 2.770268 2.832361 1.510780 14 H 5.244921 3.401427 3.821263 3.529612 2.145911 15 H 4.620444 2.611009 2.690546 2.499278 2.172234 16 C 5.618906 3.494129 3.288921 4.022273 2.544232 17 H 6.620011 4.489967 4.323137 4.868804 3.454857 18 H 5.737585 3.773073 3.648767 4.519398 2.666535 19 C 5.726958 3.634963 2.967067 4.163091 3.290707 20 H 4.974235 3.047488 2.211726 3.749863 3.036554 21 H 5.786043 3.716912 3.026506 3.949384 3.608149 22 C 7.124517 5.090221 4.338411 5.657694 4.701983 23 H 7.509092 5.540129 4.657442 5.983656 5.401557 24 H 7.839707 5.724071 5.113287 6.214935 5.100624 25 C 7.630847 5.772418 5.000477 6.537433 5.387464 26 H 7.873120 6.151909 5.243303 6.898786 6.023658 27 H 8.671753 6.761525 6.046985 7.502882 6.224523 28 C 7.143659 5.476954 4.862369 6.415858 4.990851 29 H 7.986760 6.462198 5.829342 7.438325 6.027097 30 H 7.309502 5.573633 5.150931 6.499071 4.789391 31 C 5.869532 4.437893 3.835441 5.460564 4.207703 32 C 5.490073 4.233280 3.389530 5.169785 4.480404 33 C 5.292602 4.091659 3.833403 5.192415 3.673946 34 C 4.328766 3.490949 2.712958 4.407789 4.130250 35 H 6.270833 4.954738 3.978926 5.774944 5.267141 36 C 4.095751 3.346778 3.276431 4.462582 3.269412 37 H 5.967375 4.744376 4.643258 5.816504 4.015492 38 C 3.416492 2.891611 2.565248 3.924322 3.444226 39 H 4.386758 3.798659 2.921946 4.524113 4.733118 40 H 3.965162 3.558765 3.809368 4.616057 3.331791 11 12 13 14 15 11 H 0.000000 12 H 1.806504 0.000000 13 C 2.158890 2.153369 0.000000 14 H 2.744337 2.245653 1.129513 0.000000 15 H 3.041260 2.760228 1.120646 1.801360 0.000000 16 C 2.566973 3.388972 1.519318 2.147679 2.177204 17 H 3.549988 4.116603 2.158302 2.310635 2.639487 18 H 2.216545 3.442571 2.175937 2.632421 3.097773 19 C 3.312156 4.338207 2.520892 3.437283 2.648121 20 H 2.929748 4.158644 2.806347 3.869617 2.976034 21 H 3.945286 4.588899 2.665598 3.558674 2.305104 22 C 4.529235 5.731218 3.882833 4.632792 4.047555 23 H 5.359405 6.458074 4.565866 5.375490 4.474460 24 H 4.973847 6.019475 4.040607 4.548719 4.243517 25 C 4.910045 6.422233 4.877848 5.626989 5.251615 26 H 5.579124 7.109499 5.620440 6.477869 5.859147 27 H 5.728083 7.199816 5.575329 6.174792 5.986484 28 C 4.241653 5.948344 4.841158 5.551629 5.467436 29 H 5.201835 6.956337 5.956758 6.644035 6.592910 30 H 3.993221 5.622065 4.553838 5.064585 5.336268 31 C 3.407867 5.177642 4.461694 5.312082 5.070902 32 C 3.917366 5.524320 4.803236 5.818096 5.143009 33 C 2.655214 4.444534 4.279606 4.984755 5.081843 34 C 3.700199 5.084434 4.799921 5.850272 5.045552 35 H 4.818348 6.356868 5.371362 6.409459 5.564337 36 C 2.354385 3.914404 4.305749 5.051688 5.012785 37 H 2.921237 4.623111 4.523407 5.016496 5.468789 38 C 2.906085 4.204083 4.486446 5.413548 4.903442 39 H 4.503510 5.671081 5.361403 6.456268 5.399566 40 H 2.414562 3.671324 4.557695 5.123946 5.345611 16 17 18 19 20 16 C 0.000000 17 H 1.124570 0.000000 18 H 1.123163 1.803944 0.000000 19 C 1.513696 2.160511 2.170824 0.000000 20 H 2.154030 3.086713 2.476496 1.121659 0.000000 21 H 2.144385 2.544427 3.087172 1.127350 1.801602 22 C 2.550598 2.722308 2.891547 1.509974 2.188846 23 H 3.425473 3.561513 3.934306 2.124117 2.661015 24 H 2.638879 2.329167 3.015554 2.147741 3.087427 25 C 3.483355 3.779114 3.333483 2.641887 2.821162 26 H 4.343464 4.726988 4.282053 3.223926 3.169867 27 H 4.086608 4.103911 3.888918 3.467418 3.853800 28 C 3.569641 4.091271 2.974289 3.150546 2.987352 29 H 4.687547 5.151651 4.035042 4.236785 4.020336 30 H 3.251366 3.617039 2.442284 3.318093 3.383976 31 C 3.559380 4.411519 2.979649 3.114778 2.463031 32 C 4.103640 5.034604 3.856530 3.230812 2.293594 33 C 3.693208 4.612721 2.876722 3.764566 3.113275 34 C 4.536179 5.595935 4.380120 3.798851 2.687479 35 H 4.541549 5.346318 4.449912 3.386861 2.614999 36 C 4.193587 5.243354 3.570212 4.283092 3.433743 37 H 3.869817 4.624962 2.848734 4.255907 3.836210 38 C 4.519558 5.635081 4.211611 4.235466 3.188102 39 H 5.210966 6.246963 5.230124 4.295719 3.202912 40 H 4.676723 5.681408 3.994720 5.041287 4.286177 21 22 23 24 25 21 H 0.000000 22 C 2.129490 0.000000 23 H 2.230066 1.128976 0.000000 24 H 2.603764 1.124530 1.797108 0.000000 25 C 3.495888 1.519489 2.125599 2.154019 0.000000 26 H 3.896343 2.156905 2.214317 2.965546 1.125077 27 H 4.256589 2.132566 2.663206 2.217834 1.129392 28 C 4.218382 2.648699 3.470135 3.228318 1.514796 29 H 5.269236 3.554255 4.227590 4.076950 2.142002 30 H 4.426681 2.943316 3.962272 3.179751 2.149296 31 C 4.130063 3.240706 3.957096 4.062262 2.539776 32 C 3.982499 3.464622 3.814945 4.504521 2.978971 33 C 4.775827 4.240168 5.089492 4.903487 3.738595 34 C 4.345616 4.457826 4.744286 5.495777 4.272013 35 H 3.996264 3.274546 3.339233 4.365328 2.727195 36 C 5.105291 5.098470 5.832241 5.842980 4.838712 37 H 5.322153 4.617676 5.593158 5.071090 4.058358 38 C 4.837451 5.148347 5.643183 6.055077 5.038947 39 H 4.608332 4.952233 5.009895 6.036975 4.889584 40 H 5.829861 5.951213 6.748376 6.593270 5.753533 26 27 28 29 30 26 H 0.000000 27 H 1.801493 0.000000 28 C 2.148159 2.117163 0.000000 29 H 2.417605 2.390004 1.128940 0.000000 30 H 3.073286 2.396921 1.128559 1.808552 0.000000 31 C 2.846299 3.449258 1.470522 2.121994 2.129832 32 C 2.814081 4.047975 2.511634 3.022476 3.397381 33 C 4.215667 4.530682 2.477792 3.044641 2.560538 34 C 4.129453 5.371233 3.772183 4.323465 4.491225 35 H 2.183190 3.761193 2.740795 3.107283 3.783631 36 C 5.189779 5.748840 3.751237 4.333260 3.901584 37 H 4.713678 4.632898 2.681456 3.139378 2.335182 38 C 5.149408 6.087239 4.256706 4.866729 4.685020 39 H 4.562386 6.003929 4.630024 5.144829 5.429713 40 H 6.194823 6.598859 4.603263 5.163025 4.554336 31 32 33 34 35 31 C 0.000000 32 C 1.403680 0.000000 33 C 1.404532 2.419123 0.000000 34 C 2.425681 1.395996 2.790477 0.000000 35 H 2.154566 1.076079 3.397564 2.141887 0.000000 36 C 2.426960 2.793535 1.392419 2.419025 3.869500 37 H 2.152830 3.395797 1.076156 3.866457 4.290573 38 C 2.806917 2.426882 2.422511 1.402508 3.396908 39 H 3.394614 2.140778 3.866202 1.076129 2.455106 40 H 3.398630 3.869650 2.141438 3.395323 4.945529 36 37 38 39 40 36 C 0.000000 37 H 2.139641 0.000000 38 C 1.403392 3.393591 0.000000 39 H 3.397343 4.941993 2.153856 0.000000 40 H 1.076274 2.458817 2.151568 4.289693 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): 0.7449256 0.4803505 0.3567040 Leave Link 202 at Thu May 7 12:17:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:17:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 562.848780802 ECS= 6.584732885 EG= 0.704883905 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 570.138397591 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 657.5782490999 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:17:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:17:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:17:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:17:45 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.139251536695610E-01 DIIS: error= 8.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.139251536695610E-01 IErMin= 1 ErrMin= 8.50D-03 ErrMax= 8.50D-03 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 3.39D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.35D-03 MaxDP=1.97D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.276503264318535E-01 Delta-E= -0.013725172762 Rises=F Damp=F DIIS: error= 3.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.276503264318535E-01 IErMin= 2 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 3.39D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: -0.675D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.649D+00 0.165D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.04D-03 MaxDP=1.48D-02 DE=-1.37D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.312332135383713E-01 Delta-E= -0.003582887107 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.312332135383713E-01 IErMin= 3 ErrMin= 4.12D-04 ErrMax= 4.12D-04 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 6.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.217D+00-0.638D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.216D+00-0.636D+00 0.142D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=2.09D-03 DE=-3.58D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.313200290195255E-01 Delta-E= -0.000086815481 Rises=F Damp=F DIIS: error= 6.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.313200290195255E-01 IErMin= 4 ErrMin= 6.84D-05 ErrMax= 6.84D-05 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.766D-01 0.232D+00-0.603D+00 0.145D+01 Coeff: -0.766D-01 0.232D+00-0.603D+00 0.145D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=3.22D-04 DE=-8.68D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.313226670706399E-01 Delta-E= -0.000002638051 Rises=F Damp=F DIIS: error= 1.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.313226670706399E-01 IErMin= 5 ErrMin= 1.49D-05 ErrMax= 1.49D-05 EMaxC= 1.00D-01 BMatC= 2.25D-08 BMatP= 4.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-01-0.553D-01 0.149D+00-0.517D+00 0.140D+01 Coeff: 0.182D-01-0.553D-01 0.149D+00-0.517D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=7.38D-05 DE=-2.64D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.313228145552102E-01 Delta-E= -0.000000147485 Rises=F Damp=F DIIS: error= 3.69D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.313228145552102E-01 IErMin= 6 ErrMin= 3.69D-06 ErrMax= 3.69D-06 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 2.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.138D-01-0.374D-01 0.141D+00-0.516D+00 0.140D+01 Coeff: -0.455D-02 0.138D-01-0.374D-01 0.141D+00-0.516D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=3.20D-05 DE=-1.47D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.313228245443042E-01 Delta-E= -0.000000009989 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.313228245443042E-01 IErMin= 7 ErrMin= 2.08D-06 ErrMax= 2.08D-06 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 1.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.341D-02 0.924D-02-0.369D-01 0.162D+00-0.688D+00 Coeff-Com: 0.156D+01 Coeff: 0.112D-02-0.341D-02 0.924D-02-0.369D-01 0.162D+00-0.688D+00 Coeff: 0.156D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=9.93D-07 MaxDP=2.02D-05 DE=-9.99D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.313228269707224E-01 Delta-E= -0.000000002426 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.313228269707224E-01 IErMin= 8 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 5.21D-11 BMatP= 1.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.839D-03 0.213D-02-0.723D-02 0.198D-01 0.431D-01 Coeff-Com: -0.804D+00 0.175D+01 Coeff: 0.282D-03-0.839D-03 0.213D-02-0.723D-02 0.198D-01 0.431D-01 Coeff: -0.804D+00 0.175D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.47D-07 MaxDP=1.53D-05 DE=-2.43D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.313228277805138E-01 Delta-E= -0.000000000810 Rises=F Damp=F DIIS: error= 3.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.313228277805138E-01 IErMin= 9 ErrMin= 3.58D-07 ErrMax= 3.58D-07 EMaxC= 1.00D-01 BMatC= 9.01D-12 BMatP= 5.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04 0.185D-03-0.524D-03 0.163D-02-0.408D-02 0.204D-01 Coeff-Com: -0.599D-02-0.397D+00 0.138D+01 Coeff: -0.598D-04 0.185D-03-0.524D-03 0.163D-02-0.408D-02 0.204D-01 Coeff: -0.599D-02-0.397D+00 0.138D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.77D-07 MaxDP=5.66D-06 DE=-8.10D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.313228278766928E-01 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.313228278766928E-01 IErMin=10 ErrMin= 6.55D-08 ErrMax= 6.55D-08 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 9.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-05 0.117D-04-0.294D-04-0.299D-04 0.593D-03-0.348D-02 Coeff-Com: 0.276D-01-0.353D-01-0.203D+00 0.121D+01 Coeff: -0.344D-05 0.117D-04-0.294D-04-0.299D-04 0.593D-03-0.348D-02 Coeff: 0.276D-01-0.353D-01-0.203D+00 0.121D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.25D-08 MaxDP=1.01D-06 DE=-9.62D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.313228278816950E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.313228278816950E-01 IErMin=11 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 5.17D-14 BMatP= 9.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D-05-0.650D-05 0.162D-04-0.274D-04-0.584D-05 0.132D-04 Coeff-Com: -0.301D-02 0.850D-02 0.220D-01-0.281D+00 0.125D+01 Coeff: 0.208D-05-0.650D-05 0.162D-04-0.274D-04-0.584D-05 0.132D-04 Coeff: -0.301D-02 0.850D-02 0.220D-01-0.281D+00 0.125D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=8.39D-09 MaxDP=1.13D-07 DE=-5.00D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=8.39D-09 MaxDP=1.13D-07 DE=-5.00D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.313228278817E-01 A.U. after 12 cycles Convg = 0.8393D-08 -V/T = 0.9998 KE=-1.437558914625D+02 PE=-1.112003618347D+03 EE= 5.981499378818D+02 Leave Link 502 at Thu May 7 12:17:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:17:45 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:17:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:17:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.05735656D-01 3.90131071D-02-1.01046303D-01 Cartesian Forces: Max 0.018159955 RMS 0.005461062 Leave Link 716 at Thu May 7 12:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:17:46 2009, MaxMem= 157286400 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 203.2517523423 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:17:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.934D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:17:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:17:46 2009, MaxMem= 157286400 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= -231.080233981063 Leave Link 401 at Thu May 7 12:17:48 2009, MaxMem= 157286400 cpu: 1.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:17:52 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001249 CU -0.000456 UV -0.001141 TOTAL -230.768078 ITN= 1 MaxIt= 64 E= -230.7652315124 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7689806752 DE=-3.75D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7695321325 DE=-5.51D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7696484111 DE=-1.16D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7696794136 DE=-3.10D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7696881971 DE=-8.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7696908976 DE=-2.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7696918334 DE=-9.36D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7696921955 DE=-3.62D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7696923524 DE=-1.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7696924281 DE=-7.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7696924679 DE=-3.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7696924901 DE=-2.22D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7696925029 DE=-1.29D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7696925105 DE=-7.61D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7696925151 ( 1) 0.9373807 ( 3)-0.1561781 ( 69)-0.1486464 ( 28) 0.1389650 ( 24)-0.1166570 ( 21)-0.1127264 ( 64)-0.1122563 ( 101)-0.0421825 ( 29)-0.0414106 ( 60)-0.0395837 ( 110) 0.0340821 ( 31)-0.0340499 ( 26) 0.0338447 ( 14)-0.0329972 ( 11)-0.0326913 ( 40)-0.0322512 ( 78)-0.0316748 ( 105) 0.0268371 ( 154)-0.0261613 ( 98) 0.0146096 ( 171) 0.0144076 ( 57)-0.0136991 ( 74)-0.0134749 ( 150)-0.0125869 ( 32) 0.0112827 ( 93)-0.0110456 ( 112) 0.0109917 ( 126) 0.0107712 ( 157) 0.0105358 ( 116) 0.0102272 ( 153) 0.0099607 ( 135) 0.0094542 ( 158) 0.0088969 ( 67) 0.0077042 ( 114) 0.0076097 ( 146) 0.0071375 ( 122)-0.0070612 ( 55) 0.0070161 ( 66)-0.0068734 ( 84)-0.0063329 ( 51) 0.0062887 ( 61)-0.0058435 ( 139)-0.0058430 ( 175)-0.0049755 ( 108) 0.0041925 ( 119) 0.0038540 ( 133) 0.0017943 ( 162) 0.0017716 ( 70) 0.0017643 ( 113) 0.0016812 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195814D+01 2 -0.108414D-05 0.189754D+01 3 0.942823D-07 0.691358D-07 0.189283D+01 4 0.162496D-06 -0.308670D-05 -0.412919D-07 0.108513D+00 5 0.554326D-07 0.102616D-06 0.198742D-06 -0.165291D-06 0.392930D-01 6 0.491895D-08 -0.162965D-06 -0.836015D-06 0.692482D-07 -0.140416D-05 6 6 0.103679D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:18:28 2009, MaxMem= 157286400 cpu: 35.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:18:29 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433734 TIMES. Leave Link 702 at Thu May 7 12:18:32 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876041 KCalc= 0 KAssym= 606718 1 0 176912 411624 46266 765 2 0 72416 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99168 175574 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:18:40 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.10420370D-02 3.34307809D-02-1.17002553D-01 Cartesian Forces: Max 0.017459373 RMS 0.003200616 Leave Link 716 at Thu May 7 12:18:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:18:40 2009, MaxMem= 157286400 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= 85.954195580 ECS= 2.332516219 EG= 0.203151518 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.489863317 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 119.7742851516 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:18:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:18:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:18:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:18:41 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.493894855603685E-01 DIIS: error= 5.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.493894855603685E-01 IErMin= 1 ErrMin= 5.05D-03 ErrMax= 5.05D-03 EMaxC= 1.00D-01 BMatC= 9.70D-04 BMatP= 9.70D-04 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-03 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.449141611874069E-01 Delta-E= -0.004475324373 Rises=F Damp=F DIIS: error= 2.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.449141611874069E-01 IErMin= 2 ErrMin= 2.37D-03 ErrMax= 2.37D-03 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 9.70D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02 Coeff-Com: -0.799D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.780D+00 0.178D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.08D-03 MaxDP=1.16D-02 DE=-4.48D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.434942899096029E-01 Delta-E= -0.001419871278 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.434942899096029E-01 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 2.14D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: 0.270D+00-0.701D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.269D+00-0.699D+00 0.143D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=1.53D-03 DE=-1.42D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.434674968819735E-01 Delta-E= -0.000026793028 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.434674968819735E-01 IErMin= 4 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 4.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.981D-01 0.258D+00-0.581D+00 0.142D+01 Coeff: -0.981D-01 0.258D+00-0.581D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.85D-05 MaxDP=1.67D-04 DE=-2.68D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.434668970534062E-01 Delta-E= -0.000000599829 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.434668970534062E-01 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 EMaxC= 1.00D-01 BMatC= 6.34D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.633D-01 0.144D+00-0.494D+00 0.139D+01 Coeff: 0.242D-01-0.633D-01 0.144D+00-0.494D+00 0.139D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=7.87D-05 DE=-6.00D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.434668455336862E-01 Delta-E= -0.000000051520 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.434668455336862E-01 IErMin= 6 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 8.78D-10 BMatP= 6.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-02 0.143D-01-0.328D-01 0.145D+00-0.644D+00 0.152D+01 Coeff: -0.548D-02 0.143D-01-0.328D-01 0.145D+00-0.644D+00 0.152D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=6.06D-06 MaxDP=4.38D-05 DE=-5.15D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.434668344692284E-01 Delta-E= -0.000000011064 Rises=F Damp=F DIIS: error= 2.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.434668344692284E-01 IErMin= 7 ErrMin= 2.45D-06 ErrMax= 2.45D-06 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 8.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-03 0.119D-02-0.214D-02-0.204D-01 0.256D+00-0.131D+01 Coeff-Com: 0.207D+01 Coeff: -0.458D-03 0.119D-02-0.214D-02-0.204D-01 0.256D+00-0.131D+01 Coeff: 0.207D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.10D-06 MaxDP=3.65D-05 DE=-1.11D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.434668306233590E-01 Delta-E= -0.000000003846 Rises=F Damp=F DIIS: error= 6.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.434668306233590E-01 IErMin= 8 ErrMin= 6.54D-07 ErrMax= 6.54D-07 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-03-0.760D-03 0.162D-02 0.209D-02-0.646D-01 0.446D+00 Coeff-Com: -0.974D+00 0.159D+01 Coeff: 0.285D-03-0.760D-03 0.162D-02 0.209D-02-0.646D-01 0.446D+00 Coeff: -0.974D+00 0.159D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=9.19D-06 DE=-3.85D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.434668303967669E-01 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 8.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.434668303967669E-01 IErMin= 9 ErrMin= 8.15D-08 ErrMax= 8.15D-08 EMaxC= 1.00D-01 BMatC= 8.34D-13 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-04 0.238D-03-0.527D-03-0.390D-03 0.173D-01-0.125D+00 Coeff-Com: 0.288D+00-0.598D+00 0.142D+01 Coeff: -0.883D-04 0.238D-03-0.527D-03-0.390D-03 0.173D-01-0.125D+00 Coeff: 0.288D+00-0.598D+00 0.142D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.00D-06 DE=-2.27D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.434668303905141E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.434668303905141E-01 IErMin=10 ErrMin= 2.37D-08 ErrMax= 2.37D-08 EMaxC= 1.00D-01 BMatC= 5.38D-14 BMatP= 8.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-04-0.922D-04 0.205D-03 0.166D-03-0.688D-02 0.488D-01 Coeff-Com: -0.111D+00 0.227D+00-0.652D+00 0.149D+01 Coeff: 0.343D-04-0.922D-04 0.205D-03 0.166D-03-0.688D-02 0.488D-01 Coeff: -0.111D+00 0.227D+00-0.652D+00 0.149D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=2.84D-07 DE=-6.25D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.434668303901162E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.28D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.434668303901162E-01 IErMin=11 ErrMin= 7.28D-09 ErrMax= 7.28D-09 EMaxC= 1.00D-01 BMatC= 3.91D-15 BMatP= 5.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-04 0.483D-04-0.108D-03-0.269D-04 0.297D-02-0.217D-01 Coeff-Com: 0.493D-01-0.101D+00 0.292D+00-0.831D+00 0.161D+01 Coeff: -0.180D-04 0.483D-04-0.108D-03-0.269D-04 0.297D-02-0.217D-01 Coeff: 0.493D-01-0.101D+00 0.292D+00-0.831D+00 0.161D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=1.13D-07 DE=-3.98D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.434668303901162E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.68D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.434668303901162E-01 IErMin=12 ErrMin= 1.68D-09 ErrMax= 1.68D-09 EMaxC= 1.00D-01 BMatC= 2.62D-16 BMatP= 3.91D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-05-0.132D-04 0.296D-04 0.119D-04-0.862D-03 0.619D-02 Coeff-Com: -0.141D-01 0.290D-01-0.849D-01 0.268D+00-0.711D+00 0.151D+01 Coeff: 0.492D-05-0.132D-04 0.296D-04 0.119D-04-0.862D-03 0.619D-02 Coeff: -0.141D-01 0.290D-01-0.849D-01 0.268D+00-0.711D+00 0.151D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.29D-09 MaxDP=2.85D-08 DE= 0.00D+00 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.29D-09 MaxDP=2.85D-08 DE= 0.00D+00 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.434668303901E-01 A.U. after 13 cycles Convg = 0.3291D-08 -V/T = 1.0009 KE=-4.958793744258D+01 PE=-1.690537525448D+02 EE= 9.891087166611D+01 Leave Link 502 at Thu May 7 12:18:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:18:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:18:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:18:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.04350301D-02 3.65561038D-02-1.35822300D-01 Cartesian Forces: Max 0.032581833 RMS 0.007523285 Leave Link 716 at Thu May 7 12:18:42 2009, MaxMem= 157286400 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: 0.043466830390 ONIOM: gridpoint 2 method: high system: model energy: -230.769692515096 ONIOM: gridpoint 3 method: low system: real energy: -0.031322827882 ONIOM: extrapolated energy = -230.844482173368 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.63426633D-02 3.58877842D-02-8.22265553D-02 ONIOM: Dipole moment (Debye): X= 0.2449 Y= 0.0912 Z= -0.2090 Tot= 0.3346 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:18:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.63426633D-02 3.58877842D-02-8.22265553D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001625841 0.000156757 -0.001053587 2 1 0.000491055 0.001288579 0.000396124 3 1 -0.000352948 -0.000208200 -0.000303376 4 6 -0.000888876 -0.000140281 0.001401520 5 1 0.000007229 0.000329039 0.000041009 6 1 -0.000249839 -0.001071835 -0.000179644 7 6 0.002219646 0.001620125 0.000627646 8 1 -0.000643933 0.000046944 0.000183112 9 1 0.000118378 0.000188817 -0.000775674 10 6 -0.005273129 -0.001029649 -0.001204551 11 1 -0.000500247 0.000761354 0.000146037 12 1 0.000169634 -0.000524083 0.000476771 13 6 0.003197263 0.002776723 -0.001891517 14 1 -0.000077118 -0.002463351 0.001132133 15 1 0.000028493 -0.001088841 0.000633181 16 6 0.002203062 0.001017724 0.000585485 17 1 -0.000526141 -0.000531077 -0.000126796 18 1 0.000131447 -0.001090583 0.000132145 19 6 -0.002277935 -0.001014834 -0.003393521 20 1 0.001812437 -0.000186094 0.000255288 21 1 -0.000591715 -0.000090246 0.000044349 22 6 0.001880430 0.001281689 0.001644078 23 1 0.000638289 0.000824107 0.000360798 24 1 -0.001009282 0.001404131 -0.000059632 25 6 0.000896026 -0.001831930 0.001160267 26 1 -0.001085633 -0.000020633 -0.001052185 27 1 -0.000042133 -0.001770224 0.000086387 28 6 0.000889374 0.003175384 0.000996212 29 1 -0.000068391 0.000060536 -0.000719797 30 1 -0.000929052 -0.001123559 0.000113646 31 6 -0.000497805 -0.000310118 -0.000504338 32 6 -0.000880828 -0.000066233 0.000468479 33 6 0.000674599 -0.000042535 0.000629213 34 6 0.001254965 0.000502608 -0.000130465 35 1 -0.000241309 -0.000010146 0.000083726 36 6 -0.000173384 -0.000084049 0.000061288 37 1 0.000037778 -0.000048146 -0.000224754 38 6 0.001695889 -0.000750335 -0.000275229 39 1 -0.000264590 0.000211935 0.000039881 40 1 -0.000145864 -0.000149468 0.000196291 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273129 RMS 0.001142592 Leave Link 716 at Thu May 7 12:18:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004469448 RMS 0.000641495 Search for a local minimum. Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .64150D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -2.34D-03 DEPred=-1.85D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 6.18D-01 DXNew= 2.9080D+00 1.8535D+00 Trust test= 1.26D+00 RLast= 6.18D-01 DXMaxT set to 1.85D+00 Eigenvalues --- 0.00022 0.00260 0.00291 0.00303 0.00426 Eigenvalues --- 0.00676 0.00944 0.01185 0.01663 0.01715 Eigenvalues --- 0.01766 0.01891 0.01990 0.02052 0.02313 Eigenvalues --- 0.02347 0.02443 0.02592 0.02819 0.03272 Eigenvalues --- 0.03372 0.03476 0.03643 0.03883 0.04343 Eigenvalues --- 0.04536 0.04606 0.04654 0.04679 0.04827 Eigenvalues --- 0.04868 0.05045 0.05134 0.05221 0.05614 Eigenvalues --- 0.06390 0.06530 0.07361 0.08178 0.08288 Eigenvalues --- 0.08439 0.08633 0.08665 0.08997 0.09055 Eigenvalues --- 0.09331 0.09751 0.09771 0.09906 0.10726 Eigenvalues --- 0.12193 0.12282 0.12626 0.12845 0.13102 Eigenvalues --- 0.13552 0.13718 0.14327 0.15884 0.15915 Eigenvalues --- 0.15930 0.15967 0.17235 0.20717 0.21720 Eigenvalues --- 0.21821 0.22364 0.22627 0.22973 0.23198 Eigenvalues --- 0.23740 0.24530 0.24952 0.26912 0.27743 Eigenvalues --- 0.27895 0.28167 0.28424 0.29148 0.30318 Eigenvalues --- 0.32106 0.32446 0.34138 0.36627 0.37047 Eigenvalues --- 0.37100 0.37159 0.37209 0.37225 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37244 0.37272 0.37316 0.37445 0.37753 Eigenvalues --- 0.39251 0.39944 0.41341 0.44280 0.45987 Eigenvalues --- 0.47029 0.49677 0.56985 0.639511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.64670443D-04. DIIS coeffs: 2.75864 -1.75864 Maximum step size ( 1.854) exceeded in Quadratic search. -- Step size scaled by 0.172 Iteration 1 RMS(Cart)= 0.11783870 RMS(Int)= 0.04802123 Iteration 2 RMS(Cart)= 0.06481212 RMS(Int)= 0.00439395 Iteration 3 RMS(Cart)= 0.00484557 RMS(Int)= 0.00294415 Iteration 4 RMS(Cart)= 0.00004845 RMS(Int)= 0.00294409 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00294409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12572 -0.00133 -0.00080 -0.00181 -0.00260 2.12312 R2 2.12341 0.00019 -0.00017 -0.00244 -0.00260 2.12081 R3 2.88881 -0.00101 0.00027 0.00305 0.00537 2.89418 R4 2.78159 0.00133 0.00093 0.00402 0.00535 2.78695 R5 2.12180 0.00031 0.00054 -0.00045 0.00009 2.12189 R6 2.11787 0.00069 -0.00031 -0.00403 -0.00434 2.11353 R7 2.87311 0.00089 -0.00135 -0.00073 0.00029 2.87340 R8 2.12120 -0.00029 -0.00125 -0.00318 -0.00444 2.11676 R9 2.11777 0.00072 0.00009 -0.00266 -0.00258 2.11519 R10 2.87464 -0.00200 -0.00062 0.00686 0.00639 2.88103 R11 2.12117 0.00041 -0.00052 -0.00310 -0.00362 2.11754 R12 2.12607 -0.00070 0.00073 0.00255 0.00328 2.12934 R13 2.85496 0.00447 -0.00060 -0.00507 -0.00353 2.85143 R14 2.13447 -0.00270 0.00026 0.00538 0.00564 2.14011 R15 2.11771 0.00033 -0.00063 -0.00493 -0.00556 2.11215 R16 2.87110 0.00096 0.00098 -0.00872 -0.00857 2.86253 R17 2.12513 -0.00068 0.00063 0.00123 0.00186 2.12699 R18 2.12247 -0.00048 0.00103 0.00168 0.00271 2.12518 R19 2.86047 -0.00065 0.00231 0.00015 0.00285 2.86332 R20 2.11963 -0.00137 0.00040 0.00077 0.00117 2.12080 R21 2.13038 -0.00018 -0.00051 -0.00485 -0.00536 2.12502 R22 2.85344 0.00217 0.00163 -0.00034 0.00124 2.85468 R23 2.13346 -0.00050 -0.00132 -0.00495 -0.00626 2.12719 R24 2.12505 0.00029 0.00017 -0.00454 -0.00437 2.12068 R25 2.87142 0.00074 -0.00049 -0.00545 -0.00847 2.86295 R26 2.12609 -0.00034 -0.00062 -0.00643 -0.00705 2.11904 R27 2.13424 -0.00080 0.00037 -0.00127 -0.00090 2.13334 R28 2.86255 0.00144 -0.00058 -0.00693 -0.01001 2.85254 R29 2.13339 -0.00072 0.00049 -0.00311 -0.00262 2.13077 R30 2.13267 -0.00119 -0.00099 -0.00378 -0.00476 2.12790 R31 2.77888 0.00042 0.00185 0.00212 0.00301 2.78189 R32 2.65257 -0.00028 0.00081 0.00149 0.00264 2.65521 R33 2.65418 -0.00041 -0.00083 -0.00214 -0.00378 2.65041 R34 2.63805 -0.00068 -0.00043 -0.00165 -0.00205 2.63600 R35 2.03349 -0.00015 -0.00029 -0.00103 -0.00132 2.03217 R36 2.63129 0.00041 0.00027 -0.00015 -0.00031 2.63098 R37 2.03364 -0.00010 -0.00008 -0.00035 -0.00044 2.03320 R38 2.65036 -0.00015 0.00082 0.00182 0.00233 2.65269 R39 2.03359 -0.00019 -0.00015 -0.00036 -0.00051 2.03308 R40 2.65203 0.00002 -0.00033 -0.00341 -0.00332 2.64871 R41 2.03386 -0.00005 0.00011 0.00046 0.00057 2.03444 A1 1.86708 0.00015 -0.00083 -0.00212 -0.00292 1.86415 A2 1.90658 -0.00038 0.00117 0.00089 -0.00022 1.90636 A3 1.93123 -0.00080 0.00121 -0.00015 0.00208 1.93331 A4 1.89395 -0.00015 -0.00187 0.00266 0.00296 1.89691 A5 1.92233 0.00041 0.00048 0.00240 0.00175 1.92408 A6 1.94081 0.00075 -0.00023 -0.00356 -0.00359 1.93722 A7 1.88825 0.00056 -0.00199 -0.00332 -0.00456 1.88370 A8 1.88814 -0.00031 -0.00096 0.00479 0.00422 1.89236 A9 2.00368 -0.00092 0.00617 0.00008 0.00438 2.00806 A10 1.86036 0.00009 0.00004 -0.00361 -0.00385 1.85651 A11 1.91008 0.00008 -0.00071 0.00039 0.00118 1.91126 A12 1.90791 0.00056 -0.00291 0.00135 -0.00199 1.90592 A13 1.92868 -0.00077 0.00072 0.00522 0.00398 1.93266 A14 1.90822 0.00046 -0.00138 0.00241 0.00024 1.90846 A15 1.94884 0.00015 0.00093 -0.00795 -0.00242 1.94642 A16 1.86413 0.00019 -0.00266 -0.00620 -0.00813 1.85600 A17 1.90811 0.00035 0.00261 0.00500 0.00641 1.91452 A18 1.90377 -0.00037 -0.00037 0.00158 -0.00039 1.90338 A19 1.89851 0.00020 0.00499 0.01305 0.01787 1.91638 A20 1.88583 0.00006 0.00037 -0.00846 -0.00773 1.87810 A21 2.00387 -0.00037 0.00312 0.01068 0.01375 2.01762 A22 1.86721 -0.00031 -0.00168 -0.00058 -0.00237 1.86484 A23 1.90684 0.00002 -0.00849 -0.00941 -0.01858 1.88826 A24 1.89682 0.00040 0.00152 -0.00600 -0.00399 1.89283 A25 1.88250 -0.00075 -0.00002 -0.01151 -0.01000 1.87250 A26 1.92684 0.00014 -0.00260 0.00183 0.00202 1.92886 A27 1.99328 0.00131 -0.00070 0.00628 -0.00188 1.99140 A28 1.85641 0.00047 0.00009 0.00039 -0.00061 1.85579 A29 1.87511 -0.00007 0.00220 -0.00992 -0.00535 1.86975 A30 1.92342 -0.00115 0.00122 0.01154 0.01479 1.93821 A31 1.89399 0.00048 -0.00065 -0.00445 -0.00272 1.89128 A32 1.91911 0.00007 0.00116 -0.00281 -0.00432 1.91479 A33 1.96235 -0.00036 0.00403 0.02082 0.02535 1.98769 A34 1.86315 0.00021 -0.00113 -0.00486 -0.00600 1.85715 A35 1.90349 -0.00057 -0.00166 -0.00434 -0.00672 1.89677 A36 1.91885 0.00019 -0.00201 -0.00568 -0.00739 1.91145 A37 1.89772 0.00166 0.00836 0.01358 0.02125 1.91897 A38 1.87927 -0.00056 0.00102 0.00661 0.00824 1.88751 A39 2.00769 -0.00061 -0.00828 -0.03362 -0.04188 1.96582 A40 1.85814 -0.00027 -0.00297 0.00319 -0.00005 1.85809 A41 1.94967 -0.00138 0.00067 0.00054 -0.00106 1.94861 A42 1.86394 0.00117 0.00126 0.01244 0.01625 1.88019 A43 1.85539 -0.00004 0.00320 0.01495 0.02367 1.87906 A44 1.89077 0.00004 -0.00059 0.01769 0.02347 1.91425 A45 2.11880 -0.00008 -0.00234 -0.04868 -0.07142 2.04738 A46 1.84618 0.00021 -0.00133 0.00093 -0.00350 1.84269 A47 1.84673 -0.00042 -0.00103 -0.00129 0.00406 1.85079 A48 1.88814 0.00031 0.00209 0.02083 0.02925 1.91739 A49 1.89143 -0.00053 0.00257 0.02141 0.02864 1.92007 A50 1.85533 0.00005 -0.00123 0.00511 0.01128 1.86661 A51 2.12232 0.00017 -0.00476 -0.05748 -0.08245 2.03987 A52 1.85151 -0.00001 -0.00076 0.00704 0.00305 1.85457 A53 1.88523 0.00043 0.00126 0.01602 0.02365 1.90888 A54 1.84067 -0.00013 0.00320 0.01438 0.02312 1.86379 A55 1.87334 -0.00007 0.00259 0.01068 0.01916 1.89250 A56 1.88332 0.00039 0.00102 0.00664 0.00877 1.89209 A57 2.03471 0.00052 -0.00438 -0.04192 -0.05873 1.97597 A58 1.85836 0.00008 -0.00048 0.00758 0.00532 1.86368 A59 1.89762 -0.00034 -0.00086 0.01132 0.01614 1.91376 A60 1.90863 -0.00061 0.00238 0.00960 0.01356 1.92219 A61 2.12585 0.00046 -0.00020 -0.00594 -0.00557 2.12028 A62 2.07740 -0.00037 0.00019 0.00370 0.00206 2.07947 A63 2.07622 -0.00007 0.00022 0.00070 0.00176 2.07798 A64 2.09595 0.00008 0.00056 0.00097 0.00130 2.09726 A65 2.09570 0.00007 0.00080 0.00477 0.00566 2.10137 A66 2.08624 -0.00015 -0.00107 -0.00379 -0.00504 2.08119 A67 2.10117 -0.00001 -0.00054 -0.00043 -0.00193 2.09924 A68 2.09148 0.00006 0.00021 0.00001 0.00068 2.09216 A69 2.08773 -0.00004 0.00025 0.00039 0.00092 2.08865 A70 2.09913 0.00040 -0.00087 -0.00145 -0.00316 2.09597 A71 2.08436 0.00008 0.00070 -0.00021 0.00079 2.08514 A72 2.09621 -0.00045 0.00018 0.00105 0.00157 2.09778 A73 2.09620 0.00001 0.00053 0.00105 0.00186 2.09806 A74 2.09052 0.00010 0.00049 0.00090 0.00116 2.09169 A75 2.09093 -0.00010 -0.00107 -0.00124 -0.00242 2.08851 A76 2.09976 -0.00007 0.00206 0.00062 0.00185 2.10162 A77 2.09278 0.00053 -0.00285 -0.00202 -0.00457 2.08821 A78 2.07888 -0.00041 0.00016 0.00052 0.00105 2.07993 D1 2.78162 0.00021 -0.00342 -0.05458 -0.05749 2.72413 D2 0.77267 -0.00002 -0.00193 -0.05111 -0.05279 0.71988 D3 -1.36300 0.00011 -0.00163 -0.05653 -0.05643 -1.41942 D4 0.75189 0.00032 -0.00204 -0.05402 -0.05553 0.69637 D5 -1.25706 0.00008 -0.00055 -0.05055 -0.05083 -1.30789 D6 2.89046 0.00022 -0.00025 -0.05597 -0.05447 2.83600 D7 -1.36504 -0.00056 -0.00125 -0.05650 -0.05739 -1.42243 D8 2.90919 -0.00080 0.00024 -0.05304 -0.05269 2.85650 D9 0.77353 -0.00066 0.00053 -0.05846 -0.05633 0.71720 D10 0.17105 -0.00016 -0.00869 -0.04374 -0.05065 0.12040 D11 -3.13618 0.00010 -0.01331 -0.04984 -0.06178 3.08523 D12 2.23178 -0.00021 -0.00867 -0.04495 -0.05188 2.17990 D13 -1.07544 0.00005 -0.01328 -0.05105 -0.06301 -1.13845 D14 -1.95116 0.00036 -0.01085 -0.04235 -0.04934 -2.00050 D15 1.02480 0.00062 -0.01547 -0.04845 -0.06047 0.96433 D16 0.22950 -0.00029 -0.00111 -0.08609 -0.08769 0.14181 D17 2.27645 -0.00024 -0.00477 -0.08913 -0.09513 2.18132 D18 -1.89838 -0.00030 -0.00557 -0.09066 -0.09702 -1.99540 D19 2.35626 -0.00015 0.00006 -0.09008 -0.08967 2.26659 D20 -1.87998 -0.00010 -0.00360 -0.09311 -0.09711 -1.97708 D21 0.22838 -0.00016 -0.00440 -0.09464 -0.09900 0.12938 D22 -1.89544 0.00033 -0.00198 -0.09343 -0.09476 -1.99020 D23 0.15150 0.00037 -0.00564 -0.09647 -0.10219 0.04931 D24 2.25986 0.00032 -0.00643 -0.09799 -0.10408 2.15578 D25 0.93783 -0.00060 -0.00714 -0.04013 -0.04782 0.89001 D26 -1.08330 -0.00037 -0.00796 -0.04179 -0.05023 -1.13353 D27 3.08014 -0.00068 -0.01221 -0.03490 -0.04843 3.03171 D28 -1.20186 0.00003 -0.01045 -0.04488 -0.05573 -1.25758 D29 3.06019 0.00026 -0.01127 -0.04654 -0.05813 3.00207 D30 0.94045 -0.00005 -0.01553 -0.03965 -0.05633 0.88412 D31 3.04878 -0.00018 -0.00852 -0.04115 -0.04934 2.99944 D32 1.02764 0.00005 -0.00934 -0.04281 -0.05174 0.97591 D33 -1.09210 -0.00026 -0.01360 -0.03592 -0.04994 -1.14204 D34 2.44621 0.00021 0.01369 0.20696 0.22202 2.66823 D35 0.42466 0.00000 0.01501 0.21206 0.22734 0.65200 D36 -1.75408 0.00042 0.01602 0.19034 0.20728 -1.54680 D37 -1.69916 0.00022 0.01596 0.22437 0.24073 -1.45843 D38 2.56248 0.00001 0.01727 0.22947 0.24605 2.80853 D39 0.38374 0.00044 0.01829 0.20775 0.22599 0.60973 D40 0.33247 0.00009 0.01004 0.21515 0.22575 0.55822 D41 -1.68908 -0.00012 0.01135 0.22025 0.23107 -1.45801 D42 2.41536 0.00030 0.01237 0.19853 0.21101 2.62638 D43 -2.71100 0.00039 0.01101 0.06047 0.07250 -2.63850 D44 -0.67904 0.00095 0.00993 0.05053 0.06142 -0.61762 D45 1.46515 0.00100 0.01097 0.05571 0.06655 1.53170 D46 -0.62395 0.00021 0.01209 0.04296 0.05517 -0.56878 D47 1.40802 0.00077 0.01101 0.03302 0.04409 1.45210 D48 -2.73098 0.00082 0.01205 0.03821 0.04922 -2.68176 D49 1.39162 0.00013 0.01403 0.04394 0.05918 1.45080 D50 -2.85960 0.00070 0.01296 0.03400 0.04809 -2.81151 D51 -0.71541 0.00075 0.01399 0.03919 0.05322 -0.66219 D52 -1.14012 0.00000 -0.00645 -0.11170 -0.11556 -1.25568 D53 0.86647 0.00024 -0.00521 -0.09759 -0.10001 0.76646 D54 2.94195 0.00095 -0.00809 -0.09806 -0.09969 2.84226 D55 3.04150 0.00002 -0.00710 -0.11652 -0.12392 2.91758 D56 -1.23510 0.00025 -0.00587 -0.10241 -0.10836 -1.34346 D57 0.84038 0.00096 -0.00875 -0.10288 -0.10804 0.73234 D58 1.00422 -0.00001 -0.00360 -0.10490 -0.10876 0.89546 D59 3.01081 0.00023 -0.00236 -0.09079 -0.09321 2.91760 D60 -1.19690 0.00093 -0.00524 -0.09126 -0.09289 -1.28979 D61 -2.62912 0.00039 0.01618 0.15643 0.16925 -2.45987 D62 -0.65182 0.00063 0.01594 0.17293 0.18871 -0.46312 D63 1.54679 0.00106 0.01638 0.17921 0.19274 1.73953 D64 1.47994 -0.00022 0.01080 0.16450 0.17437 1.65431 D65 -2.82595 0.00002 0.01056 0.18100 0.19382 -2.63213 D66 -0.62734 0.00044 0.01101 0.18728 0.19786 -0.42948 D67 -0.54512 0.00014 0.01326 0.15305 0.16531 -0.37981 D68 1.43218 0.00038 0.01302 0.16955 0.18476 1.61694 D69 -2.65239 0.00080 0.01347 0.17583 0.18880 -2.46359 D70 1.75822 -0.00099 -0.04555 -0.38170 -0.42819 1.33003 D71 -2.54125 -0.00122 -0.04583 -0.36113 -0.40491 -2.94617 D72 -0.43983 -0.00123 -0.04590 -0.37720 -0.42006 -0.85989 D73 -0.35323 -0.00052 -0.04737 -0.36703 -0.41547 -0.76869 D74 1.63048 -0.00074 -0.04765 -0.34646 -0.39219 1.23829 D75 -2.55128 -0.00075 -0.04773 -0.36253 -0.40734 -2.95862 D76 -2.32516 -0.00069 -0.04630 -0.37678 -0.42689 -2.75205 D77 -0.34145 -0.00092 -0.04658 -0.35621 -0.40362 -0.74506 D78 1.75998 -0.00093 -0.04666 -0.37228 -0.41876 1.34121 D79 -3.10909 0.00000 0.02699 0.27062 0.29442 -2.81467 D80 -1.11245 0.00025 0.02820 0.28796 0.31491 -0.79753 D81 1.04208 0.00013 0.02906 0.27602 0.29864 1.34072 D82 0.97324 0.00020 0.02604 0.27249 0.29977 1.27301 D83 2.96988 0.00045 0.02725 0.28983 0.32027 -2.99304 D84 -1.15878 0.00033 0.02811 0.27789 0.30399 -0.85479 D85 -1.00062 0.00008 0.02487 0.25064 0.27372 -0.72689 D86 0.99603 0.00032 0.02608 0.26798 0.29422 1.29025 D87 -3.13263 0.00021 0.02694 0.25604 0.27795 -2.85469 D88 0.56790 0.00011 0.01010 0.02211 0.03608 0.60398 D89 -2.48018 -0.00007 0.00761 0.04141 0.05579 -2.42439 D90 -1.55137 0.00009 0.01046 0.02848 0.03949 -1.51188 D91 1.68374 -0.00009 0.00798 0.04779 0.05920 1.74294 D92 2.70932 0.00052 0.01020 0.00791 0.01608 2.72540 D93 -0.33876 0.00034 0.00772 0.02721 0.03580 -0.30296 D94 -2.88821 0.00002 -0.00359 0.00172 0.00188 -2.88633 D95 0.14250 0.00001 -0.00073 0.02183 0.02397 0.16647 D96 0.15993 0.00018 -0.00111 -0.01742 -0.01780 0.14213 D97 -3.09255 0.00017 0.00176 0.00270 0.00429 -3.08826 D98 2.91478 0.00020 0.00243 -0.01442 -0.01700 2.89778 D99 -0.14602 0.00016 0.00375 -0.01385 -0.01251 -0.15853 D100 -0.13598 0.00000 0.00004 0.00469 0.00263 -0.13336 D101 3.08639 -0.00004 0.00136 0.00527 0.00712 3.09351 D102 -0.02724 -0.00024 0.00171 0.02034 0.02342 -0.00382 D103 3.02473 0.00009 0.00187 0.01262 0.01382 3.03854 D104 -3.05855 -0.00024 -0.00127 -0.00021 0.00090 -3.05765 D105 -0.00659 0.00009 -0.00111 -0.00793 -0.00870 -0.01528 D106 -0.02119 -0.00009 0.00056 0.00519 0.00716 -0.01403 D107 -3.04979 -0.00026 0.00114 -0.00193 0.00101 -3.04878 D108 3.03979 -0.00004 -0.00076 0.00460 0.00267 3.04246 D109 0.01119 -0.00020 -0.00019 -0.00252 -0.00348 0.00771 D110 2.84709 0.00051 -0.00593 -0.01659 -0.02498 2.82210 D111 -0.13018 0.00017 -0.00109 -0.01030 -0.01338 -0.14356 D112 -0.20427 0.00015 -0.00612 -0.00875 -0.01527 -0.21954 D113 3.10165 -0.00020 -0.00128 -0.00246 -0.00366 3.09799 D114 -2.82362 -0.00031 0.00442 0.00366 0.00926 -2.81436 D115 0.15432 -0.00002 0.00003 -0.00236 -0.00165 0.15267 D116 0.20496 -0.00014 0.00394 0.01091 0.01563 0.22059 D117 -3.10028 0.00015 -0.00045 0.00489 0.00472 -3.09557 Item Value Threshold Converged? Maximum Force 0.004469 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.900164 0.001800 NO RMS Displacement 0.155690 0.001200 NO Predicted change in Energy=-4.314971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:18:42 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.340502 1.264664 1.689034 2 1 0 -0.328809 0.164494 1.461543 3 1 0 -1.381805 1.515756 2.023939 4 6 0 -0.034632 2.047666 0.408822 5 1 0 -0.467368 3.077602 0.521871 6 1 0 -0.582829 1.566749 -0.439166 7 6 0 1.440483 2.152702 0.055207 8 1 0 2.056852 1.503353 0.728374 9 1 0 1.600711 1.770236 -0.984459 10 6 0 1.934162 3.592789 0.137404 11 1 0 1.646543 4.036856 1.125193 12 1 0 1.394675 4.183853 -0.655864 13 6 0 3.418909 3.784811 -0.050920 14 1 0 3.573662 4.828117 -0.463371 15 1 0 3.810016 3.079693 -0.824936 16 6 0 4.222470 3.687520 1.229469 17 1 0 5.141151 4.328735 1.121121 18 1 0 3.631217 4.121124 2.082186 19 6 0 4.653391 2.277250 1.577732 20 1 0 3.766975 1.679122 1.918344 21 1 0 5.029089 1.784082 0.639559 22 6 0 5.771008 2.245020 2.593555 23 1 0 6.478131 1.420802 2.297315 24 1 0 6.368499 3.192705 2.528224 25 6 0 5.392287 1.973752 4.035162 26 1 0 5.170027 0.883574 4.174912 27 1 0 6.305122 2.193122 4.662108 28 6 0 4.261843 2.792828 4.609447 29 1 0 4.320513 2.742139 5.734331 30 1 0 4.422423 3.870114 4.323737 31 6 0 2.933545 2.342568 4.162220 32 6 0 2.657510 0.983798 3.934647 33 6 0 1.964702 3.299884 3.827568 34 6 0 1.512722 0.609412 3.231031 35 1 0 3.364358 0.228344 4.228069 36 6 0 0.816983 2.924525 3.134583 37 1 0 2.144161 4.339844 4.037075 38 6 0 0.629429 1.589370 2.751484 39 1 0 1.360537 -0.425639 2.980073 40 1 0 0.119584 3.676051 2.806161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123505 0.000000 3 H 1.122284 1.803053 0.000000 4 C 1.531533 2.177406 2.169426 0.000000 5 H 2.159887 3.064047 2.351971 1.122858 0.000000 6 H 2.163149 2.375613 2.589951 1.118429 1.794324 7 C 2.574861 3.010174 3.499559 1.520539 2.170970 8 H 2.593675 2.832218 3.674644 2.184650 2.982045 9 H 3.342376 3.504908 4.243892 2.166228 2.873184 10 C 3.605804 4.315969 4.343814 2.517384 2.486077 11 H 3.457068 4.360085 4.041607 2.701187 2.398496 12 H 4.126870 4.858916 4.691368 2.782045 2.465372 13 C 4.848892 5.425830 5.700921 3.893068 3.991414 14 H 5.714169 6.378397 6.458723 4.638039 4.512752 15 H 5.180847 5.554840 6.125112 4.167560 4.484408 16 C 5.186728 5.760183 6.062643 4.635245 4.781974 17 H 6.305520 6.883114 7.160789 5.700822 5.777536 18 H 4.908002 5.632222 5.649932 4.531867 4.507984 19 C 5.096733 5.412907 6.099391 4.837005 5.289384 20 H 4.134698 4.390696 5.152454 4.106908 4.672852 21 H 5.495789 5.657366 6.564151 5.075823 5.647839 22 C 6.255383 6.543532 7.212422 6.206243 6.625889 23 H 6.847492 6.972178 7.865263 6.809952 7.357796 24 H 7.030810 7.427100 7.945671 6.841277 7.125152 25 C 6.234741 6.529002 7.081180 6.527423 6.920785 26 H 6.057289 6.173868 6.924800 6.528937 7.066732 27 H 7.339313 7.639894 8.155220 7.635710 7.986895 28 C 5.660890 6.155610 6.337708 6.054768 6.257381 29 H 6.346055 6.820349 6.912847 6.914522 7.085624 30 H 6.034524 6.670681 6.672416 6.205901 6.244383 31 C 4.242394 4.762417 4.886524 4.794271 5.035735 32 C 3.756293 3.963029 4.499984 4.561894 5.078968 33 C 3.745586 4.548510 4.199441 4.153698 4.109989 34 C 2.498309 2.592350 3.264479 3.525300 4.165605 35 H 4.609408 4.614892 5.389034 5.426758 6.044526 36 C 2.486870 3.424862 2.837752 2.987290 2.915348 37 H 4.598215 5.493860 4.945769 4.813049 4.557412 38 C 1.474788 2.147659 2.140048 2.477716 2.896372 39 H 2.723497 2.346930 3.493372 3.830805 4.653675 40 H 2.697118 3.786832 2.744617 2.902182 2.433236 6 7 8 9 10 6 H 0.000000 7 C 2.163685 0.000000 8 H 2.887054 1.120142 0.000000 9 H 2.259778 1.119312 1.792508 0.000000 10 C 3.282150 1.524574 2.174866 2.165980 0.000000 11 H 3.676784 2.176549 2.597010 3.096821 1.120556 12 H 3.287357 2.152510 3.088637 2.444581 1.126800 13 C 4.591779 2.566946 2.769034 2.869818 1.508911 14 H 5.283324 3.460812 3.843829 3.676235 2.138907 15 H 4.662070 2.692332 2.823332 2.573161 2.169838 16 C 5.511162 3.387331 3.116342 3.930786 2.537308 17 H 6.544234 4.423374 4.201183 4.849134 3.434253 18 H 5.535361 3.575282 3.341281 4.365082 2.634637 19 C 5.656031 3.557580 2.839426 4.017554 3.346549 20 H 4.948866 3.017967 2.090800 3.623157 3.192659 21 H 5.718785 3.654510 2.986786 3.793600 3.619690 22 C 7.073096 5.020476 4.221839 5.515341 4.750847 23 H 7.574087 5.562430 4.692132 5.889090 5.480000 24 H 7.731112 5.610951 4.968267 6.090498 5.053656 25 C 7.475779 5.611490 4.720302 6.293971 5.456412 26 H 7.406200 5.700189 4.685575 6.336032 5.840560 27 H 8.594137 6.699991 5.830767 7.361660 6.444944 28 C 7.103703 5.395455 4.646231 6.278463 5.104626 29 H 7.970969 6.394877 5.631905 7.313279 6.143603 30 H 7.283081 5.482866 4.911631 6.367770 4.877882 31 C 5.842904 4.374110 3.642001 5.347178 4.331392 32 C 5.474474 4.230549 3.303167 5.092436 4.663595 33 C 5.262954 3.977630 3.583438 5.062403 3.701896 34 C 4.333379 3.531688 2.712656 4.373283 4.318411 35 H 6.257371 4.981689 3.947542 5.714746 5.486209 36 C 4.071205 3.235277 3.057262 4.348922 3.267682 37 H 5.929862 4.597176 4.358993 5.666925 3.976132 38 C 3.413257 2.871421 2.477480 3.864371 3.542517 39 H 4.408795 3.899881 3.045655 4.538399 4.955560 40 H 3.933788 3.410735 3.576427 4.493848 3.228295 11 12 13 14 15 11 H 0.000000 12 H 1.804774 0.000000 13 C 2.141973 2.150050 0.000000 14 H 2.619812 2.280375 1.132498 0.000000 15 H 3.065906 2.661133 1.117702 1.800994 0.000000 16 C 2.601598 3.434713 1.514784 2.141873 2.181778 17 H 3.506779 4.149066 2.153056 2.284079 2.668176 18 H 2.204965 3.535954 2.169867 2.642539 3.093204 19 C 3.513138 4.386720 2.539526 3.440761 2.669833 20 H 3.268675 4.304420 2.903976 3.952987 3.080428 21 H 4.092976 4.543785 2.659390 3.549770 2.304233 22 C 4.730537 5.785334 3.859608 4.565689 4.028430 23 H 5.617994 6.495941 4.523449 5.259955 4.429358 24 H 4.997796 5.988299 3.962658 4.408552 4.219277 25 C 5.172516 6.547608 4.885716 5.629529 5.229459 26 H 5.626626 6.962868 5.416756 6.294559 5.627704 27 H 6.132820 7.507085 5.751202 6.377664 6.092554 28 C 4.530721 6.154600 4.838758 5.509036 5.460674 29 H 5.483663 7.174514 5.947199 6.581838 6.587756 30 H 4.238396 5.836276 4.489091 4.955256 5.244868 31 C 3.708169 5.382600 4.479529 5.289970 5.116960 32 C 4.270393 5.736541 4.930531 5.912756 5.326788 33 C 2.819075 4.605160 4.170436 4.830777 5.009937 34 C 4.024902 5.281905 4.948525 5.974408 5.275483 35 H 5.204181 6.586236 5.564277 6.573532 5.819077 36 C 2.441946 4.035731 4.202087 4.916117 4.965895 37 H 2.969594 4.754970 4.317956 4.747199 5.291712 38 C 3.109587 4.350513 4.522679 5.430771 5.012781 39 H 4.841100 5.870999 5.581371 6.660119 5.724107 40 H 2.299443 3.724156 4.365808 4.893643 5.211506 16 17 18 19 20 16 C 0.000000 17 H 1.125554 0.000000 18 H 1.124597 1.801847 0.000000 19 C 1.515203 2.157543 2.167760 0.000000 20 H 2.171563 3.089397 2.451254 1.122278 0.000000 21 H 2.149815 2.592242 3.081718 1.124514 1.799789 22 C 2.517838 2.628051 2.891362 1.510630 2.189132 23 H 3.371397 3.409842 3.929751 2.140323 2.749676 24 H 2.556765 2.185609 2.924658 2.164045 3.070963 25 C 3.489611 3.755083 3.395098 2.583998 2.685026 26 H 4.175597 4.603869 4.150804 2.992423 2.773725 27 H 4.284118 4.295842 4.186043 3.499810 3.772880 28 C 3.496609 3.911600 2.923885 3.100069 2.954195 29 H 4.604035 4.946963 3.964201 4.195741 3.999770 30 H 3.106093 3.314159 2.390306 3.182939 3.319032 31 C 3.474370 4.250490 2.824278 3.105111 2.483897 32 C 4.132457 5.027226 3.771277 3.348374 2.404135 33 C 3.463798 4.298049 2.549130 3.651930 3.085481 34 C 4.563303 5.608082 4.259106 3.921592 2.819412 35 H 4.657666 5.442732 4.453062 3.589416 2.757116 36 C 3.976048 4.972350 3.234083 4.190558 3.425305 37 H 3.553526 4.181491 2.465921 4.074175 3.768553 38 C 4.430429 5.524295 3.983524 4.247722 3.247518 39 H 5.307858 6.352387 5.160934 4.484982 3.368714 40 H 4.395425 5.336805 3.613003 4.901131 4.251988 21 22 23 24 25 21 H 0.000000 22 C 2.140329 0.000000 23 H 2.231559 1.125662 0.000000 24 H 2.710221 1.122217 1.790245 0.000000 25 C 3.420236 1.515008 2.122481 2.170184 0.000000 26 H 3.650959 2.171498 2.350558 3.078961 1.121347 27 H 4.239867 2.137027 2.493723 2.357253 1.128916 28 C 4.167283 2.577110 3.484299 2.988208 1.509500 29 H 5.232271 3.495073 4.267824 3.830976 2.150881 30 H 4.277001 2.730045 3.785690 2.733123 2.149442 31 C 4.136708 3.243674 4.109941 3.897638 2.489494 32 C 4.137928 3.617054 4.179590 4.541887 2.910175 33 C 4.674562 4.138055 5.122858 4.592735 3.681041 34 C 4.523319 4.605930 5.117174 5.544900 4.190355 35 H 4.250771 3.539856 3.852967 4.549920 2.682566 36 C 5.026688 5.029592 5.916992 5.590968 4.759035 37 H 5.137884 4.430132 5.507347 4.630075 4.018547 38 C 4.884173 5.185620 5.868731 5.963007 4.947766 39 H 4.880487 5.170500 5.483182 6.194859 4.808877 40 H 5.690075 5.833665 6.765811 6.273740 5.675355 26 27 28 29 30 26 H 0.000000 27 H 1.800199 0.000000 28 C 2.158441 2.130119 0.000000 29 H 2.570550 2.321584 1.127553 0.000000 30 H 3.082286 2.543885 1.126038 1.809002 0.000000 31 C 2.670333 3.411708 1.472115 2.134214 2.139215 32 C 2.525968 3.911104 2.510345 3.015992 3.405456 33 C 4.029059 4.556382 2.478971 3.081666 2.571330 34 C 3.787077 5.246257 3.771605 4.324202 4.504725 35 H 1.921612 3.563262 2.743631 3.082568 3.793567 36 C 4.919020 5.743513 3.749617 4.366540 3.912470 37 H 4.595723 4.723630 2.684297 3.189020 2.343779 38 C 4.810543 6.019010 4.253795 4.883682 4.696869 39 H 4.201654 5.842608 4.629359 5.136361 5.443719 40 H 5.931137 6.626046 4.603285 5.205206 4.566740 31 32 33 34 35 31 C 0.000000 32 C 1.405078 0.000000 33 C 1.402534 2.419857 0.000000 34 C 2.426867 1.394912 2.792630 0.000000 35 H 2.158676 1.075379 3.399088 2.137253 0.000000 36 C 2.423746 2.791785 1.392257 2.419319 3.867069 37 H 2.151255 3.396626 1.075926 3.868404 4.292994 38 C 2.804716 2.424810 2.422142 1.403741 3.393012 39 H 3.396292 2.140061 3.868176 1.075858 2.449589 40 H 3.396387 3.868175 2.142249 3.394941 4.943386 36 37 38 39 40 36 C 0.000000 37 H 2.139864 0.000000 38 C 1.401636 3.392973 0.000000 39 H 3.397488 4.943799 2.155697 0.000000 40 H 1.076577 2.460626 2.148761 4.288831 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): 0.7407324 0.4890415 0.3580845 Leave Link 202 at Thu May 7 12:18:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:18:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 564.287195321 ECS= 6.603267294 EG= 0.701560963 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 571.592023578 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 659.0318750867 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:18:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:18:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:18:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:18:43 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.992297239861273E-01 DIIS: error= 2.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.992297239861273E-01 IErMin= 1 ErrMin= 2.24D-02 ErrMax= 2.24D-02 EMaxC= 1.00D-01 BMatC= 2.69D-02 BMatP= 2.69D-02 IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-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=3.73D-03 MaxDP=5.71D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.736508212048648E-02 Delta-E= -0.106594806107 Rises=F Damp=F DIIS: error= 9.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.736508212048648E-02 IErMin= 2 ErrMin= 9.72D-03 ErrMax= 9.72D-03 EMaxC= 1.00D-01 BMatC= 4.86D-03 BMatP= 2.69D-02 IDIUse=3 WtCom= 9.03D-01 WtEn= 9.72D-02 Coeff-Com: -0.657D+00 0.166D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.593D+00 0.159D+01 RMSDP=2.69D-03 MaxDP=4.52D-02 DE=-1.07D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.336203434266054E-01 Delta-E= -0.026255261306 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.336203434266054E-01 IErMin= 3 ErrMin= 1.38D-03 ErrMax= 1.38D-03 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 4.86D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.206D+00-0.652D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.203D+00-0.643D+00 0.144D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=5.07D-04 MaxDP=8.38D-03 DE=-2.63D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.343537561609537E-01 Delta-E= -0.000733412734 Rises=F Damp=F DIIS: error= 1.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.343537561609537E-01 IErMin= 4 ErrMin= 1.73D-04 ErrMax= 1.73D-04 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 1.18D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03 Coeff-Com: -0.841D-01 0.273D+00-0.691D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.840D-01 0.273D+00-0.689D+00 0.150D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=7.74D-04 DE=-7.33D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.343698026609900E-01 Delta-E= -0.000016046500 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.343698026609900E-01 IErMin= 5 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01-0.480D-01 0.131D+00-0.436D+00 0.134D+01 Coeff: 0.146D-01-0.480D-01 0.131D+00-0.436D+00 0.134D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=1.57D-04 DE=-1.60D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.343704514832552E-01 Delta-E= -0.000000648822 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.343704514832552E-01 IErMin= 6 ErrMin= 6.04D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 5.01D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-02 0.812D-02-0.236D-01 0.101D+00-0.482D+00 0.140D+01 Coeff: -0.246D-02 0.812D-02-0.236D-01 0.101D+00-0.482D+00 0.140D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=3.33D-06 MaxDP=3.27D-05 DE=-6.49D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.343704848911557E-01 Delta-E= -0.000000033408 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.343704848911557E-01 IErMin= 7 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 5.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.144D-02 0.447D-02-0.234D-01 0.135D+00-0.527D+00 Coeff-Com: 0.141D+01 Coeff: 0.436D-03-0.144D-02 0.447D-02-0.234D-01 0.135D+00-0.527D+00 Coeff: 0.141D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.92D-05 DE=-3.34D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.343704880511950E-01 Delta-E= -0.000000003160 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.343704880511950E-01 IErMin= 8 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 7.32D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04 0.135D-03-0.596D-03 0.524D-02-0.367D-01 0.189D+00 Coeff-Com: -0.912D+00 0.176D+01 Coeff: -0.396D-04 0.135D-03-0.596D-03 0.524D-02-0.367D-01 0.189D+00 Coeff: -0.912D+00 0.176D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=7.33D-07 MaxDP=1.50D-05 DE=-3.16D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.343704891164407E-01 Delta-E= -0.000000001065 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.343704891164407E-01 IErMin= 9 ErrMin= 5.80D-07 ErrMax= 5.80D-07 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 7.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-04 0.125D-03-0.345D-03 0.130D-02-0.593D-02 0.167D-01 Coeff-Com: 0.351D-01-0.610D+00 0.156D+01 Coeff: -0.381D-04 0.125D-03-0.345D-03 0.130D-02-0.593D-02 0.167D-01 Coeff: 0.351D-01-0.610D+00 0.156D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=8.58D-06 DE=-1.07D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.343704893502945E-01 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.343704893502945E-01 IErMin=10 ErrMin= 1.65D-07 ErrMax= 1.65D-07 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 1.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-05-0.911D-05 0.235D-04-0.725D-04-0.238D-05 0.359D-03 Coeff-Com: 0.210D-01-0.404D-02-0.376D+00 0.136D+01 Coeff: 0.289D-05-0.911D-05 0.235D-04-0.725D-04-0.238D-05 0.359D-03 Coeff: 0.210D-01-0.404D-02-0.376D+00 0.136D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.65D-06 DE=-2.34D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.343704893730319E-01 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.18D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.343704893730319E-01 IErMin=11 ErrMin= 3.18D-08 ErrMax= 3.18D-08 EMaxC= 1.00D-01 BMatC= 2.17D-13 BMatP= 2.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-06 0.234D-05-0.403D-05 0.386D-07 0.681D-04-0.357D-03 Coeff-Com: -0.182D-02 0.169D-01-0.242D-01-0.218D+00 0.123D+01 Coeff: -0.839D-06 0.234D-05-0.403D-05 0.386D-07 0.681D-04-0.357D-03 Coeff: -0.182D-02 0.169D-01-0.242D-01-0.218D+00 0.123D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=5.50D-07 DE=-2.27D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.343704893715540E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.27D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.343704893730319E-01 IErMin=12 ErrMin= 7.27D-09 ErrMax= 7.27D-09 EMaxC= 1.00D-01 BMatC= 1.34D-14 BMatP= 2.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-06-0.547D-06 0.338D-06 0.106D-04-0.981D-04 0.408D-03 Coeff-Com: -0.935D-03-0.230D-03 0.532D-02 0.293D-01-0.304D+00 0.127D+01 Coeff: 0.198D-06-0.547D-06 0.338D-06 0.106D-04-0.981D-04 0.408D-03 Coeff: -0.935D-03-0.230D-03 0.532D-02 0.293D-01-0.304D+00 0.127D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=5.70D-08 DE= 1.48D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.50D-09 MaxDP=5.70D-08 DE= 1.48D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.343704893716E-01 A.U. after 13 cycles Convg = 0.4495D-08 -V/T = 0.9998 KE=-1.438120203189D+02 PE=-1.114832668213D+03 EE= 5.995784429561D+02 Leave Link 502 at Thu May 7 12:18:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:18:44 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:18:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:18:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.11777149D-01 3.12290442D-02-1.22426285D-01 Cartesian Forces: Max 0.019604365 RMS 0.005582140 Leave Link 716 at Thu May 7 12:18:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:18:44 2009, MaxMem= 157286400 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 203.2889991440 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:18:45 2009, MaxMem= 157286400 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 5.946D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:18:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:18:45 2009, MaxMem= 157286400 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= -231.080151368063 Leave Link 401 at Thu May 7 12:18:46 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:18:49 2009, MaxMem= 157286400 cpu: 3.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.004989 CU -0.002081 UV -0.004510 TOTAL -230.762718 ITN= 1 MaxIt= 64 E= -230.7511376452 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7660309969 DE=-1.49D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7686255688 DE=-2.59D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7691507397 DE=-5.25D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7692811919 DE=-1.30D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7693174835 DE=-3.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7693283202 DE=-1.08D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7693319087 DE=-3.59D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7693332254 DE=-1.32D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7693337769 DE=-5.52D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7693340355 DE=-2.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7693341684 DE=-1.33D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7693342414 DE=-7.30D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7693342833 DE=-4.19D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7693343079 DE=-2.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7693343227 DE=-1.47D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7693343315 DE=-8.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7693343369 ( 1) 0.9373795 ( 3)-0.1566061 ( 69)-0.1483919 ( 28) 0.1389908 ( 24)-0.1164893 ( 21)-0.1127844 ( 64)-0.1121555 ( 101)-0.0421659 ( 29)-0.0413981 ( 60)-0.0395783 ( 110) 0.0340862 ( 31)-0.0340553 ( 26) 0.0339125 ( 14)-0.0329738 ( 11)-0.0326381 ( 40)-0.0321529 ( 78)-0.0316171 ( 105) 0.0268591 ( 154)-0.0261334 ( 98) 0.0146281 ( 171) 0.0143907 ( 57)-0.0138033 ( 74)-0.0135732 ( 150)-0.0125743 ( 32) 0.0113660 ( 93)-0.0111204 ( 112) 0.0110481 ( 126) 0.0108167 ( 157) 0.0105377 ( 116) 0.0102251 ( 153) 0.0099595 ( 135) 0.0094708 ( 158) 0.0088747 ( 67) 0.0077234 ( 114) 0.0076489 ( 146) 0.0071151 ( 122)-0.0070974 ( 55) 0.0070056 ( 66)-0.0068636 ( 84)-0.0063681 ( 51) 0.0063332 ( 61)-0.0058888 ( 139)-0.0058762 ( 175)-0.0049742 ( 108) 0.0041926 ( 119) 0.0038545 ( 133) 0.0017905 ( 162) 0.0017653 ( 70) 0.0009475 ( 113) 0.0009266 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195815D+01 2 -0.118215D-05 0.189776D+01 3 0.651458D-07 0.157200D-06 0.189260D+01 4 0.240327D-06 -0.376071D-05 0.239671D-06 0.108759D+00 5 0.184967D-07 0.178374D-06 0.157298D-06 -0.370826D-07 0.392804D-01 6 -0.100362D-06 0.124169D-06 -0.130798D-05 0.160398D-06 -0.153498D-05 6 6 0.103449D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:19:38 2009, MaxMem= 157286400 cpu: 48.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:19:38 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433889 TIMES. Leave Link 702 at Thu May 7 12:19:41 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876369 KCalc= 0 KAssym= 606915 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:19:49 2009, MaxMem= 157286400 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.51415451D-02 1.93398091D-02-1.21428290D-01 Cartesian Forces: Max 0.014500867 RMS 0.002979619 Leave Link 716 at Thu May 7 12:19:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:19:50 2009, MaxMem= 157286400 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= 85.965401852 ECS= 2.333273880 EG= 0.203093168 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.501768901 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 119.7861907357 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:19:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:19:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:19:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:19:51 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.680871562117176E-01 DIIS: error= 9.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.680871562117176E-01 IErMin= 1 ErrMin= 9.90D-03 ErrMax= 9.90D-03 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 4.09D-03 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.75D-03 MaxDP=2.38D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.495440104636344E-01 Delta-E= -0.018543145748 Rises=F Damp=F DIIS: error= 4.63D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.495440104636344E-01 IErMin= 2 ErrMin= 4.63D-03 ErrMax= 4.63D-03 EMaxC= 1.00D-01 BMatC= 8.84D-04 BMatP= 4.09D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.63D-02 Coeff-Com: -0.774D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.738D+00 0.174D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.10D-03 MaxDP=2.15D-02 DE=-1.85D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.437910458429513E-01 Delta-E= -0.005752964621 Rises=F Damp=F DIIS: error= 6.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.437910458429513E-01 IErMin= 3 ErrMin= 6.02D-04 ErrMax= 6.02D-04 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 8.84D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 Coeff-Com: 0.272D+00-0.733D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.270D+00-0.729D+00 0.146D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=6.88D-04 MaxDP=3.49D-03 DE=-5.75D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.436552788429196E-01 Delta-E= -0.000135767000 Rises=F Damp=F DIIS: error= 9.23D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.436552788429196E-01 IErMin= 4 ErrMin= 9.23D-05 ErrMax= 9.23D-05 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 2.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.280D+00-0.623D+00 0.144D+01 Coeff: -0.102D+00 0.280D+00-0.623D+00 0.144D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=7.95D-05 MaxDP=3.57D-04 DE=-1.36D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.436528172979251E-01 Delta-E= -0.000002461545 Rises=F Damp=F DIIS: error= 1.67D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.436528172979251E-01 IErMin= 5 ErrMin= 1.67D-05 ErrMax= 1.67D-05 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 4.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.547D-01 0.125D+00-0.412D+00 0.132D+01 Coeff: 0.200D-01-0.547D-01 0.125D+00-0.412D+00 0.132D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=6.58D-05 DE=-2.46D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.436527206599351E-01 Delta-E= -0.000000096638 Rises=F Damp=F DIIS: error= 3.36D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.436527206599351E-01 IErMin= 6 ErrMin= 3.36D-06 ErrMax= 3.36D-06 EMaxC= 1.00D-01 BMatC= 8.90D-10 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.200D-02 0.550D-02-0.135D-01 0.679D-01-0.389D+00 0.133D+01 Coeff: -0.200D-02 0.550D-02-0.135D-01 0.679D-01-0.389D+00 0.133D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=2.67D-05 DE=-9.66D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.436527139270453E-01 Delta-E= -0.000000006733 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.436527139270453E-01 IErMin= 7 ErrMin= 1.61D-06 ErrMax= 1.61D-06 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 8.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03 0.960D-03-0.158D-02-0.872D-02 0.123D+00-0.728D+00 Coeff-Com: 0.161D+01 Coeff: -0.355D-03 0.960D-03-0.158D-02-0.872D-02 0.123D+00-0.728D+00 Coeff: 0.161D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=1.67D-05 DE=-6.73D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.436527124298607E-01 Delta-E= -0.000000001497 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.436527124298607E-01 IErMin= 8 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 2.43D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.593D-03-0.161D-02 0.324D-02-0.531D-03-0.647D-01 0.511D+00 Coeff-Com: -0.154D+01 0.209D+01 Coeff: 0.593D-03-0.161D-02 0.324D-02-0.531D-03-0.647D-01 0.511D+00 Coeff: -0.154D+01 0.209D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=1.12D-05 DE=-1.50D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.436527120238566E-01 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.436527120238566E-01 IErMin= 9 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 2.40D-12 BMatP= 2.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.608D-03-0.129D-02 0.180D-02 0.905D-02-0.111D+00 Coeff-Com: 0.426D+00-0.913D+00 0.159D+01 Coeff: -0.223D-03 0.608D-03-0.129D-02 0.180D-02 0.905D-02-0.111D+00 Coeff: 0.426D+00-0.913D+00 0.159D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=3.59D-06 DE=-4.06D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.436527119891821E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.436527119891821E-01 IErMin=10 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-04-0.103D-03 0.224D-03-0.465D-03-0.132D-04 0.979D-02 Coeff-Com: -0.575D-01 0.190D+00-0.584D+00 0.144D+01 Coeff: 0.378D-04-0.103D-03 0.224D-03-0.465D-03-0.132D-04 0.979D-02 Coeff: -0.575D-01 0.190D+00-0.584D+00 0.144D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=8.94D-08 MaxDP=6.36D-07 DE=-3.47D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.436527119877326E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.00D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.436527119877326E-01 IErMin=11 ErrMin= 9.00D-09 ErrMax= 9.00D-09 EMaxC= 1.00D-01 BMatC= 9.11D-15 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-05 0.130D-04-0.287D-04 0.647D-04-0.712D-04-0.557D-03 Coeff-Com: 0.797D-02-0.406D-01 0.165D+00-0.581D+00 0.145D+01 Coeff: -0.481D-05 0.130D-04-0.287D-04 0.647D-04-0.712D-04-0.557D-03 Coeff: 0.797D-02-0.406D-01 0.165D+00-0.581D+00 0.145D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=8.57D-08 DE=-1.45D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.436527119876047E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.62D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.436527119876047E-01 IErMin=12 ErrMin= 2.62D-09 ErrMax= 2.62D-09 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 9.11D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-05-0.307D-05 0.717D-05-0.230D-04 0.896D-04-0.343D-03 Coeff-Com: -0.109D-02 0.116D-01-0.552D-01 0.210D+00-0.652D+00 0.149D+01 Coeff: 0.114D-05-0.307D-05 0.717D-05-0.230D-04 0.896D-04-0.343D-03 Coeff: -0.109D-02 0.116D-01-0.552D-01 0.210D+00-0.652D+00 0.149D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=1.28D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.93D-09 MaxDP=1.28D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.436527119876E-01 A.U. after 13 cycles Convg = 0.2928D-08 -V/T = 1.0009 KE=-4.958885835488D+01 PE=-1.690750853465D+02 EE= 9.892140567769D+01 Leave Link 502 at Thu May 7 12:19:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:19:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:19:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:19:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.49625244D-02 2.05737681D-02-1.41325366D-01 Cartesian Forces: Max 0.030067129 RMS 0.007322242 Leave Link 716 at Thu May 7 12:19:52 2009, MaxMem= 157286400 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: 0.043652711988 ONIOM: gridpoint 2 method: high system: model energy: -230.769334336914 ONIOM: gridpoint 3 method: low system: real energy: -0.034370489372 ONIOM: extrapolated energy = -230.847357538273 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.01956169D-01 2.99950852D-02-1.02529209D-01 ONIOM: Dipole moment (Debye): X= 0.2591 Y= 0.0762 Z= -0.2606 Tot= 0.3753 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:19:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.01956169D-01 2.99950852D-02-1.02529209D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905172 0.001731770 -0.000867486 2 1 0.000910344 0.000587924 0.000422959 3 1 -0.000863186 0.000274936 -0.000153299 4 6 -0.001278832 0.000291830 0.003352066 5 1 0.000145602 0.000540543 0.000096349 6 1 -0.001103995 -0.001979587 -0.000882620 7 6 0.002567951 0.004924463 0.000752811 8 1 0.000077491 -0.000064065 0.001036276 9 1 0.000293856 0.000259413 -0.001879292 10 6 -0.007163778 -0.002751540 -0.003696923 11 1 -0.002372708 -0.000454693 0.001623909 12 1 0.000496658 -0.000740480 0.000963142 13 6 0.002173336 0.003585576 -0.002442013 14 1 -0.000338517 -0.003561894 0.000883246 15 1 0.000674284 -0.002579650 0.000193606 16 6 0.002065453 0.001319464 0.001371352 17 1 -0.000606679 -0.000416474 -0.000893327 18 1 0.000446321 -0.001039832 0.000000877 19 6 -0.000625368 0.000597504 -0.006357783 20 1 0.001914031 0.000785950 0.001176322 21 1 -0.000360481 -0.000537583 -0.000730446 22 6 0.002791935 -0.002952759 0.002484260 23 1 0.001098723 -0.000522976 -0.000433077 24 1 -0.001493866 0.001675712 0.001819270 25 6 0.008566363 0.000402461 0.001814063 26 1 0.001856256 -0.000331269 -0.001930279 27 1 -0.000139292 -0.001272439 -0.001044602 28 6 -0.002156807 0.001571948 0.004668143 29 1 -0.000930439 -0.000217053 -0.000853843 30 1 -0.001070884 -0.000110079 0.000601465 31 6 -0.001753775 0.000847576 0.000295802 32 6 -0.003401017 0.000548339 0.000644602 33 6 -0.000328584 0.000144131 0.000853461 34 6 0.001486655 0.001725705 -0.001659700 35 1 -0.001346950 -0.000856634 0.000538325 36 6 -0.000849073 0.000880193 0.000332849 37 1 -0.000067077 0.000163058 0.000004649 38 6 -0.000057900 -0.002526641 -0.002132651 39 1 -0.000268567 0.000128025 -0.000222718 40 1 0.000107344 -0.000070872 0.000250258 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566363 RMS 0.001914169 Leave Link 716 at Thu May 7 12:19:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010425505 RMS 0.001761770 Search for a local minimum. Step number 17 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17618D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.88D-03 DEPred=-4.31D-03 R= 6.66D-01 SS= 1.41D+00 RLast= 1.85D+00 DXNew= 3.1172D+00 5.5554D+00 Trust test= 6.66D-01 RLast= 1.85D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00244 0.00281 0.00320 0.00503 Eigenvalues --- 0.00685 0.00946 0.01209 0.01679 0.01703 Eigenvalues --- 0.01784 0.01893 0.01992 0.02101 0.02315 Eigenvalues --- 0.02346 0.02443 0.02699 0.03021 0.03316 Eigenvalues --- 0.03358 0.03596 0.03874 0.04008 0.04352 Eigenvalues --- 0.04530 0.04627 0.04673 0.04711 0.04856 Eigenvalues --- 0.04932 0.05119 0.05153 0.05234 0.05702 Eigenvalues --- 0.06287 0.06659 0.07140 0.08178 0.08231 Eigenvalues --- 0.08472 0.08550 0.08687 0.08875 0.08983 Eigenvalues --- 0.09062 0.09178 0.09197 0.09449 0.10416 Eigenvalues --- 0.12114 0.12282 0.12548 0.12696 0.12913 Eigenvalues --- 0.13350 0.13704 0.14186 0.15907 0.15926 Eigenvalues --- 0.15963 0.15979 0.16878 0.20702 0.21501 Eigenvalues --- 0.21577 0.22118 0.22668 0.22972 0.23281 Eigenvalues --- 0.23704 0.24644 0.24862 0.26919 0.27693 Eigenvalues --- 0.27905 0.28174 0.28343 0.29406 0.30361 Eigenvalues --- 0.32416 0.32554 0.35817 0.36644 0.37094 Eigenvalues --- 0.37108 0.37162 0.37210 0.37225 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37244 Eigenvalues --- 0.37248 0.37272 0.37315 0.37458 0.38204 Eigenvalues --- 0.39256 0.40497 0.41386 0.44288 0.45945 Eigenvalues --- 0.47016 0.49697 0.56842 0.659361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.76540442D-03 EMin= 8.68969521D-04 Quartic linear search produced a step of -0.07033. Iteration 1 RMS(Cart)= 0.06435498 RMS(Int)= 0.00171180 Iteration 2 RMS(Cart)= 0.00254485 RMS(Int)= 0.00011019 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00011017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12312 -0.00065 0.00018 -0.00573 -0.00555 2.11757 R2 2.12081 0.00082 0.00018 -0.00057 -0.00039 2.12042 R3 2.89418 -0.00293 -0.00038 -0.00535 -0.00572 2.88846 R4 2.78695 -0.00066 -0.00038 0.00343 0.00303 2.78997 R5 2.12189 0.00045 -0.00001 0.00068 0.00067 2.12257 R6 2.11353 0.00206 0.00031 0.00197 0.00228 2.11580 R7 2.87340 0.00154 -0.00002 0.00381 0.00376 2.87717 R8 2.11676 0.00070 0.00031 -0.00363 -0.00332 2.11344 R9 2.11519 0.00170 0.00018 0.00304 0.00322 2.11841 R10 2.88103 -0.00713 -0.00045 -0.00943 -0.00982 2.87121 R11 2.11754 0.00186 0.00025 0.00254 0.00279 2.12034 R12 2.12934 -0.00130 -0.00023 -0.00311 -0.00334 2.12600 R13 2.85143 0.00703 0.00025 0.01161 0.01184 2.86327 R14 2.14011 -0.00365 -0.00040 -0.01217 -0.01256 2.12755 R15 2.11215 0.00173 0.00039 -0.00003 0.00037 2.11252 R16 2.86253 0.00396 0.00060 -0.00509 -0.00448 2.85805 R17 2.12699 -0.00065 -0.00013 -0.00316 -0.00330 2.12369 R18 2.12518 -0.00064 -0.00019 -0.00270 -0.00289 2.12229 R19 2.86332 0.00144 -0.00020 -0.00294 -0.00321 2.86011 R20 2.12080 -0.00157 -0.00008 -0.00333 -0.00341 2.11738 R21 2.12502 0.00072 0.00038 -0.00238 -0.00201 2.12302 R22 2.85468 0.00631 -0.00009 0.01873 0.01865 2.87333 R23 2.12719 0.00119 0.00044 -0.00414 -0.00370 2.12349 R24 2.12068 0.00051 0.00031 0.00037 0.00068 2.12136 R25 2.86295 0.00283 0.00060 0.00250 0.00311 2.86606 R26 2.11904 -0.00029 0.00050 -0.00390 -0.00340 2.11563 R27 2.13334 -0.00094 0.00006 -0.00384 -0.00378 2.12956 R28 2.85254 0.01043 0.00070 0.01559 0.01635 2.86890 R29 2.13077 -0.00089 0.00018 -0.00336 -0.00318 2.12759 R30 2.12790 -0.00041 0.00034 -0.00684 -0.00651 2.12140 R31 2.78189 0.00558 -0.00021 0.00927 0.00904 2.79094 R32 2.65521 0.00112 -0.00019 0.00062 0.00041 2.65562 R33 2.65041 0.00135 0.00027 -0.00116 -0.00084 2.64957 R34 2.63600 -0.00084 0.00014 -0.00372 -0.00360 2.63240 R35 2.03217 -0.00014 0.00009 -0.00103 -0.00094 2.03124 R36 2.63098 0.00170 0.00002 0.00068 0.00071 2.63170 R37 2.03320 0.00015 0.00003 -0.00042 -0.00039 2.03282 R38 2.65269 -0.00210 -0.00016 0.00023 0.00006 2.65275 R39 2.03308 -0.00003 0.00004 -0.00084 -0.00081 2.03227 R40 2.64871 0.00149 0.00023 -0.00151 -0.00133 2.64737 R41 2.03444 -0.00020 -0.00004 -0.00021 -0.00025 2.03419 A1 1.86415 0.00054 0.00021 0.00084 0.00101 1.86516 A2 1.90636 -0.00157 0.00002 -0.00097 -0.00075 1.90560 A3 1.93331 -0.00098 -0.00015 -0.00795 -0.00810 1.92520 A4 1.89691 0.00024 -0.00021 -0.00234 -0.00253 1.89438 A5 1.92408 -0.00049 -0.00012 0.00888 0.00902 1.93310 A6 1.93722 0.00220 0.00025 0.00153 0.00135 1.93857 A7 1.88370 0.00072 0.00032 -0.00167 -0.00126 1.88243 A8 1.89236 -0.00015 -0.00030 -0.01012 -0.01033 1.88204 A9 2.00806 -0.00185 -0.00031 0.01200 0.01144 2.01950 A10 1.85651 0.00005 0.00027 0.00786 0.00809 1.86460 A11 1.91126 0.00065 -0.00008 -0.00338 -0.00352 1.90774 A12 1.90592 0.00069 0.00014 -0.00482 -0.00444 1.90148 A13 1.93266 -0.00010 -0.00028 -0.00517 -0.00546 1.92720 A14 1.90846 0.00100 -0.00002 -0.00125 -0.00106 1.90740 A15 1.94642 -0.00134 0.00017 0.00509 0.00489 1.95131 A16 1.85600 0.00018 0.00057 -0.00089 -0.00038 1.85562 A17 1.91452 0.00026 -0.00045 0.00618 0.00587 1.92039 A18 1.90338 0.00008 0.00003 -0.00432 -0.00419 1.89919 A19 1.91638 -0.00235 -0.00126 0.01794 0.01657 1.93295 A20 1.87810 -0.00029 0.00054 0.00369 0.00411 1.88221 A21 2.01762 0.00195 -0.00097 -0.00250 -0.00320 2.01442 A22 1.86484 0.00019 0.00017 -0.00419 -0.00405 1.86079 A23 1.88826 0.00097 0.00131 -0.01969 -0.01851 1.86974 A24 1.89283 -0.00058 0.00028 0.00464 0.00495 1.89778 A25 1.87250 -0.00279 0.00070 0.00001 0.00080 1.87330 A26 1.92886 0.00068 -0.00014 -0.00740 -0.00739 1.92147 A27 1.99140 0.00372 0.00013 0.00588 0.00551 1.99691 A28 1.85579 0.00094 0.00004 0.00800 0.00800 1.86380 A29 1.86975 -0.00027 0.00038 0.00495 0.00543 1.87518 A30 1.93821 -0.00252 -0.00104 -0.01027 -0.01115 1.92706 A31 1.89128 0.00037 0.00019 -0.00670 -0.00650 1.88478 A32 1.91479 -0.00160 0.00030 0.01234 0.01258 1.92737 A33 1.98769 0.00203 -0.00178 -0.00556 -0.00740 1.98029 A34 1.85715 0.00062 0.00042 0.00766 0.00810 1.86525 A35 1.89677 -0.00227 0.00047 -0.00521 -0.00483 1.89195 A36 1.91145 0.00076 0.00052 -0.00185 -0.00127 1.91018 A37 1.91897 0.00166 -0.00149 0.01729 0.01575 1.93472 A38 1.88751 -0.00214 -0.00058 0.00009 -0.00052 1.88699 A39 1.96582 0.00181 0.00295 -0.01680 -0.01373 1.95208 A40 1.85809 0.00040 0.00000 -0.00399 -0.00396 1.85413 A41 1.94861 -0.00379 0.00007 -0.00814 -0.00813 1.94048 A42 1.88019 0.00202 -0.00114 0.01233 0.01125 1.89144 A43 1.87906 0.00083 -0.00166 0.00607 0.00454 1.88360 A44 1.91425 0.00048 -0.00165 -0.00298 -0.00451 1.90974 A45 2.04738 -0.00138 0.00502 -0.00048 0.00415 2.05153 A46 1.84269 0.00036 0.00025 0.00671 0.00694 1.84962 A47 1.85079 -0.00033 -0.00029 -0.00337 -0.00358 1.84721 A48 1.91739 0.00021 -0.00206 -0.00470 -0.00664 1.91075 A49 1.92007 -0.00285 -0.00201 -0.01617 -0.01832 1.90175 A50 1.86661 0.00018 -0.00079 -0.00130 -0.00210 1.86451 A51 2.03987 0.00071 0.00580 0.00141 0.00724 2.04712 A52 1.85457 -0.00024 -0.00021 -0.00673 -0.00701 1.84755 A53 1.90888 0.00169 -0.00166 0.01158 0.00996 1.91884 A54 1.86379 0.00050 -0.00163 0.01086 0.00921 1.87300 A55 1.89250 -0.00023 -0.00135 0.01007 0.00868 1.90118 A56 1.89209 -0.00217 -0.00062 -0.00363 -0.00401 1.88808 A57 1.97597 0.00657 0.00413 0.01671 0.02059 1.99656 A58 1.86368 0.00074 -0.00037 -0.00482 -0.00527 1.85842 A59 1.91376 -0.00211 -0.00114 -0.00637 -0.00757 1.90619 A60 1.92219 -0.00306 -0.00095 -0.01281 -0.01379 1.90840 A61 2.12028 0.00403 0.00039 0.01153 0.01169 2.13197 A62 2.07947 -0.00166 -0.00015 -0.00678 -0.00713 2.07234 A63 2.07798 -0.00239 -0.00012 -0.00162 -0.00179 2.07619 A64 2.09726 0.00131 -0.00009 0.00098 0.00087 2.09813 A65 2.10137 0.00060 -0.00040 0.00648 0.00599 2.10736 A66 2.08119 -0.00190 0.00035 -0.00563 -0.00537 2.07582 A67 2.09924 0.00059 0.00014 0.00088 0.00108 2.10032 A68 2.09216 -0.00020 -0.00005 0.00064 0.00056 2.09273 A69 2.08865 -0.00043 -0.00006 -0.00150 -0.00160 2.08704 A70 2.09597 0.00138 0.00022 0.00045 0.00069 2.09666 A71 2.08514 -0.00031 -0.00006 0.00303 0.00287 2.08801 A72 2.09778 -0.00105 -0.00011 -0.00170 -0.00191 2.09587 A73 2.09806 0.00017 -0.00013 -0.00053 -0.00076 2.09730 A74 2.09169 -0.00019 -0.00008 0.00386 0.00377 2.09546 A75 2.08851 0.00006 0.00017 -0.00195 -0.00178 2.08674 A76 2.10162 -0.00201 -0.00013 0.00464 0.00437 2.10599 A77 2.08821 0.00328 0.00032 -0.00331 -0.00297 2.08524 A78 2.07993 -0.00117 -0.00007 0.00048 0.00044 2.08037 D1 2.72413 0.00060 0.00404 -0.00793 -0.00385 2.72028 D2 0.71988 0.00024 0.00371 -0.01110 -0.00740 0.71248 D3 -1.41942 0.00074 0.00397 -0.00539 -0.00154 -1.42097 D4 0.69637 0.00069 0.00391 -0.00710 -0.00323 0.69313 D5 -1.30789 0.00033 0.00358 -0.01028 -0.00679 -1.31467 D6 2.83600 0.00082 0.00383 -0.00457 -0.00093 2.83507 D7 -1.42243 -0.00025 0.00404 -0.01757 -0.01364 -1.43607 D8 2.85650 -0.00061 0.00371 -0.02075 -0.01720 2.83930 D9 0.71720 -0.00012 0.00396 -0.01503 -0.01134 0.70586 D10 0.12040 0.00058 0.00356 -0.00648 -0.00298 0.11742 D11 3.08523 0.00107 0.00434 0.00536 0.00952 3.09476 D12 2.17990 0.00033 0.00365 -0.00481 -0.00116 2.17874 D13 -1.13845 0.00083 0.00443 0.00703 0.01134 -1.12711 D14 -2.00050 0.00175 0.00347 -0.00086 0.00256 -1.99794 D15 0.96433 0.00224 0.00425 0.01098 0.01507 0.97940 D16 0.14181 -0.00067 0.00617 0.00210 0.00825 0.15006 D17 2.18132 0.00009 0.00669 -0.00276 0.00399 2.18531 D18 -1.99540 0.00000 0.00682 -0.00574 0.00117 -1.99422 D19 2.26659 -0.00053 0.00631 0.00578 0.01197 2.27856 D20 -1.97708 0.00024 0.00683 0.00092 0.00771 -1.96938 D21 0.12938 0.00014 0.00696 -0.00206 0.00489 0.13427 D22 -1.99020 0.00029 0.00666 0.01060 0.01719 -1.97301 D23 0.04931 0.00105 0.00719 0.00574 0.01293 0.06224 D24 2.15578 0.00096 0.00732 0.00276 0.01011 2.16589 D25 0.89001 -0.00130 0.00336 -0.01456 -0.01128 0.87873 D26 -1.13353 -0.00012 0.00353 -0.02111 -0.01769 -1.15121 D27 3.03171 -0.00045 0.00341 -0.02823 -0.02507 3.00664 D28 -1.25758 -0.00044 0.00392 -0.01580 -0.01184 -1.26943 D29 3.00207 0.00074 0.00409 -0.02235 -0.01825 2.98382 D30 0.88412 0.00040 0.00396 -0.02948 -0.02563 0.85849 D31 2.99944 -0.00085 0.00347 -0.01574 -0.01228 2.98716 D32 0.97591 0.00033 0.00364 -0.02230 -0.01869 0.95722 D33 -1.14204 -0.00001 0.00351 -0.02942 -0.02607 -1.16811 D34 2.66823 0.00055 -0.01562 -0.03507 -0.05064 2.61759 D35 0.65200 0.00064 -0.01599 -0.04072 -0.05672 0.59528 D36 -1.54680 0.00055 -0.01458 -0.02538 -0.03998 -1.58678 D37 -1.45843 -0.00039 -0.01693 -0.02882 -0.04570 -1.50413 D38 2.80853 -0.00030 -0.01731 -0.03447 -0.05179 2.75674 D39 0.60973 -0.00039 -0.01589 -0.01913 -0.03504 0.57469 D40 0.55822 0.00004 -0.01588 -0.04169 -0.05757 0.50064 D41 -1.45801 0.00013 -0.01625 -0.04733 -0.06366 -1.52167 D42 2.62638 0.00004 -0.01484 -0.03200 -0.04691 2.57947 D43 -2.63850 0.00231 -0.00510 0.06106 0.05601 -2.58249 D44 -0.61762 0.00239 -0.00432 0.07314 0.06886 -0.54876 D45 1.53170 0.00362 -0.00468 0.07615 0.07144 1.60314 D46 -0.56878 0.00087 -0.00388 0.06792 0.06405 -0.50473 D47 1.45210 0.00095 -0.00310 0.08000 0.07690 1.52900 D48 -2.68176 0.00218 -0.00346 0.08301 0.07948 -2.60228 D49 1.45080 0.00051 -0.00416 0.07490 0.07080 1.52160 D50 -2.81151 0.00059 -0.00338 0.08698 0.08365 -2.72786 D51 -0.66219 0.00182 -0.00374 0.08999 0.08623 -0.57596 D52 -1.25568 0.00057 0.00813 -0.00106 0.00716 -1.24852 D53 0.76646 0.00074 0.00703 0.00358 0.01071 0.77717 D54 2.84226 0.00294 0.00701 0.00877 0.01602 2.85827 D55 2.91758 0.00040 0.00872 0.01491 0.02360 2.94118 D56 -1.34346 0.00057 0.00762 0.01954 0.02714 -1.31631 D57 0.73234 0.00276 0.00760 0.02474 0.03245 0.76479 D58 0.89546 0.00051 0.00765 0.00968 0.01732 0.91278 D59 2.91760 0.00068 0.00656 0.01432 0.02087 2.93847 D60 -1.28979 0.00287 0.00653 0.01951 0.02617 -1.26361 D61 -2.45987 0.00092 -0.01190 0.07957 0.06768 -2.39219 D62 -0.46312 0.00203 -0.01327 0.08921 0.07598 -0.38714 D63 1.73953 0.00162 -0.01356 0.07958 0.06608 1.80561 D64 1.65431 0.00027 -0.01226 0.07579 0.06350 1.71781 D65 -2.63213 0.00139 -0.01363 0.08544 0.07180 -2.56032 D66 -0.42948 0.00097 -0.01392 0.07581 0.06190 -0.36757 D67 -0.37981 0.00067 -0.01163 0.07771 0.06609 -0.31372 D68 1.61694 0.00179 -0.01299 0.08735 0.07439 1.69133 D69 -2.46359 0.00137 -0.01328 0.07772 0.06449 -2.39910 D70 1.33003 0.00080 0.03012 -0.08719 -0.05719 1.27284 D71 -2.94617 -0.00083 0.02848 -0.10401 -0.07557 -3.02174 D72 -0.85989 0.00040 0.02954 -0.09009 -0.06058 -0.92047 D73 -0.76869 0.00086 0.02922 -0.09216 -0.06295 -0.83164 D74 1.23829 -0.00076 0.02758 -0.10897 -0.08133 1.15697 D75 -2.95862 0.00047 0.02865 -0.09505 -0.06633 -3.02495 D76 -2.75205 0.00051 0.03002 -0.09599 -0.06604 -2.81809 D77 -0.74506 -0.00111 0.02839 -0.11281 -0.08442 -0.82949 D78 1.34121 0.00012 0.02945 -0.09889 -0.06943 1.27179 D79 -2.81467 -0.00083 -0.02071 -0.00365 -0.02444 -2.83911 D80 -0.79753 -0.00123 -0.02215 -0.00593 -0.02821 -0.82575 D81 1.34072 -0.00231 -0.02100 -0.01374 -0.03503 1.30569 D82 1.27301 0.00104 -0.02108 0.00731 -0.01375 1.25926 D83 -2.99304 0.00064 -0.02253 0.00503 -0.01752 -3.01056 D84 -0.85479 -0.00044 -0.02138 -0.00279 -0.02434 -0.87913 D85 -0.72689 0.00023 -0.01925 0.00377 -0.01542 -0.74231 D86 1.29025 -0.00017 -0.02069 0.00148 -0.01919 1.27106 D87 -2.85469 -0.00125 -0.01955 -0.00633 -0.02601 -2.88069 D88 0.60398 0.00216 -0.00254 0.09818 0.09555 0.69953 D89 -2.42439 0.00247 -0.00392 0.06602 0.06202 -2.36237 D90 -1.51188 -0.00048 -0.00278 0.07852 0.07575 -1.43613 D91 1.74294 -0.00017 -0.00416 0.04636 0.04222 1.78516 D92 2.72540 0.00169 -0.00113 0.09574 0.09443 2.81984 D93 -0.30296 0.00200 -0.00252 0.06358 0.06090 -0.24206 D94 -2.88633 0.00097 -0.00013 -0.02775 -0.02786 -2.91419 D95 0.16647 0.00097 -0.00169 -0.00391 -0.00558 0.16089 D96 0.14213 0.00071 0.00125 0.00406 0.00541 0.14754 D97 -3.08826 0.00071 -0.00030 0.02790 0.02769 -3.06056 D98 2.89778 -0.00069 0.00120 0.02653 0.02743 2.92521 D99 -0.15853 -0.00010 0.00088 0.02628 0.02693 -0.13160 D100 -0.13336 -0.00081 -0.00018 -0.00572 -0.00592 -0.13928 D101 3.09351 -0.00022 -0.00050 -0.00597 -0.00642 3.08710 D102 -0.00382 -0.00024 -0.00165 -0.00567 -0.00740 -0.01122 D103 3.03854 0.00004 -0.00097 0.01477 0.01371 3.05225 D104 -3.05765 -0.00036 -0.00006 -0.02984 -0.02985 -3.08750 D105 -0.01528 -0.00008 0.00061 -0.00941 -0.00874 -0.02403 D106 -0.01403 0.00066 -0.00050 0.00906 0.00847 -0.00556 D107 -3.04878 0.00023 -0.00007 -0.00576 -0.00578 -3.05456 D108 3.04246 0.00008 -0.00019 0.00941 0.00907 3.05153 D109 0.00771 -0.00034 0.00024 -0.00541 -0.00518 0.00253 D110 2.82210 0.00080 0.00176 0.02002 0.02165 2.84375 D111 -0.14356 -0.00014 0.00094 0.00862 0.00952 -0.13404 D112 -0.21954 0.00047 0.00107 -0.00084 0.00017 -0.21937 D113 3.09799 -0.00047 0.00026 -0.01224 -0.01196 3.08603 D114 -2.81436 -0.00051 -0.00065 -0.02251 -0.02288 -2.83724 D115 0.15267 -0.00012 0.00012 -0.01039 -0.01015 0.14252 D116 0.22059 -0.00011 -0.00110 -0.00736 -0.00836 0.21222 D117 -3.09557 0.00029 -0.00033 0.00476 0.00437 -3.09120 Item Value Threshold Converged? Maximum Force 0.010426 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.347982 0.001800 NO RMS Displacement 0.064130 0.001200 NO Predicted change in Energy=-2.376804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:19:54 2009, MaxMem= 157286400 cpu: 0.3 (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 -0.375513 1.301936 1.700776 2 1 0 -0.389570 0.203269 1.480757 3 1 0 -1.408631 1.579350 2.039546 4 6 0 -0.063590 2.067657 0.415199 5 1 0 -0.476889 3.106372 0.524125 6 1 0 -0.627970 1.580044 -0.419838 7 6 0 1.408604 2.148942 0.035545 8 1 0 2.019732 1.487637 0.698859 9 1 0 1.544007 1.760718 -1.007348 10 6 0 1.929896 3.574674 0.099230 11 1 0 1.666413 4.050815 1.080467 12 1 0 1.404863 4.169625 -0.698310 13 6 0 3.426006 3.728900 -0.084143 14 1 0 3.603870 4.734146 -0.558890 15 1 0 3.806097 2.960957 -0.802115 16 6 0 4.220954 3.687925 1.201851 17 1 0 5.117926 4.353316 1.076779 18 1 0 3.617369 4.110425 2.049474 19 6 0 4.702555 2.300762 1.568643 20 1 0 3.848588 1.658073 1.905015 21 1 0 5.113457 1.817135 0.641599 22 6 0 5.804216 2.342793 2.615779 23 1 0 6.596269 1.604946 2.314213 24 1 0 6.298016 3.350768 2.597777 25 6 0 5.429938 1.988402 4.042158 26 1 0 5.259535 0.883974 4.109854 27 1 0 6.335179 2.199905 4.679139 28 6 0 4.259161 2.731774 4.659793 29 1 0 4.298024 2.609543 5.778335 30 1 0 4.392256 3.827356 4.454356 31 6 0 2.934892 2.299420 4.169267 32 6 0 2.628379 0.947893 3.936291 33 6 0 1.986777 3.277513 3.837193 34 6 0 1.481031 0.601606 3.226256 35 1 0 3.301934 0.170168 4.247488 36 6 0 0.834520 2.930920 3.136048 37 1 0 2.184677 4.312154 4.055199 38 6 0 0.617707 1.601429 2.751276 39 1 0 1.297951 -0.429531 2.981734 40 1 0 0.149108 3.695675 2.813410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120570 0.000000 3 H 1.122076 1.801202 0.000000 4 C 1.528507 2.172009 2.164736 0.000000 5 H 2.156565 3.057904 2.344448 1.123213 0.000000 6 H 2.153621 2.358942 2.580310 1.119634 1.800991 7 C 2.583309 3.017899 3.503893 1.522531 2.170361 8 H 2.602983 2.840018 3.682325 2.181081 2.980595 9 H 3.350966 3.514973 4.246708 2.168460 2.870577 10 C 3.611813 4.319133 4.346481 2.518912 2.488464 11 H 3.480025 4.380743 4.060032 2.714480 2.407328 12 H 4.141134 4.868296 4.703310 2.795447 2.483112 13 C 4.850530 5.425644 5.701257 3.896967 3.998765 14 H 5.720284 6.374682 6.467594 4.637809 4.524949 15 H 5.148075 5.515430 6.097315 4.153831 4.485981 16 C 5.202824 5.785979 6.069600 4.647731 4.781970 17 H 6.314916 6.907866 7.156658 5.701757 5.758668 18 H 4.894109 5.625378 5.627354 4.515885 4.483053 19 C 5.177054 5.507898 6.171610 4.909268 5.344779 20 H 4.244004 4.500937 5.259529 4.206239 4.765939 21 H 5.613918 5.795866 6.674460 5.188047 5.738283 22 C 6.333218 6.650475 7.275991 6.272909 6.664108 23 H 7.005274 7.173653 8.009652 6.940755 7.449044 24 H 7.038346 7.475179 7.927292 6.846901 7.089365 25 C 6.297346 6.604101 7.137493 6.583309 6.965415 26 H 6.142647 6.268007 7.016706 6.586899 7.120608 27 H 7.396647 7.709635 8.204824 7.690443 8.030572 28 C 5.681586 6.173355 6.349617 6.094571 6.298749 29 H 6.338633 6.799476 6.899692 6.934013 7.117117 30 H 6.057356 6.696429 6.673464 6.266250 6.298817 31 C 4.248200 4.761721 4.890849 4.810160 5.057517 32 C 3.761149 3.961330 4.504867 4.571505 5.093583 33 C 3.748012 4.544315 4.200486 4.168669 4.132234 34 C 2.502860 2.589323 3.273288 3.526642 4.172387 35 H 4.614137 4.613362 5.389826 5.441843 6.063351 36 C 2.485512 3.417377 2.839152 2.992464 2.927920 37 H 4.599923 5.489758 4.943980 4.831363 4.583266 38 C 1.476391 2.140952 2.147811 2.477658 2.902273 39 H 2.727510 2.345442 3.499844 3.831037 4.657521 40 H 2.691313 3.776644 2.739388 2.906389 2.445399 6 7 8 9 10 6 H 0.000000 7 C 2.163020 0.000000 8 H 2.875821 1.118385 0.000000 9 H 2.257276 1.121017 1.792214 0.000000 10 C 3.284914 1.519379 2.173327 2.159597 0.000000 11 H 3.690504 2.185280 2.615405 3.101370 1.122033 12 H 3.303920 2.149818 3.085969 2.432632 1.125032 13 C 4.600544 2.565249 2.759341 2.875408 1.515176 14 H 5.279789 3.443229 3.825082 3.644918 2.140021 15 H 4.659829 2.666273 2.759474 2.568997 2.170070 16 C 5.530380 3.411458 3.152721 3.969979 2.545102 17 H 6.553337 4.438750 4.237187 4.882423 3.424241 18 H 5.524784 3.575188 3.354941 4.377684 2.634018 19 C 5.734805 3.636420 2.935173 4.111424 3.386690 20 H 5.044859 3.112779 2.197402 3.715305 3.258159 21 H 5.843530 3.768730 3.111749 3.932325 3.676706 22 C 7.153305 5.100645 4.327608 5.622743 4.781308 23 H 7.724331 5.692111 4.854671 6.048338 5.528202 24 H 7.759559 5.649404 5.037943 6.174609 5.037196 25 C 7.534880 5.678894 4.801867 6.375721 5.505745 26 H 7.460922 5.747156 4.742956 6.384324 5.866129 27 H 8.652702 6.770281 5.913801 7.448782 6.501698 28 C 7.142352 5.463427 4.717194 6.358577 5.189864 29 H 7.983899 6.445195 5.678941 7.372287 6.228302 30 H 7.349207 5.589735 5.020649 6.497209 5.009410 31 C 5.854176 4.409065 3.679707 5.387217 4.381951 32 C 5.475335 4.259834 3.338075 5.126023 4.702222 33 C 5.276421 4.007553 3.613016 5.095713 3.750188 34 C 4.324261 3.546848 2.731847 4.389865 4.338076 35 H 6.262255 5.024013 3.996566 5.764847 5.539060 36 C 4.075300 3.248720 3.070453 4.363539 3.291888 37 H 5.949905 4.630269 4.389775 5.705232 4.032181 38 C 3.407071 2.881056 2.488179 3.874359 3.556527 39 H 4.395254 3.916733 3.067249 4.557468 4.974117 40 H 3.941274 3.419832 3.584131 4.504220 3.248480 11 12 13 14 15 11 H 0.000000 12 H 1.801824 0.000000 13 C 2.134506 2.157883 0.000000 14 H 2.628340 2.274589 1.125850 0.000000 15 H 3.051254 2.690275 1.117895 1.801182 0.000000 16 C 2.583041 3.431183 1.512416 2.139060 2.171744 17 H 3.464746 4.119651 2.144815 2.261153 2.681382 18 H 2.179165 3.528315 2.175892 2.681935 3.080334 19 C 3.538243 4.416616 2.529992 3.413922 2.619158 20 H 3.341704 4.365431 2.902353 3.948790 3.004641 21 H 4.130865 4.591648 2.651233 3.496996 2.258723 22 C 4.732434 5.803000 3.855743 4.542974 4.007069 23 H 5.639848 6.527141 4.507090 5.196255 4.397196 24 H 4.923824 5.956313 3.947673 4.374552 4.233306 25 C 5.214334 6.590220 4.906265 5.660678 5.200933 26 H 5.667151 6.983727 5.389346 6.273932 5.527548 27 H 6.178486 7.556770 5.787052 6.428015 6.084374 28 C 4.612352 6.238886 4.918672 5.627926 5.485456 29 H 5.574281 7.263000 6.031752 6.719837 6.608163 30 H 4.343188 5.965872 4.641261 5.155236 5.359545 31 C 3.770558 5.434331 4.513990 5.360120 5.090311 32 C 4.325417 5.775472 4.953191 5.957680 5.281282 33 C 2.881002 4.658892 4.201430 4.905336 4.993327 34 C 4.066426 5.304600 4.951934 5.992634 5.215385 35 H 5.269191 6.637428 5.607406 6.634932 5.791474 36 C 2.484275 4.069641 4.209775 4.957165 4.933589 37 H 3.030830 4.819157 4.360647 4.845823 5.296059 38 C 3.144977 4.372057 4.522420 5.448696 4.963943 39 H 4.880992 5.891213 5.587555 6.672094 5.666014 40 H 2.330544 3.759485 4.374355 4.938240 5.194748 16 17 18 19 20 16 C 0.000000 17 H 1.123810 0.000000 18 H 1.123070 1.804662 0.000000 19 C 1.513506 2.151150 2.164188 0.000000 20 H 2.180229 3.092173 2.467461 1.120471 0.000000 21 H 2.147161 2.573251 3.078891 1.123453 1.794830 22 C 2.513024 2.623303 2.868366 1.520498 2.190549 23 H 3.349369 3.357123 3.901455 2.150857 2.778492 24 H 2.525168 2.170518 2.839645 2.169591 3.056933 25 C 3.523828 3.805738 3.429165 2.597100 2.679023 26 H 4.171004 4.610415 4.165556 2.962308 2.729710 27 H 4.333092 4.369883 4.236946 3.514373 3.764636 28 C 3.587903 4.025526 3.020983 3.152392 2.984996 29 H 4.702452 5.081104 4.076805 4.240342 4.013713 30 H 3.259996 3.494461 2.542446 3.279347 3.391239 31 C 3.519582 4.306693 2.870372 3.144500 2.524480 32 C 4.185837 5.096230 3.813107 3.426108 2.473731 33 C 3.479226 4.310607 2.559006 3.670942 3.134045 34 C 4.596821 5.650008 4.273239 4.001628 2.909832 35 H 4.742901 5.554273 4.522873 3.698294 2.828404 36 C 3.972670 4.960984 3.211872 4.220847 3.495738 37 H 3.560573 4.180506 2.473102 4.070427 3.799479 38 C 4.442699 5.534329 3.973105 4.309718 3.340353 39 H 5.354005 6.410670 5.182664 4.587227 3.467443 40 H 4.379168 5.304483 3.575535 4.922307 4.320087 21 22 23 24 25 21 H 0.000000 22 C 2.156583 0.000000 23 H 2.245306 1.123702 0.000000 24 H 2.753515 1.122577 1.793671 0.000000 25 C 3.419546 1.516652 2.119707 2.166988 0.000000 26 H 3.594569 2.158029 2.351804 3.074068 1.119545 27 H 4.235664 2.135368 2.452553 2.378641 1.126916 28 C 4.208595 2.591620 3.497650 2.965130 1.518154 29 H 5.261075 3.513052 4.276831 3.829535 2.163645 30 H 4.370153 2.752803 3.791700 2.702951 2.151381 31 C 4.174109 3.263161 4.162835 3.858175 2.517566 32 C 4.217368 3.711527 4.336705 4.586030 2.990418 33 C 4.703260 4.115628 5.134624 4.486458 3.682278 34 C 4.620875 4.700461 5.291897 5.581776 4.264125 35 H 4.358503 3.693803 4.080292 4.670575 2.806516 36 C 5.076622 5.031346 5.969202 5.505979 4.777786 37 H 5.143495 4.364788 5.460966 4.468546 3.991455 38 C 4.970818 5.240978 5.994518 5.945559 4.997369 39 H 5.008176 5.303406 5.714618 6.280027 4.903490 40 H 5.735018 5.818040 6.796045 6.162348 5.684344 26 27 28 29 30 26 H 0.000000 27 H 1.792420 0.000000 28 C 2.171991 2.143154 0.000000 29 H 2.585715 2.350753 1.125872 0.000000 30 H 3.087774 2.544420 1.122594 1.801352 0.000000 31 C 2.722312 3.439742 1.476900 2.131526 2.130674 32 C 2.637649 3.982427 2.522922 2.990305 3.416278 33 C 4.063781 4.558368 2.477545 3.091291 2.543530 34 C 3.890703 5.313020 3.782942 4.298880 4.515409 35 H 2.088220 3.675150 2.765520 3.047333 3.821860 36 C 4.971825 5.759580 3.753615 4.368160 3.898592 37 H 4.605449 4.698677 2.677054 3.214703 2.295160 38 C 4.889483 6.063359 4.263837 4.870741 4.701325 39 H 4.323436 5.930328 4.645266 5.104643 5.464835 40 H 5.975190 6.632175 4.607686 5.213824 4.551302 31 32 33 34 35 31 C 0.000000 32 C 1.405295 0.000000 33 C 1.402092 2.418388 0.000000 34 C 2.426016 1.393008 2.790968 0.000000 35 H 2.162071 1.074884 3.399054 2.131840 0.000000 36 C 2.424438 2.791185 1.392633 2.419053 3.865900 37 H 2.151031 3.395477 1.075720 3.866579 4.294332 38 C 2.804860 2.423669 2.421327 1.403774 3.390020 39 H 3.396614 2.139746 3.866324 1.075431 2.444938 40 H 3.398304 3.867551 2.144765 3.393777 4.942275 36 37 38 39 40 36 C 0.000000 37 H 2.139059 0.000000 38 C 1.400930 3.391702 0.000000 39 H 3.395763 4.941881 2.154215 0.000000 40 H 1.076445 2.462850 2.146931 4.285498 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): 0.7351850 0.4836259 0.3511273 Leave Link 202 at Thu May 7 12:19:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:19:55 2009, MaxMem= 157286400 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= 561.962709293 ECS= 6.596593924 EG= 0.703823100 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 569.263126317 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.7029778252 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:19:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:19:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:19:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:19:56 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.197989417150666E-01 DIIS: error= 9.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.197989417150666E-01 IErMin= 1 ErrMin= 9.80D-03 ErrMax= 9.80D-03 EMaxC= 1.00D-01 BMatC= 3.93D-03 BMatP= 3.93D-03 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.32D-03 MaxDP=2.08D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.337905482173255E-01 Delta-E= -0.013991606502 Rises=F Damp=F DIIS: error= 4.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.337905482173255E-01 IErMin= 2 ErrMin= 4.34D-03 ErrMax= 4.34D-03 EMaxC= 1.00D-01 BMatC= 6.09D-04 BMatP= 3.93D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 Coeff-Com: -0.577D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.552D+00 0.155D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=8.77D-04 MaxDP=1.52D-02 DE=-1.40D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.367640631092172E-01 Delta-E= -0.002973514892 Rises=F Damp=F DIIS: error= 6.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.367640631092172E-01 IErMin= 3 ErrMin= 6.49D-04 ErrMax= 6.49D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 6.09D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.49D-03 Coeff-Com: 0.182D+00-0.594D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D+00-0.590D+00 0.141D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=2.75D-03 DE=-2.97D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.368315766314709E-01 Delta-E= -0.000067513522 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.368315766314709E-01 IErMin= 4 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-01 0.248D+00-0.655D+00 0.148D+01 Coeff: -0.744D-01 0.248D+00-0.655D+00 0.148D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.11D-05 MaxDP=3.04D-04 DE=-6.75D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.368330448361576E-01 Delta-E= -0.000001468205 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.368330448361576E-01 IErMin= 5 ErrMin= 9.84D-06 ErrMax= 9.84D-06 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-01-0.719D-01 0.195D+00-0.570D+00 0.143D+01 Coeff: 0.215D-01-0.719D-01 0.195D+00-0.570D+00 0.143D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.00D-06 MaxDP=6.06D-05 DE=-1.47D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.368331195639939E-01 Delta-E= -0.000000074728 Rises=F Damp=F DIIS: error= 3.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.368331195639939E-01 IErMin= 6 ErrMin= 3.31D-06 ErrMax= 3.31D-06 EMaxC= 1.00D-01 BMatC= 7.43D-10 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-02 0.143D-01-0.394D-01 0.131D+00-0.491D+00 0.139D+01 Coeff: -0.427D-02 0.143D-01-0.394D-01 0.131D+00-0.491D+00 0.139D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.09D-05 DE=-7.47D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.368331267836766E-01 Delta-E= -0.000000007220 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.368331267836766E-01 IErMin= 7 ErrMin= 1.84D-06 ErrMax= 1.84D-06 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 7.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.974D-03-0.247D-02 0.609D-03 0.691D-01-0.621D+00 Coeff-Com: 0.155D+01 Coeff: -0.291D-03 0.974D-03-0.247D-02 0.609D-03 0.691D-01-0.621D+00 Coeff: 0.155D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=2.03D-05 DE=-7.22D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.368331288112813E-01 Delta-E= -0.000000002028 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.368331288112813E-01 IErMin= 8 ErrMin= 9.06D-07 ErrMax= 9.06D-07 EMaxC= 1.00D-01 BMatC= 3.86D-11 BMatP= 1.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03-0.155D-02 0.421D-02-0.132D-01 0.372D-01 0.210D-01 Coeff-Com: -0.714D+00 0.167D+01 Coeff: 0.464D-03-0.155D-02 0.421D-02-0.132D-01 0.372D-01 0.210D-01 Coeff: -0.714D+00 0.167D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=1.30D-05 DE=-2.03D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.368331293846040E-01 Delta-E= -0.000000000573 Rises=F Damp=F DIIS: error= 2.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.368331293846040E-01 IErMin= 9 ErrMin= 2.97D-07 ErrMax= 2.97D-07 EMaxC= 1.00D-01 BMatC= 7.04D-12 BMatP= 3.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-04 0.172D-03-0.453D-03 0.128D-02-0.268D-02 0.229D-01 Coeff-Com: 0.606D-02-0.422D+00 0.139D+01 Coeff: -0.520D-04 0.172D-03-0.453D-03 0.128D-02-0.268D-02 0.229D-01 Coeff: 0.606D-02-0.422D+00 0.139D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=4.57D-06 DE=-5.73D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.368331294548625E-01 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 7.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.368331294548625E-01 IErMin=10 ErrMin= 7.45D-08 ErrMax= 7.45D-08 EMaxC= 1.00D-01 BMatC= 7.32D-13 BMatP= 7.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.480D-04-0.135D-03 0.480D-03-0.227D-02 0.628D-02 Coeff-Com: 0.114D-01-0.340D-01-0.235D+00 0.125D+01 Coeff: -0.140D-04 0.480D-04-0.135D-03 0.480D-03-0.227D-02 0.628D-02 Coeff: 0.114D-01-0.340D-01-0.235D+00 0.125D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=1.16D-06 DE=-7.03D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.368331294590689E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.368331294590689E-01 IErMin=11 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 5.46D-14 BMatP= 7.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-05-0.379D-05 0.114D-04-0.550D-04 0.316D-03-0.144D-02 Coeff-Com: 0.156D-02 0.543D-02 0.167D-01-0.296D+00 0.127D+01 Coeff: 0.104D-05-0.379D-05 0.114D-04-0.550D-04 0.316D-03-0.144D-02 Coeff: 0.156D-02 0.543D-02 0.167D-01-0.296D+00 0.127D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.84D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.368331294588415E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.80D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.368331294590689E-01 IErMin=12 ErrMin= 4.80D-09 ErrMax= 4.80D-09 EMaxC= 1.00D-01 BMatC= 4.05D-15 BMatP= 5.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-05 0.415D-05-0.112D-04 0.385D-04-0.154D-03 0.414D-03 Coeff-Com: 0.594D-04-0.225D-02-0.256D-02 0.620D-01-0.426D+00 0.137D+01 Coeff: -0.124D-05 0.415D-05-0.112D-04 0.385D-04-0.154D-03 0.414D-03 Coeff: 0.594D-04-0.225D-02-0.256D-02 0.620D-01-0.426D+00 0.137D+01 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=3.10D-09 MaxDP=4.30D-08 DE= 2.27D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.10D-09 MaxDP=4.30D-08 DE= 2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.368331294588E-01 A.U. after 13 cycles Convg = 0.3101D-08 -V/T = 0.9997 KE=-1.437572565906D+02 PE=-1.110246192480D+03 EE= 5.972636381161D+02 Leave Link 502 at Thu May 7 12:19:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:19:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:19:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:19:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.04159642D-01 2.75182521D-02-1.04199635D-01 Cartesian Forces: Max 0.019475607 RMS 0.005153542 Leave Link 716 at Thu May 7 12:19:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:19:57 2009, MaxMem= 157286400 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 203.3114044711 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:19:58 2009, MaxMem= 157286400 cpu: 0.3 (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 5.832D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:19:58 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:19:58 2009, MaxMem= 157286400 cpu: 0.2 (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= -231.081021288628 Leave Link 401 at Thu May 7 12:19:59 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:20:03 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000110 CU -0.000652 UV -0.000101 TOTAL -230.769764 ITN= 1 MaxIt= 64 E= -230.7689008728 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7699917260 DE=-1.09D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7701135487 DE=-1.22D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7701333594 DE=-1.98D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7701381123 DE=-4.75D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7701396056 DE=-1.49D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7701401493 DE=-5.44D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7701403701 DE=-2.21D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7701404691 DE=-9.90D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7701405178 DE=-4.86D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7701405435 DE=-2.58D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7701405580 DE=-1.44D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7701405664 DE=-8.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7701405714 ( 1) 0.9376557 ( 3)-0.1562242 ( 69)-0.1480637 ( 28) 0.1388663 ( 24)-0.1161716 ( 21)-0.1124749 ( 64)-0.1118602 ( 101)-0.0421426 ( 29)-0.0413842 ( 60)-0.0394267 ( 110) 0.0339867 ( 31)-0.0339657 ( 26) 0.0338351 ( 14)-0.0328930 ( 11)-0.0327441 ( 40)-0.0322957 ( 78)-0.0315489 ( 105) 0.0267402 ( 154)-0.0260135 ( 98) 0.0145484 ( 171) 0.0143108 ( 57)-0.0137477 ( 74)-0.0135216 ( 150)-0.0125017 ( 32) 0.0113178 ( 93)-0.0110776 ( 112) 0.0109983 ( 126) 0.0107871 ( 157) 0.0104941 ( 116) 0.0101853 ( 153) 0.0099086 ( 135) 0.0094472 ( 158) 0.0088600 ( 67) 0.0076871 ( 114) 0.0076099 ( 146) 0.0070885 ( 122)-0.0070592 ( 55) 0.0070027 ( 66)-0.0068680 ( 84)-0.0063373 ( 51) 0.0062982 ( 61)-0.0058575 ( 139)-0.0058454 ( 175)-0.0049417 ( 108) 0.0041778 ( 119) 0.0038437 ( 133) 0.0017907 ( 162) 0.0017671 ( 70) 0.0010549 ( 113) 0.0010350 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195837D+01 2 -0.671740D-06 0.189819D+01 3 -0.183492D-07 0.455620D-07 0.189306D+01 4 -0.107377D-06 -0.191310D-05 -0.229445D-06 0.108296D+00 5 0.194318D-07 -0.198363D-07 -0.675011D-06 -0.243305D-07 0.390499D-01 6 0.168095D-06 -0.608797D-07 -0.647313D-06 0.445687D-07 -0.850288D-06 6 6 0.103038D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:20:53 2009, MaxMem= 157286400 cpu: 48.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:20:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433985 TIMES. Leave Link 702 at Thu May 7 12:20:57 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876507 KCalc= 0 KAssym= 607302 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:21:05 2009, MaxMem= 157286400 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.40317873D-02 1.68451555D-02-1.02059793D-01 Cartesian Forces: Max 0.013376949 RMS 0.002745407 Leave Link 716 at Thu May 7 12:21:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:21:05 2009, MaxMem= 157286400 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= 85.968568470 ECS= 2.333505254 EG= 0.203004162 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.505077886 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 119.7894997206 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:21:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:21:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:21:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:21:07 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.446818130929501E-01 DIIS: error= 3.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.446818130929501E-01 IErMin= 1 ErrMin= 3.54D-03 ErrMax= 3.54D-03 EMaxC= 1.00D-01 BMatC= 5.13D-04 BMatP= 5.13D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.27D-03 MaxDP=5.98D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.430662705360589E-01 Delta-E= -0.001615542557 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.430662705360589E-01 IErMin= 2 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 6.77D-05 BMatP= 5.13D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.504D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.497D+00 0.150D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=7.89D-04 MaxDP=3.87D-03 DE=-1.62D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.427644416519257E-01 Delta-E= -0.000301828884 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.427644416519257E-01 IErMin= 3 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 6.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.178D+00-0.615D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.178D+00-0.614D+00 0.144D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=8.28D-04 DE=-3.02D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.427541667992983E-01 Delta-E= -0.000010274853 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.427541667992983E-01 IErMin= 4 ErrMin= 4.09D-05 ErrMax= 4.09D-05 EMaxC= 1.00D-01 BMatC= 9.44D-08 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D+00 0.367D+00-0.978D+00 0.172D+01 Coeff: -0.104D+00 0.367D+00-0.978D+00 0.172D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.07D-05 MaxDP=2.83D-04 DE=-1.03D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.427534411927724E-01 Delta-E= -0.000000725607 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.427534411927724E-01 IErMin= 5 ErrMin= 6.87D-06 ErrMax= 6.87D-06 EMaxC= 1.00D-01 BMatC= 2.79D-09 BMatP= 9.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-01-0.996D-01 0.271D+00-0.580D+00 0.138D+01 Coeff: 0.282D-01-0.996D-01 0.271D+00-0.580D+00 0.138D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=6.29D-05 DE=-7.26D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.427534162657821E-01 Delta-E= -0.000000024927 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.427534162657821E-01 IErMin= 6 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 3.87D-10 BMatP= 2.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-01 0.524D-01-0.144D+00 0.323D+00-0.947D+00 0.173D+01 Coeff: -0.148D-01 0.524D-01-0.144D+00 0.323D+00-0.947D+00 0.173D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=3.29D-05 DE=-2.49D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.427534110714163E-01 Delta-E= -0.000000005194 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.427534110714163E-01 IErMin= 7 ErrMin= 1.45D-06 ErrMax= 1.45D-06 EMaxC= 1.00D-01 BMatC= 7.94D-11 BMatP= 3.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-02-0.780D-02 0.217D-01-0.534D-01 0.214D+00-0.964D+00 Coeff-Com: 0.179D+01 Coeff: 0.220D-02-0.780D-02 0.217D-01-0.534D-01 0.214D+00-0.964D+00 Coeff: 0.179D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=2.14D-05 DE=-5.19D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.427534097304374E-01 Delta-E= -0.000000001341 Rises=F Damp=F DIIS: error= 4.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.427534097304374E-01 IErMin= 8 ErrMin= 4.46D-07 ErrMax= 4.46D-07 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 7.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.403D-03-0.142D-02 0.389D-02-0.734D-02-0.202D-02 0.277D+00 Coeff-Com: -0.879D+00 0.161D+01 Coeff: 0.403D-03-0.142D-02 0.389D-02-0.734D-02-0.202D-02 0.277D+00 Coeff: -0.879D+00 0.161D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=8.00D-07 MaxDP=5.87D-06 DE=-1.34D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.427534096331215E-01 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 7.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.427534096331215E-01 IErMin= 9 ErrMin= 7.86D-08 ErrMax= 7.86D-08 EMaxC= 1.00D-01 BMatC= 5.87D-13 BMatP= 7.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-03 0.132D-02-0.361D-02 0.736D-02-0.128D-01-0.652D-01 Coeff-Com: 0.287D+00-0.774D+00 0.156D+01 Coeff: -0.375D-03 0.132D-02-0.361D-02 0.736D-02-0.128D-01-0.652D-01 Coeff: 0.287D+00-0.774D+00 0.156D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.17D-06 DE=-9.73D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.427534096278634E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.427534096278634E-01 IErMin=10 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 5.87D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.472D-03 0.129D-02-0.256D-02 0.398D-02 0.267D-01 Coeff-Com: -0.110D+00 0.287D+00-0.696D+00 0.149D+01 Coeff: 0.134D-03-0.472D-03 0.129D-02-0.256D-02 0.398D-02 0.267D-01 Coeff: -0.110D+00 0.287D+00-0.696D+00 0.149D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=1.92D-07 DE=-5.26D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.427534096277213E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.16D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.427534096277213E-01 IErMin=11 ErrMin= 3.16D-09 ErrMax= 3.16D-09 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 2.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-04 0.146D-03-0.397D-03 0.775D-03-0.106D-02-0.964D-02 Coeff-Com: 0.376D-01-0.970D-01 0.241D+00-0.627D+00 0.146D+01 Coeff: -0.414D-04 0.146D-03-0.397D-03 0.775D-03-0.106D-02-0.964D-02 Coeff: 0.376D-01-0.970D-01 0.241D+00-0.627D+00 0.146D+01 Gap= 0.368 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=3.86D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.07D-09 MaxDP=3.86D-08 DE=-1.42D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.427534096277E-01 A.U. after 12 cycles Convg = 0.5075D-08 -V/T = 1.0009 KE=-4.958952500045D+01 PE=-1.690823442246D+02 EE= 9.892512291405D+01 Leave Link 502 at Thu May 7 12:21:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:21:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:21:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:21:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.32379468D-02 1.83374614D-02-1.18470358D-01 Cartesian Forces: Max 0.028802656 RMS 0.007062891 Leave Link 716 at Thu May 7 12:21:08 2009, MaxMem= 157286400 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: 0.042753409628 ONIOM: gridpoint 2 method: high system: model energy: -230.770140571388 ONIOM: gridpoint 3 method: low system: real energy: -0.036833129459 ONIOM: extrapolated energy = -230.849727110475 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 9.49534825D-02 2.60259463D-02-8.77890701D-02 ONIOM: Dipole moment (Debye): X= 0.2413 Y= 0.0662 Z= -0.2231 Tot= 0.3353 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:21:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.49534825D-02 2.60259463D-02-8.77890701D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003873295 0.001631258 0.001097235 2 1 0.000380056 -0.001583015 -0.000127212 3 1 -0.000489096 0.000453605 0.000654403 4 6 -0.000812404 0.001492979 0.000557003 5 1 0.000076737 0.000220972 -0.000390025 6 1 -0.001030851 -0.000787090 -0.000978747 7 6 0.000107983 0.002193776 0.000880948 8 1 0.001245872 -0.000409160 0.002014499 9 1 -0.000034948 0.000248944 -0.001087165 10 6 -0.001571652 0.001532642 -0.000689663 11 1 -0.003990127 -0.001955178 0.001398317 12 1 0.000456391 -0.000489592 0.000092660 13 6 -0.003045700 -0.000624008 -0.003858219 14 1 0.000068557 -0.000475340 -0.000543971 15 1 0.000538092 -0.002004629 -0.000892593 16 6 0.001087448 0.000350044 0.001632808 17 1 0.000284023 0.000869159 -0.000171177 18 1 0.000040112 -0.000393686 0.000238936 19 6 0.004741174 -0.001020482 0.000730181 20 1 -0.000024144 0.001310291 0.001767195 21 1 0.000950346 -0.000906977 -0.000187465 22 6 -0.001682410 -0.000328046 0.000287486 23 1 0.001359649 -0.000646456 -0.001259801 24 1 -0.001273073 0.000854034 0.001498360 25 6 0.000693668 0.000336154 0.000627270 26 1 -0.002132887 -0.001465849 -0.000629835 27 1 -0.000391793 0.000384635 0.000053347 28 6 -0.001469376 -0.002865103 -0.000081983 29 1 0.000284070 -0.001501393 -0.000459062 30 1 0.000416763 0.002011710 -0.000099332 31 6 0.002823886 0.000691046 0.001875041 32 6 -0.000066586 0.000624512 0.001085017 33 6 -0.000417058 0.000479483 -0.000678760 34 6 -0.000570694 0.001955625 -0.001944204 35 1 0.001426768 0.000404387 0.000074418 36 6 -0.000713373 0.000457622 0.000684773 37 1 0.000031595 0.000355726 0.000076890 38 6 -0.001764016 -0.001437302 -0.003012898 39 1 0.000129318 -0.000218580 -0.000404148 40 1 0.000464387 0.000253282 0.000169471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004741174 RMS 0.001329388 Leave Link 716 at Thu May 7 12:21:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006252249 RMS 0.001290209 Search for a local minimum. Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12902D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.37D-03 DEPred=-2.38D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 4.66D-01 DXNew= 5.0454D+00 1.3978D+00 Trust test= 9.97D-01 RLast= 4.66D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00237 0.00277 0.00322 0.00523 Eigenvalues --- 0.00675 0.00958 0.01141 0.01654 0.01687 Eigenvalues --- 0.01774 0.01890 0.01999 0.02089 0.02285 Eigenvalues --- 0.02345 0.02442 0.02662 0.03013 0.03305 Eigenvalues --- 0.03389 0.03586 0.03766 0.04050 0.04355 Eigenvalues --- 0.04526 0.04592 0.04638 0.04687 0.04750 Eigenvalues --- 0.04859 0.05078 0.05185 0.05276 0.05622 Eigenvalues --- 0.06283 0.06611 0.07164 0.08166 0.08228 Eigenvalues --- 0.08448 0.08539 0.08726 0.08907 0.09000 Eigenvalues --- 0.09107 0.09156 0.09306 0.09666 0.10380 Eigenvalues --- 0.12096 0.12391 0.12519 0.12706 0.12852 Eigenvalues --- 0.13233 0.13749 0.14262 0.15928 0.15949 Eigenvalues --- 0.15974 0.16203 0.16877 0.20692 0.21466 Eigenvalues --- 0.22047 0.22186 0.22645 0.23041 0.23326 Eigenvalues --- 0.24255 0.24743 0.25293 0.26700 0.27376 Eigenvalues --- 0.27829 0.28120 0.28233 0.29482 0.29990 Eigenvalues --- 0.32420 0.32653 0.36632 0.36729 0.36994 Eigenvalues --- 0.37104 0.37158 0.37201 0.37223 0.37227 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37244 Eigenvalues --- 0.37266 0.37287 0.37381 0.37574 0.38282 Eigenvalues --- 0.39724 0.39931 0.42911 0.45614 0.46183 Eigenvalues --- 0.47038 0.49725 0.58894 0.614701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.39631171D-03 EMin= 8.45351159D-04 Quartic linear search produced a step of 0.45150. Iteration 1 RMS(Cart)= 0.08155598 RMS(Int)= 0.00316766 Iteration 2 RMS(Cart)= 0.00463071 RMS(Int)= 0.00065365 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00065362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11757 0.00157 -0.00250 0.00283 0.00033 2.11790 R2 2.12042 0.00076 -0.00018 0.00034 0.00017 2.12058 R3 2.88846 -0.00181 -0.00258 -0.00061 -0.00267 2.88579 R4 2.78997 -0.00208 0.00137 -0.00369 -0.00227 2.78770 R5 2.12257 0.00014 0.00030 -0.00018 0.00012 2.12268 R6 2.11580 0.00159 0.00103 0.00231 0.00334 2.11914 R7 2.87717 -0.00149 0.00170 -0.00048 0.00151 2.87868 R8 2.11344 0.00212 -0.00150 0.00308 0.00159 2.11503 R9 2.11841 0.00092 0.00145 0.00168 0.00314 2.12155 R10 2.87121 -0.00490 -0.00443 -0.00521 -0.00923 2.86198 R11 2.12034 0.00133 0.00126 0.00241 0.00367 2.12400 R12 2.12600 -0.00054 -0.00151 -0.00139 -0.00290 2.12310 R13 2.86327 0.00250 0.00535 -0.00076 0.00486 2.86812 R14 2.12755 -0.00018 -0.00567 -0.00237 -0.00804 2.11951 R15 2.11252 0.00213 0.00016 0.00311 0.00328 2.11579 R16 2.85805 0.00625 -0.00202 0.01314 0.01092 2.86897 R17 2.12369 0.00076 -0.00149 0.00126 -0.00023 2.12347 R18 2.12229 0.00001 -0.00130 -0.00112 -0.00242 2.11987 R19 2.86011 0.00285 -0.00145 0.00775 0.00593 2.86604 R20 2.11738 -0.00020 -0.00154 -0.00009 -0.00164 2.11575 R21 2.12302 0.00089 -0.00091 -0.00045 -0.00136 2.12166 R22 2.87333 -0.00130 0.00842 0.00170 0.01003 2.88335 R23 2.12349 0.00172 -0.00167 0.00077 -0.00091 2.12258 R24 2.12136 0.00018 0.00031 -0.00104 -0.00073 2.12063 R25 2.86606 -0.00020 0.00140 0.00112 0.00202 2.86808 R26 2.11563 0.00173 -0.00154 0.00206 0.00052 2.11615 R27 2.12956 -0.00021 -0.00171 -0.00227 -0.00398 2.12558 R28 2.86890 -0.00120 0.00738 -0.00969 -0.00245 2.86645 R29 2.12759 -0.00028 -0.00143 -0.00248 -0.00391 2.12368 R30 2.12140 0.00203 -0.00294 0.00267 -0.00026 2.12113 R31 2.79094 -0.00291 0.00408 -0.01326 -0.00932 2.78162 R32 2.65562 -0.00184 0.00019 -0.00537 -0.00530 2.65032 R33 2.64957 0.00153 -0.00038 0.00183 0.00154 2.65111 R34 2.63240 0.00085 -0.00162 -0.00049 -0.00208 2.63033 R35 2.03124 0.00062 -0.00042 0.00150 0.00108 2.03232 R36 2.63170 0.00149 0.00032 0.00101 0.00123 2.63293 R37 2.03282 0.00036 -0.00018 0.00068 0.00050 2.03332 R38 2.65275 -0.00110 0.00003 -0.00022 -0.00004 2.65271 R39 2.03227 0.00028 -0.00036 0.00045 0.00008 2.03235 R40 2.64737 0.00183 -0.00060 0.00140 0.00061 2.64799 R41 2.03419 -0.00017 -0.00011 -0.00040 -0.00052 2.03367 A1 1.86516 0.00054 0.00045 0.00067 0.00108 1.86624 A2 1.90560 -0.00120 -0.00034 0.00053 0.00019 1.90580 A3 1.92520 -0.00088 -0.00366 -0.00199 -0.00576 1.91944 A4 1.89438 0.00001 -0.00114 0.00053 -0.00038 1.89400 A5 1.93310 -0.00123 0.00407 -0.00366 0.00077 1.93387 A6 1.93857 0.00267 0.00061 0.00386 0.00405 1.94262 A7 1.88243 0.00181 -0.00057 0.00573 0.00563 1.88807 A8 1.88204 0.00105 -0.00466 -0.00135 -0.00603 1.87601 A9 2.01950 -0.00456 0.00516 -0.00610 -0.00169 2.01780 A10 1.86460 -0.00072 0.00365 0.00152 0.00507 1.86967 A11 1.90774 0.00115 -0.00159 0.00009 -0.00153 1.90622 A12 1.90148 0.00150 -0.00200 0.00067 -0.00088 1.90060 A13 1.92720 0.00042 -0.00246 0.00215 -0.00082 1.92638 A14 1.90740 0.00064 -0.00048 -0.00175 -0.00188 1.90552 A15 1.95131 -0.00138 0.00221 0.00064 0.00311 1.95442 A16 1.85562 0.00022 -0.00017 0.00287 0.00274 1.85836 A17 1.92039 -0.00009 0.00265 -0.00146 0.00136 1.92176 A18 1.89919 0.00027 -0.00189 -0.00241 -0.00463 1.89456 A19 1.93295 -0.00256 0.00748 -0.00217 0.00544 1.93839 A20 1.88221 0.00102 0.00186 0.00273 0.00440 1.88661 A21 2.01442 -0.00227 -0.00144 -0.01304 -0.01448 1.99994 A22 1.86079 -0.00026 -0.00183 0.00178 -0.00010 1.86069 A23 1.86974 0.00421 -0.00836 0.01322 0.00450 1.87424 A24 1.89778 -0.00003 0.00224 -0.00157 0.00107 1.89885 A25 1.87330 -0.00142 0.00036 0.00029 0.00152 1.87482 A26 1.92147 -0.00031 -0.00334 -0.00907 -0.01183 1.90964 A27 1.99691 0.00266 0.00249 0.00275 0.00260 1.99951 A28 1.86380 0.00041 0.00361 0.00283 0.00610 1.86990 A29 1.87518 -0.00041 0.00245 0.00634 0.00934 1.88452 A30 1.92706 -0.00108 -0.00503 -0.00250 -0.00662 1.92044 A31 1.88478 -0.00010 -0.00293 0.00166 -0.00074 1.88404 A32 1.92737 -0.00092 0.00568 -0.00010 0.00507 1.93244 A33 1.98029 0.00168 -0.00334 -0.00241 -0.00591 1.97439 A34 1.86525 0.00023 0.00366 0.00124 0.00487 1.87012 A35 1.89195 -0.00082 -0.00218 0.00645 0.00447 1.89641 A36 1.91018 -0.00015 -0.00057 -0.00632 -0.00701 1.90317 A37 1.93472 -0.00150 0.00711 -0.00971 -0.00316 1.93156 A38 1.88699 -0.00141 -0.00024 0.00408 0.00393 1.89092 A39 1.95208 0.00565 -0.00620 0.01419 0.00871 1.96079 A40 1.85413 0.00146 -0.00179 0.00234 0.00067 1.85480 A41 1.94048 -0.00315 -0.00367 -0.00989 -0.01427 1.92620 A42 1.89144 -0.00123 0.00508 -0.00102 0.00433 1.89578 A43 1.88360 -0.00052 0.00205 -0.00522 -0.00206 1.88154 A44 1.90974 0.00172 -0.00204 0.01045 0.00998 1.91972 A45 2.05153 -0.00208 0.00187 -0.01230 -0.01514 2.03639 A46 1.84962 0.00007 0.00313 0.00807 0.01053 1.86016 A47 1.84721 0.00099 -0.00161 0.00389 0.00392 1.85113 A48 1.91075 -0.00004 -0.00300 -0.00317 -0.00496 1.90580 A49 1.90175 -0.00076 -0.00827 -0.00349 -0.01130 1.89045 A50 1.86451 0.00042 -0.00095 0.00403 0.00475 1.86926 A51 2.04712 0.00112 0.00327 0.00075 0.00045 2.04757 A52 1.84755 0.00079 -0.00317 0.01121 0.00750 1.85505 A53 1.91884 -0.00042 0.00450 -0.00587 -0.00012 1.91872 A54 1.87300 -0.00111 0.00416 -0.00496 0.00004 1.87304 A55 1.90118 -0.00100 0.00392 -0.00714 -0.00252 1.89866 A56 1.88808 0.00043 -0.00181 0.00694 0.00564 1.89373 A57 1.99656 -0.00021 0.00930 -0.01394 -0.00688 1.98969 A58 1.85842 0.00038 -0.00238 0.00808 0.00540 1.86382 A59 1.90619 0.00033 -0.00342 -0.00437 -0.00657 1.89961 A60 1.90840 0.00011 -0.00623 0.01205 0.00579 1.91419 A61 2.13197 -0.00293 0.00528 -0.01645 -0.01074 2.12123 A62 2.07234 0.00326 -0.00322 0.01286 0.00876 2.08110 A63 2.07619 -0.00034 -0.00081 0.00356 0.00285 2.07904 A64 2.09813 0.00042 0.00039 -0.00077 -0.00064 2.09748 A65 2.10736 -0.00142 0.00271 -0.00702 -0.00422 2.10314 A66 2.07582 0.00100 -0.00243 0.00747 0.00509 2.08091 A67 2.10032 -0.00007 0.00049 -0.00135 -0.00080 2.09952 A68 2.09273 0.00007 0.00025 0.00177 0.00199 2.09472 A69 2.08704 0.00003 -0.00072 0.00004 -0.00077 2.08628 A70 2.09666 0.00122 0.00031 0.00150 0.00181 2.09847 A71 2.08801 -0.00051 0.00130 -0.00055 0.00064 2.08865 A72 2.09587 -0.00067 -0.00086 -0.00066 -0.00161 2.09426 A73 2.09730 0.00005 -0.00034 -0.00050 -0.00109 2.09622 A74 2.09546 -0.00048 0.00170 -0.00046 0.00128 2.09674 A75 2.08674 0.00047 -0.00080 0.00150 0.00077 2.08750 A76 2.10599 -0.00219 0.00197 -0.00377 -0.00228 2.10371 A77 2.08524 0.00342 -0.00134 0.00466 0.00355 2.08879 A78 2.08037 -0.00113 0.00020 0.00064 0.00089 2.08126 D1 2.72028 0.00042 -0.00174 -0.00345 -0.00513 2.71516 D2 0.71248 -0.00018 -0.00334 -0.00743 -0.01081 0.70166 D3 -1.42097 0.00017 -0.00070 -0.00309 -0.00391 -1.42488 D4 0.69313 0.00042 -0.00146 -0.00484 -0.00631 0.68683 D5 -1.31467 -0.00018 -0.00306 -0.00882 -0.01199 -1.32667 D6 2.83507 0.00018 -0.00042 -0.00448 -0.00508 2.82998 D7 -1.43607 0.00025 -0.00616 -0.00308 -0.00960 -1.44567 D8 2.83930 -0.00035 -0.00776 -0.00706 -0.01528 2.82402 D9 0.70586 0.00000 -0.00512 -0.00272 -0.00838 0.69748 D10 0.11742 0.00038 -0.00135 0.00753 0.00628 0.12370 D11 3.09476 0.00093 0.00430 0.01827 0.02238 3.11714 D12 2.17874 -0.00027 -0.00053 0.00483 0.00448 2.18322 D13 -1.12711 0.00028 0.00512 0.01558 0.02059 -1.10652 D14 -1.99794 0.00070 0.00116 0.00562 0.00724 -1.99070 D15 0.97940 0.00126 0.00680 0.01637 0.02335 1.00274 D16 0.15006 -0.00079 0.00373 -0.01382 -0.01035 0.13972 D17 2.18531 0.00010 0.00180 -0.01014 -0.00862 2.17670 D18 -1.99422 -0.00002 0.00053 -0.01393 -0.01370 -2.00792 D19 2.27856 -0.00076 0.00540 -0.01054 -0.00532 2.27324 D20 -1.96938 0.00013 0.00348 -0.00686 -0.00359 -1.97297 D21 0.13427 0.00002 0.00221 -0.01065 -0.00867 0.12560 D22 -1.97301 -0.00014 0.00776 -0.00830 -0.00060 -1.97362 D23 0.06224 0.00075 0.00584 -0.00461 0.00113 0.06337 D24 2.16589 0.00064 0.00456 -0.00840 -0.00395 2.16193 D25 0.87873 -0.00130 -0.00509 -0.00650 -0.01198 0.86675 D26 -1.15121 -0.00018 -0.00799 -0.00904 -0.01745 -1.16866 D27 3.00664 0.00060 -0.01132 -0.00029 -0.01244 2.99420 D28 -1.26943 -0.00082 -0.00535 -0.00865 -0.01407 -1.28350 D29 2.98382 0.00030 -0.00824 -0.01119 -0.01954 2.96427 D30 0.85849 0.00108 -0.01157 -0.00244 -0.01454 0.84395 D31 2.98716 -0.00119 -0.00555 -0.00990 -0.01546 2.97170 D32 0.95722 -0.00008 -0.00844 -0.01243 -0.02094 0.93628 D33 -1.16811 0.00071 -0.01177 -0.00369 -0.01593 -1.18404 D34 2.61759 0.00013 -0.02286 -0.04799 -0.07069 2.54690 D35 0.59528 0.00060 -0.02561 -0.04675 -0.07257 0.52271 D36 -1.58678 0.00026 -0.01805 -0.03815 -0.05624 -1.64301 D37 -1.50413 -0.00149 -0.02063 -0.04952 -0.07011 -1.57423 D38 2.75674 -0.00102 -0.02338 -0.04829 -0.07199 2.68476 D39 0.57469 -0.00136 -0.01582 -0.03968 -0.05566 0.51903 D40 0.50064 0.00037 -0.02599 -0.04140 -0.06735 0.43329 D41 -1.52167 0.00084 -0.02874 -0.04016 -0.06923 -1.59090 D42 2.57947 0.00050 -0.02118 -0.03156 -0.05290 2.52656 D43 -2.58249 0.00116 0.02529 0.04397 0.06915 -2.51334 D44 -0.54876 0.00088 0.03109 0.04635 0.07739 -0.47138 D45 1.60314 0.00121 0.03225 0.03622 0.06775 1.67088 D46 -0.50473 0.00072 0.02892 0.05041 0.07925 -0.42548 D47 1.52900 0.00044 0.03472 0.05280 0.08748 1.61648 D48 -2.60228 0.00078 0.03588 0.04267 0.07784 -2.52444 D49 1.52160 0.00040 0.03197 0.05605 0.08829 1.60988 D50 -2.72786 0.00012 0.03777 0.05844 0.09652 -2.63134 D51 -0.57596 0.00046 0.03893 0.04831 0.08688 -0.48908 D52 -1.24852 0.00028 0.00323 0.02538 0.02931 -1.21921 D53 0.77717 0.00038 0.00484 0.02524 0.03067 0.80784 D54 2.85827 0.00135 0.00723 0.03510 0.04392 2.90219 D55 2.94118 -0.00008 0.01065 0.02035 0.03090 2.97208 D56 -1.31631 0.00002 0.01226 0.02021 0.03226 -1.28405 D57 0.76479 0.00098 0.01465 0.03007 0.04551 0.81030 D58 0.91278 0.00018 0.00782 0.01873 0.02645 0.93923 D59 2.93847 0.00028 0.00942 0.01858 0.02781 2.96628 D60 -1.26361 0.00124 0.01182 0.02844 0.04106 -1.22256 D61 -2.39219 -0.00005 0.03056 0.08859 0.11812 -2.27407 D62 -0.38714 0.00065 0.03430 0.10075 0.13473 -0.25241 D63 1.80561 0.00045 0.02984 0.09577 0.12454 1.93016 D64 1.71781 0.00008 0.02867 0.09818 0.12654 1.84435 D65 -2.56032 0.00077 0.03242 0.11034 0.14315 -2.41717 D66 -0.36757 0.00057 0.02795 0.10536 0.13297 -0.23460 D67 -0.31372 0.00082 0.02984 0.10152 0.13118 -0.18254 D68 1.69133 0.00152 0.03359 0.11368 0.14779 1.83912 D69 -2.39910 0.00132 0.02912 0.10870 0.13760 -2.26150 D70 1.27284 -0.00169 -0.02582 -0.12241 -0.14866 1.12418 D71 -3.02174 -0.00092 -0.03412 -0.10901 -0.14303 3.11842 D72 -0.92047 -0.00132 -0.02735 -0.11185 -0.13898 -1.05945 D73 -0.83164 -0.00045 -0.02842 -0.11081 -0.13944 -0.97108 D74 1.15697 0.00031 -0.03672 -0.09741 -0.13381 1.02316 D75 -3.02495 -0.00008 -0.02995 -0.10025 -0.12976 3.12847 D76 -2.81809 -0.00102 -0.02982 -0.12068 -0.15133 -2.96943 D77 -0.82949 -0.00025 -0.03812 -0.10728 -0.14570 -0.97519 D78 1.27179 -0.00065 -0.03135 -0.11011 -0.14166 1.13013 D79 -2.83911 -0.00081 -0.01103 0.01071 -0.00124 -2.84035 D80 -0.82575 -0.00066 -0.01274 0.02021 0.00685 -0.81890 D81 1.30569 -0.00033 -0.01581 0.03149 0.01384 1.31953 D82 1.25926 -0.00028 -0.00621 0.02014 0.01410 1.27336 D83 -3.01056 -0.00013 -0.00791 0.02964 0.02219 -2.98837 D84 -0.87913 0.00019 -0.01099 0.04092 0.02918 -0.84994 D85 -0.74231 -0.00040 -0.00696 0.01260 0.00529 -0.73702 D86 1.27106 -0.00024 -0.00867 0.02210 0.01338 1.28444 D87 -2.88069 0.00008 -0.01174 0.03339 0.02038 -2.86032 D88 0.69953 -0.00064 0.04314 0.04116 0.08459 0.78412 D89 -2.36237 -0.00060 0.02800 0.04140 0.07037 -2.29200 D90 -1.43613 0.00056 0.03420 0.06353 0.09748 -1.33865 D91 1.78516 0.00060 0.01906 0.06377 0.08326 1.86841 D92 2.81984 -0.00015 0.04264 0.04955 0.09147 2.91131 D93 -0.24206 -0.00010 0.02750 0.04979 0.07725 -0.16481 D94 -2.91419 -0.00056 -0.01258 -0.01087 -0.02238 -2.93657 D95 0.16089 -0.00052 -0.00252 -0.01631 -0.01816 0.14273 D96 0.14754 -0.00045 0.00244 -0.01071 -0.00791 0.13963 D97 -3.06056 -0.00041 0.01250 -0.01614 -0.00370 -3.06426 D98 2.92521 0.00052 0.01238 0.01005 0.02133 2.94654 D99 -0.13160 0.00001 0.01216 0.00375 0.01532 -0.11628 D100 -0.13928 0.00069 -0.00267 0.01123 0.00810 -0.13118 D101 3.08710 0.00018 -0.00290 0.00493 0.00209 3.08919 D102 -0.01122 -0.00024 -0.00334 -0.00178 -0.00506 -0.01627 D103 3.05225 0.00034 0.00619 0.00250 0.00835 3.06061 D104 -3.08750 -0.00019 -0.01348 0.00410 -0.00887 -3.09636 D105 -0.02403 0.00039 -0.00395 0.00838 0.00454 -0.01948 D106 -0.00556 -0.00017 0.00382 0.00075 0.00467 -0.00089 D107 -3.05456 -0.00062 -0.00261 -0.00611 -0.00829 -3.06285 D108 3.05153 0.00034 0.00410 0.00712 0.01078 3.06231 D109 0.00253 -0.00012 -0.00234 0.00025 -0.00218 0.00034 D110 2.84375 0.00176 0.00977 0.02512 0.03419 2.87794 D111 -0.13404 0.00079 0.00430 0.01403 0.01790 -0.11614 D112 -0.21937 0.00117 0.00008 0.02081 0.02063 -0.19873 D113 3.08603 0.00020 -0.00540 0.00972 0.00435 3.09038 D114 -2.83724 -0.00111 -0.01033 -0.02389 -0.03354 -2.87078 D115 0.14252 -0.00068 -0.00458 -0.01373 -0.01795 0.12457 D116 0.21222 -0.00071 -0.00378 -0.01716 -0.02062 0.19161 D117 -3.09120 -0.00027 0.00197 -0.00700 -0.00502 -3.09622 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.450510 0.001800 NO RMS Displacement 0.081175 0.001200 NO Predicted change in Energy=-2.067731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:21:08 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.391403 1.340943 1.721696 2 1 0 -0.429786 0.240433 1.513190 3 1 0 -1.412777 1.642247 2.075625 4 6 0 -0.087820 2.087413 0.424529 5 1 0 -0.482538 3.134512 0.522165 6 1 0 -0.670155 1.590072 -0.394666 7 6 0 1.380845 2.140523 0.023600 8 1 0 1.991590 1.484039 0.693436 9 1 0 1.494720 1.729630 -1.014958 10 6 0 1.923384 3.554352 0.044563 11 1 0 1.672602 4.068923 1.011849 12 1 0 1.413373 4.135940 -0.770231 13 6 0 3.425365 3.657325 -0.147792 14 1 0 3.626822 4.601586 -0.718548 15 1 0 3.778398 2.805920 -0.783439 16 6 0 4.224677 3.709828 1.141883 17 1 0 5.097082 4.399479 0.980730 18 1 0 3.608962 4.143954 1.973049 19 6 0 4.751002 2.354038 1.572033 20 1 0 3.912534 1.693900 1.910715 21 1 0 5.205394 1.851219 0.676919 22 6 0 5.813887 2.463329 2.661258 23 1 0 6.695304 1.843346 2.344468 24 1 0 6.177895 3.522118 2.737252 25 6 0 5.427109 1.968276 4.042855 26 1 0 5.240507 0.865784 3.982129 27 1 0 6.326644 2.099941 4.705198 28 6 0 4.259092 2.653630 4.726144 29 1 0 4.291449 2.415277 5.823901 30 1 0 4.392650 3.764076 4.631404 31 6 0 2.942638 2.265619 4.194088 32 6 0 2.621727 0.924879 3.936376 33 6 0 2.015203 3.265187 3.864119 34 6 0 1.476260 0.606265 3.212637 35 1 0 3.284550 0.136009 4.244526 36 6 0 0.863058 2.946353 3.148472 37 1 0 2.225774 4.293777 4.099513 38 6 0 0.624885 1.623330 2.753002 39 1 0 1.277100 -0.418782 2.955233 40 1 0 0.189741 3.724692 2.833862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120745 0.000000 3 H 1.122165 1.802134 0.000000 4 C 1.527097 2.171051 2.163285 0.000000 5 H 2.159645 3.059510 2.346366 1.123276 0.000000 6 H 2.149129 2.349301 2.580028 1.121402 1.805844 7 C 2.581418 3.017881 3.501915 1.523332 2.169972 8 H 2.599318 2.842818 3.677661 2.181816 2.979045 9 H 3.346314 3.508983 4.244158 2.169001 2.871584 10 C 3.615272 4.321612 4.348716 2.518179 2.488541 11 H 3.493691 4.396443 4.066932 2.714850 2.399488 12 H 4.156792 4.877111 4.722766 2.806686 2.503522 13 C 4.840282 5.412597 5.693131 3.890327 3.999236 14 H 5.721251 6.360533 6.477858 4.628850 4.536355 15 H 5.080266 5.437374 6.039592 4.113767 4.468574 16 C 5.220727 5.817095 6.076812 4.663095 4.782564 17 H 6.326701 6.937395 7.153976 5.704228 5.739563 18 H 4.891112 5.635640 5.611321 4.504828 4.456951 19 C 5.243385 5.595655 6.225144 4.980166 5.394562 20 H 4.322520 4.596339 5.328114 4.285608 4.829088 21 H 5.716299 5.920239 6.767586 5.304488 5.832954 22 C 6.375591 6.726276 7.296699 6.322533 6.683650 23 H 7.131737 7.350324 8.115029 7.053829 7.517268 24 H 6.996039 7.478585 7.847927 6.831270 7.029810 25 C 6.295745 6.609680 7.124628 6.597039 6.977055 26 H 6.087179 6.216023 6.964469 6.522267 7.061991 27 H 7.389826 7.700392 8.186744 7.711656 8.058106 28 C 5.690076 6.175125 6.341785 6.141672 6.355135 29 H 6.317546 6.752943 6.869159 6.959793 7.170541 30 H 6.101241 6.737597 6.688583 6.370527 6.407001 31 C 4.252479 4.760445 4.883248 4.839939 5.096059 32 C 3.762562 3.956265 4.500471 4.585434 5.116227 33 C 3.752925 4.544664 4.193290 4.200076 4.174259 34 C 2.500165 2.579722 3.273009 3.523307 4.179421 35 H 4.618352 4.611659 5.388670 5.456486 6.085881 36 C 2.487309 3.415787 2.833923 3.010285 2.956944 37 H 4.606828 5.492783 4.936171 4.870962 4.634250 38 C 1.475187 2.135854 2.147385 2.478933 2.913192 39 H 2.720689 2.329702 3.500998 3.814248 4.652101 40 H 2.693864 3.777308 2.734879 2.926194 2.478753 6 7 8 9 10 6 H 0.000000 7 C 2.164381 0.000000 8 H 2.877516 1.119224 0.000000 9 H 2.256308 1.122677 1.796053 0.000000 10 C 3.282951 1.514496 2.170688 2.153125 0.000000 11 H 3.689376 2.186431 2.623884 3.100302 1.123973 12 H 3.311130 2.147769 3.083705 2.420089 1.123497 13 C 4.594320 2.551495 2.736156 2.862756 1.517745 14 H 5.257198 3.413506 3.792991 3.589129 2.140266 15 H 4.628073 2.615784 2.668560 2.535189 2.164905 16 C 5.551012 3.435208 3.184638 4.003225 2.554257 17 H 6.560908 4.453021 4.269240 4.907940 3.415114 18 H 5.517177 3.574716 3.365777 4.384879 2.628281 19 C 5.817258 3.714996 3.023770 4.205446 3.430647 20 H 5.130945 3.189064 2.283820 3.795611 3.301593 21 H 5.978174 3.890719 3.234753 4.079991 3.751282 22 C 7.221084 5.168492 4.409228 5.719098 4.813879 23 H 7.862378 5.806739 4.997993 6.192313 5.566715 24 H 7.774156 5.681937 5.084889 6.262924 5.035124 25 C 7.550580 5.705816 4.822435 6.411092 5.547798 26 H 7.390322 5.673791 4.664032 6.304603 5.808281 27 H 8.673165 6.810282 5.938541 7.496987 6.574613 28 C 7.186886 5.537283 4.772027 6.438616 5.308863 29 H 7.998066 6.495429 5.698967 7.420364 6.348698 30 H 7.457860 5.739229 5.145022 6.664711 5.213479 31 C 5.879226 4.455089 3.710784 5.433038 4.462988 32 C 5.480593 4.281051 3.350581 5.141350 4.748475 33 C 5.306072 4.051773 3.636795 5.141423 3.831586 34 C 4.311335 3.540199 2.717061 4.374339 4.350612 35 H 6.267064 5.045631 4.012377 5.779731 5.583684 36 C 4.091952 3.268377 3.072320 4.383328 3.335896 37 H 5.991166 4.686520 4.421632 5.767764 4.132893 38 C 3.403828 2.878992 2.475701 3.868518 3.570796 39 H 4.364529 3.892978 3.040879 4.519452 4.967441 40 H 3.964772 3.438879 3.584496 4.527323 3.288575 11 12 13 14 15 11 H 0.000000 12 H 1.802082 0.000000 13 C 2.141579 2.159773 0.000000 14 H 2.664015 2.262489 1.121596 0.000000 15 H 3.041810 2.713387 1.119629 1.803220 0.000000 16 C 2.580493 3.426541 1.518195 2.147992 2.173265 17 H 3.440537 4.087179 2.149184 2.256116 2.718575 18 H 2.163106 3.513725 2.183685 2.730282 3.068757 19 C 3.568078 4.449847 2.532521 3.400296 2.588128 20 H 3.386146 4.404184 2.886143 3.930559 2.917713 21 H 4.184615 4.657640 2.666583 3.464641 2.253978 22 C 4.738008 5.825570 3.875748 4.558342 4.015784 23 H 5.653017 6.546460 4.493815 5.138632 4.383913 24 H 4.855273 5.948100 3.989760 4.428971 4.320393 25 C 5.262702 6.631337 4.941800 5.731170 5.168463 26 H 5.640267 6.922846 5.305062 6.217440 5.349068 27 H 6.259220 7.633207 5.864672 6.554716 6.092381 28 C 4.742254 6.364393 5.045568 5.817127 5.532609 29 H 5.722653 7.397742 6.160674 6.930030 6.638733 30 H 4.537926 6.179970 4.877269 5.468994 5.533163 31 C 3.871891 5.520979 4.584953 5.482594 5.076041 32 C 4.397580 5.824361 4.979209 6.016370 5.210841 33 C 2.983088 4.753694 4.270569 5.038265 4.991952 34 C 4.107556 5.322198 4.939682 6.003475 5.109495 35 H 5.340074 6.681956 5.631337 6.685105 5.714258 36 C 2.545718 4.132093 4.235122 5.033093 4.896820 37 H 3.144874 4.939566 4.459114 5.027066 5.335502 38 C 3.179661 4.398646 4.516019 5.471132 4.883603 39 H 4.906389 5.885842 5.555039 6.649959 5.534696 40 H 2.374259 3.828300 4.400462 5.020168 5.177593 16 17 18 19 20 16 C 0.000000 17 H 1.123690 0.000000 18 H 1.121787 1.806789 0.000000 19 C 1.516645 2.157137 2.160756 0.000000 20 H 2.180023 3.096479 2.469576 1.119606 0.000000 21 H 2.152306 2.568591 3.079802 1.122733 1.794015 22 C 2.527419 2.662078 2.856541 1.525805 2.184143 23 H 3.321741 3.308763 3.867332 2.153549 2.820334 24 H 2.528932 2.241270 2.751382 2.181323 3.026120 25 C 3.590889 3.923808 3.510460 2.590539 2.629684 26 H 4.145780 4.638531 4.176690 2.874557 2.596159 27 H 4.439281 4.546577 4.362159 3.516239 3.715096 28 C 3.736799 4.216437 3.197385 3.206267 2.994632 29 H 4.858149 5.295508 4.275884 4.277069 3.997122 30 H 3.493982 3.771919 2.797378 3.387679 3.452287 31 C 3.611830 4.418218 2.984149 3.186404 2.545850 32 C 4.258471 5.189997 3.897657 3.488040 2.522078 33 C 3.534127 4.370186 2.624586 3.683537 3.143977 34 C 4.633995 5.699142 4.312800 4.058352 2.968733 35 H 4.825185 5.666993 4.618276 3.769927 2.875424 36 C 3.988706 4.973694 3.218052 4.236992 3.521361 37 H 3.617207 4.240564 2.541163 4.065405 3.794121 38 C 4.461802 5.554142 3.983289 4.353557 3.394563 39 H 5.387194 6.458062 5.217359 4.655080 3.535527 40 H 4.375354 5.288802 3.550754 4.927068 4.339988 21 22 23 24 25 21 H 0.000000 22 C 2.163919 0.000000 23 H 2.236206 1.123223 0.000000 24 H 2.825356 1.122190 1.800074 0.000000 25 C 3.375261 1.517724 2.123310 2.163955 0.000000 26 H 3.449164 2.150725 2.398749 3.079696 1.119820 27 H 4.188807 2.138379 2.403081 2.432596 1.124811 28 C 4.235041 2.591787 3.502010 2.896855 1.516858 29 H 5.257841 3.510334 4.267562 3.783012 2.159088 30 H 4.467385 2.755600 3.771140 2.614088 2.154389 31 C 4.202650 3.260787 4.204987 3.764047 2.506767 32 C 4.261162 3.765985 4.468980 4.563976 2.995026 33 C 4.725978 4.064463 5.121945 4.320168 3.654454 34 C 4.678270 4.750549 5.433462 5.552797 4.260697 35 H 4.399933 3.784271 4.261275 4.702026 2.826381 36 C 5.115053 4.998140 5.989837 5.361725 4.752591 37 H 5.153482 4.277111 5.390872 4.250938 3.957235 38 C 5.034194 5.257353 6.088128 5.868694 4.984382 39 H 5.076919 5.382883 5.903151 6.292535 4.909536 40 H 5.772267 5.766442 6.789795 5.992358 5.654793 26 27 28 29 30 26 H 0.000000 27 H 1.796014 0.000000 28 C 2.170974 2.140510 0.000000 29 H 2.587231 2.343705 1.123802 0.000000 30 H 3.088773 2.552474 1.122454 1.803206 0.000000 31 C 2.699012 3.426395 1.471967 2.120845 2.130530 32 C 2.619846 3.962104 2.508640 2.927799 3.417641 33 C 4.021647 4.544639 2.480348 3.121601 2.547523 34 C 3.850847 5.290088 3.771811 4.244586 4.526588 35 H 2.104089 3.650148 2.742280 2.950141 3.813191 36 C 4.917907 5.743743 3.756033 4.381076 3.914815 37 H 4.566566 4.690086 2.686472 3.281660 2.293217 38 C 4.836176 6.045518 4.261721 4.847814 4.723054 39 H 4.291063 5.907982 4.633370 5.034625 5.478367 40 H 5.916258 6.618406 4.613840 5.242033 4.571340 31 32 33 34 35 31 C 0.000000 32 C 1.402491 0.000000 33 C 1.402908 2.418705 0.000000 34 C 2.422181 1.391908 2.790117 0.000000 35 H 2.157472 1.075456 3.398192 2.134444 0.000000 36 C 2.425152 2.792860 1.393285 2.419948 3.868203 37 H 2.153198 3.396007 1.075987 3.866014 4.292909 38 C 2.803791 2.423962 2.421416 1.403754 3.392726 39 H 3.393344 2.139180 3.865553 1.075474 2.449475 40 H 3.399639 3.868985 2.145899 3.394582 4.944336 36 37 38 39 40 36 C 0.000000 37 H 2.139398 0.000000 38 C 1.401254 3.392230 0.000000 39 H 3.396014 4.941414 2.153255 0.000000 40 H 1.076172 2.463972 2.147466 4.285494 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): 0.7269424 0.4812372 0.3453724 Leave Link 202 at Thu May 7 12:21:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:21:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 560.135578577 ECS= 6.594890268 EG= 0.704432887 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 567.434901732 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.8747532407 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:21:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:21:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:21:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:21:10 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.104452805894653E-01 DIIS: error= 1.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.104452805894653E-01 IErMin= 1 ErrMin= 1.23D-02 ErrMax= 1.23D-02 EMaxC= 1.00D-01 BMatC= 6.44D-03 BMatP= 6.44D-03 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-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=1.71D-03 MaxDP=2.60D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.339308071537516E-01 Delta-E= -0.023485526564 Rises=F Damp=F DIIS: error= 5.06D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.339308071537516E-01 IErMin= 2 ErrMin= 5.06D-03 ErrMax= 5.06D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.44D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.06D-02 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D+00 0.157D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.17D-03 MaxDP=1.93D-02 DE=-2.35D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.390789617538303E-01 Delta-E= -0.005148154600 Rises=F Damp=F DIIS: error= 7.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.390789617538303E-01 IErMin= 3 ErrMin= 7.14D-04 ErrMax= 7.14D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.14D-03 Coeff-Com: 0.186D+00-0.592D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.184D+00-0.588D+00 0.140D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.86D-04 MaxDP=3.28D-03 DE=-5.15D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.391859450243146E-01 Delta-E= -0.000106983270 Rises=F Damp=F DIIS: error= 6.86D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.391859450243146E-01 IErMin= 4 ErrMin= 6.86D-05 ErrMax= 6.86D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-01 0.235D+00-0.619D+00 0.146D+01 Coeff: -0.723D-01 0.235D+00-0.619D+00 0.146D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=3.51D-04 DE=-1.07D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.391880348688574E-01 Delta-E= -0.000002089845 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.391880348688574E-01 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.536D-01 0.146D+00-0.475D+00 0.137D+01 Coeff: 0.165D-01-0.536D-01 0.146D+00-0.475D+00 0.137D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=6.77D-05 DE=-2.09D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.391881226283886E-01 Delta-E= -0.000000087760 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.391881226283886E-01 IErMin= 6 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 6.40D-10 BMatP= 1.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.883D-03 0.289D-02-0.849D-02 0.498D-01-0.321D+00 0.128D+01 Coeff: -0.883D-03 0.289D-02-0.849D-02 0.498D-01-0.321D+00 0.128D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.56D-05 DE=-8.78D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.391881268478755E-01 Delta-E= -0.000000004219 Rises=F Damp=F DIIS: error= 9.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.391881268478755E-01 IErMin= 7 ErrMin= 9.45D-07 ErrMax= 9.45D-07 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 6.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-03 0.199D-02-0.523D-02 0.113D-01 0.160D-01-0.356D+00 Coeff-Com: 0.133D+01 Coeff: -0.613D-03 0.199D-02-0.523D-02 0.113D-01 0.160D-01-0.356D+00 Coeff: 0.133D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=4.38D-07 MaxDP=8.26D-06 DE=-4.22D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.391881274351817E-01 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.391881274351817E-01 IErMin= 8 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 6.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-03-0.180D-02 0.483D-02-0.145D-01 0.307D-01 0.750D-01 Coeff-Com: -0.862D+00 0.177D+01 Coeff: 0.554D-03-0.180D-02 0.483D-02-0.145D-01 0.307D-01 0.750D-01 Coeff: -0.862D+00 0.177D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=6.42D-06 DE=-5.87D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.391881276344748E-01 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.391881276344748E-01 IErMin= 9 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-04 0.269D-03-0.709D-03 0.235D-02-0.837D-02 0.152D-01 Coeff-Com: 0.990D-01-0.641D+00 0.153D+01 Coeff: -0.835D-04 0.269D-03-0.709D-03 0.235D-02-0.837D-02 0.152D-01 Coeff: 0.990D-01-0.641D+00 0.153D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.06D-06 DE=-1.99D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.391881276705135E-01 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.391881276705135E-01 IErMin=10 ErrMin= 7.59D-08 ErrMax= 7.59D-08 EMaxC= 1.00D-01 BMatC= 4.64D-13 BMatP= 2.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.934D-05 0.301D-04-0.753D-04 0.155D-03 0.342D-03-0.483D-02 Coeff-Com: 0.360D-01-0.293D-01-0.393D+00 0.139D+01 Coeff: -0.934D-05 0.301D-04-0.753D-04 0.155D-03 0.342D-03-0.483D-02 Coeff: 0.360D-01-0.293D-01-0.393D+00 0.139D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=5.72D-08 MaxDP=1.18D-06 DE=-3.60D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.391881276765389E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.88D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.391881276765389E-01 IErMin=11 ErrMin= 1.88D-08 ErrMax= 1.88D-08 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 4.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05 0.420D-05-0.101D-04 0.312D-04-0.776D-04-0.462D-03 Coeff-Com: -0.151D-03 0.185D-01-0.353D-01-0.246D+00 0.126D+01 Coeff: -0.131D-05 0.420D-05-0.101D-04 0.312D-04-0.776D-04-0.462D-03 Coeff: -0.151D-03 0.185D-01-0.353D-01-0.246D+00 0.126D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=3.21D-07 DE=-6.03D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.391881276755157E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 6.94D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.391881276765389E-01 IErMin=12 ErrMin= 6.94D-09 ErrMax= 6.94D-09 EMaxC= 1.00D-01 BMatC= 6.07D-15 BMatP= 5.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-06-0.196D-05 0.444D-05-0.794D-05-0.130D-04 0.223D-03 Coeff-Com: -0.470D-03-0.973D-03 0.876D-02 0.195D-01-0.357D+00 0.133D+01 Coeff: 0.623D-06-0.196D-05 0.444D-05-0.794D-05-0.130D-04 0.223D-03 Coeff: -0.470D-03-0.973D-03 0.876D-02 0.195D-01-0.357D+00 0.133D+01 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=8.44D-08 DE= 1.02D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.67D-09 MaxDP=8.44D-08 DE= 1.02D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.391881276755E-01 A.U. after 13 cycles Convg = 0.4672D-08 -V/T = 0.9997 KE=-1.437242809122D+02 PE=-1.106625790236D+03 EE= 5.954361297802D+02 Leave Link 502 at Thu May 7 12:21:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:21:10 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:21:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:21:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 9.36369997D-02 1.77620094D-02-9.24611746D-02 Cartesian Forces: Max 0.018538336 RMS 0.005249749 Leave Link 716 at Thu May 7 12:21:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:21:11 2009, MaxMem= 157286400 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 203.3530222049 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:21:11 2009, MaxMem= 157286400 cpu: 0.3 (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 5.712D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:21:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:21:12 2009, MaxMem= 157286400 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= -231.082382780769 Leave Link 401 at Thu May 7 12:21:13 2009, MaxMem= 157286400 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:21:17 2009, MaxMem= 157286400 cpu: 4.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000094 CU -0.000580 UV -0.000092 TOTAL -230.771024 ITN= 1 MaxIt= 64 E= -230.7702582937 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7712094112 DE=-9.51D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7713187982 DE=-1.09D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7713387968 DE=-2.00D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7713441720 DE=-5.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7713458891 DE=-1.72D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7713463568 DE=-4.68D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7713465136 DE=-1.57D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7713465823 DE=-6.87D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7713466157 DE=-3.35D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7713466331 DE=-1.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7713466425 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 -230.7713466478 ( 1) 0.9379491 ( 3)-0.1554297 ( 69)-0.1479490 ( 28) 0.1387302 ( 24)-0.1159708 ( 21)-0.1121564 ( 64)-0.1115952 ( 101)-0.0420985 ( 29)-0.0414087 ( 60)-0.0392937 ( 110) 0.0338721 ( 31)-0.0338340 ( 26) 0.0336517 ( 11)-0.0328989 ( 14)-0.0328530 ( 40)-0.0324910 ( 78)-0.0315814 ( 105) 0.0265878 ( 154)-0.0259177 ( 98) 0.0144599 ( 171) 0.0142402 ( 57)-0.0136852 ( 74)-0.0134660 ( 150)-0.0124382 ( 32) 0.0112576 ( 93)-0.0110294 ( 112) 0.0109641 ( 126) 0.0107654 ( 157) 0.0104346 ( 116) 0.0101606 ( 153) 0.0098603 ( 135) 0.0093994 ( 158) 0.0088668 ( 67) 0.0076249 ( 114) 0.0075818 ( 146) 0.0070819 ( 55) 0.0070671 ( 122)-0.0070308 ( 66)-0.0069443 ( 84)-0.0063029 ( 51) 0.0062664 ( 61)-0.0058278 ( 139)-0.0058160 ( 175)-0.0049087 ( 108) 0.0041840 ( 119) 0.0038548 ( 133) 0.0017940 ( 162) 0.0017719 ( 70)-0.0009460 ( 113)-0.0009391 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195857D+01 2 -0.963389D-08 0.189845D+01 3 -0.461326D-08 -0.512727D-07 0.189377D+01 4 -0.345244D-06 -0.385771D-06 0.279966D-06 0.107596D+00 5 0.264895D-06 0.191408D-06 -0.129404D-05 0.380090D-07 0.388245D-01 6 -0.237732D-06 0.914019D-08 -0.142314D-06 -0.560080D-07 -0.250937D-07 6 6 0.102789D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:21:47 2009, MaxMem= 157286400 cpu: 29.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:21:48 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433981 TIMES. Leave Link 702 at Thu May 7 12:21:51 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875973 KCalc= 0 KAssym= 606261 1 0 176692 411534 46266 765 2 0 72316 266487 46788 1020 3 0 3064 18597 4881 135 4 0 99138 175549 30108 780 5 0 24126 59309 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:21:59 2009, MaxMem= 157286400 cpu: 8.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.80894401D-02 1.47049349D-02-8.92546506D-02 Cartesian Forces: Max 0.014994244 RMS 0.002809467 Leave Link 716 at Thu May 7 12:22:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:22:00 2009, MaxMem= 157286400 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= 85.978875341 ECS= 2.336878002 EG= 0.202914107 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.518667450 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 119.8030892852 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:22:00 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:22:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:22:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:22:01 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.436489282254797E-01 DIIS: error= 2.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.436489282254797E-01 IErMin= 1 ErrMin= 2.72D-03 ErrMax= 2.72D-03 EMaxC= 1.00D-01 BMatC= 4.68D-04 BMatP= 4.68D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-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=1.21D-03 MaxDP=6.48D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.421779049841149E-01 Delta-E= -0.001471023241 Rises=F Damp=F DIIS: error= 9.72D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.421779049841149E-01 IErMin= 2 ErrMin= 9.72D-04 ErrMax= 9.72D-04 EMaxC= 1.00D-01 BMatC= 6.17D-05 BMatP= 4.68D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.72D-03 Coeff-Com: -0.504D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.499D+00 0.150D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=7.52D-04 MaxDP=4.24D-03 DE=-1.47D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.419039038389144E-01 Delta-E= -0.000274001145 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.419039038389144E-01 IErMin= 3 ErrMin= 2.02D-04 ErrMax= 2.02D-04 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 6.17D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.176D+00-0.606D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.176D+00-0.605D+00 0.143D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.03D-03 DE=-2.74D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.418952189096444E-01 Delta-E= -0.000008684929 Rises=F Damp=F DIIS: error= 5.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.418952189096444E-01 IErMin= 4 ErrMin= 5.28D-05 ErrMax= 5.28D-05 EMaxC= 1.00D-01 BMatC= 7.29D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.996D-01 0.349D+00-0.933D+00 0.168D+01 Coeff: -0.996D-01 0.349D+00-0.933D+00 0.168D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=3.06D-04 DE=-8.68D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.418946943554204E-01 Delta-E= -0.000000524554 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.418946943554204E-01 IErMin= 5 ErrMin= 6.20D-06 ErrMax= 6.20D-06 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-01-0.938D-01 0.254D+00-0.557D+00 0.137D+01 Coeff: 0.267D-01-0.938D-01 0.254D+00-0.557D+00 0.137D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=6.51D-06 MaxDP=4.82D-05 DE=-5.25D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.418946816133143E-01 Delta-E= -0.000000012742 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.418946816133143E-01 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 1.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.509D-01-0.139D+00 0.311D+00-0.864D+00 0.166D+01 Coeff: -0.145D-01 0.509D-01-0.139D+00 0.311D+00-0.864D+00 0.166D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.67D-05 DE=-1.27D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.418946800141953E-01 Delta-E= -0.000000001599 Rises=F Damp=F DIIS: error= 7.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.418946800141953E-01 IErMin= 7 ErrMin= 7.88D-07 ErrMax= 7.88D-07 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D-02-0.184D-01 0.503D-01-0.114D+00 0.340D+00-0.108D+01 Coeff-Com: 0.182D+01 Coeff: 0.525D-02-0.184D-01 0.503D-01-0.114D+00 0.340D+00-0.108D+01 Coeff: 0.182D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=1.05D-05 DE=-1.60D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.418946795941082E-01 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.418946795941082E-01 IErMin= 8 ErrMin= 2.89D-07 ErrMax= 2.89D-07 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-03 0.139D-02-0.386D-02 0.910D-02-0.339D-01 0.264D+00 Coeff-Com: -0.857D+00 0.162D+01 Coeff: -0.397D-03 0.139D-02-0.386D-02 0.910D-02-0.339D-01 0.264D+00 Coeff: -0.857D+00 0.162D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.56D-07 MaxDP=4.02D-06 DE=-4.20D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.418946795444697E-01 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.418946795444697E-01 IErMin= 9 ErrMin= 7.53D-08 ErrMax= 7.53D-08 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 3.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-03 0.145D-02-0.391D-02 0.870D-02-0.220D-01-0.847D-02 Coeff-Com: 0.224D+00-0.848D+00 0.165D+01 Coeff: -0.413D-03 0.145D-02-0.391D-02 0.870D-02-0.220D-01-0.847D-02 Coeff: 0.224D+00-0.848D+00 0.165D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.17D-06 DE=-4.96D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.418946795403627E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.418946795403627E-01 IErMin=10 ErrMin= 1.19D-08 ErrMax= 1.19D-08 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 3.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.538D-03 0.145D-02-0.319D-02 0.824D-02-0.260D-02 Coeff-Com: -0.587D-01 0.259D+00-0.658D+00 0.145D+01 Coeff: 0.154D-03-0.538D-03 0.145D-02-0.319D-02 0.824D-02-0.260D-02 Coeff: -0.587D-01 0.259D+00-0.658D+00 0.145D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=1.60D-07 DE=-4.11D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.418946795400785E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.418946795400785E-01 IErMin=11 ErrMin= 3.06D-09 ErrMax= 3.06D-09 EMaxC= 1.00D-01 BMatC= 9.69D-16 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-04 0.182D-03-0.488D-03 0.107D-02-0.279D-02 0.105D-02 Coeff-Com: 0.190D-01-0.858D-01 0.231D+00-0.651D+00 0.149D+01 Coeff: -0.521D-04 0.182D-03-0.488D-03 0.107D-02-0.279D-02 0.105D-02 Coeff: 0.190D-01-0.858D-01 0.231D+00-0.651D+00 0.149D+01 Gap= 0.369 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=3.67D-08 DE=-2.84D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.40D-09 MaxDP=3.67D-08 DE=-2.84D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.418946795401E-01 A.U. after 12 cycles Convg = 0.5400D-08 -V/T = 1.0008 KE=-4.959159906203D+01 PE=-1.691023750202D+02 EE= 9.893277947655D+01 Leave Link 502 at Thu May 7 12:22:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:22:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:22:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:22:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.44047127D-02 1.61871061D-02-1.04338441D-01 Cartesian Forces: Max 0.030368207 RMS 0.007136243 Leave Link 716 at Thu May 7 12:22:01 2009, MaxMem= 157286400 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: 0.041894679540 ONIOM: gridpoint 2 method: high system: model energy: -230.771346647764 ONIOM: gridpoint 3 method: low system: real energy: -0.039188127676 ONIOM: extrapolated energy = -230.852429454980 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 8.73217271D-02 1.62798382D-02-7.73773846D-02 ONIOM: Dipole moment (Debye): X= 0.2219 Y= 0.0414 Z= -0.1967 Tot= 0.2994 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:22:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.73217271D-02 1.62798382D-02-7.73773846D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003782351 0.001369783 0.000762172 2 1 -0.000093913 -0.001665166 -0.000483812 3 1 -0.000399492 0.000417568 0.000773474 4 6 -0.000367673 0.000842159 -0.000792117 5 1 -0.000113087 -0.000271525 -0.000282000 6 1 -0.000618297 0.000324817 -0.000549381 7 6 -0.002117785 -0.000899890 0.000295184 8 1 0.001126338 -0.000202537 0.001604820 9 1 -0.000101637 -0.000069306 -0.000150778 10 6 0.001694670 0.004508204 0.001770186 11 1 -0.003765375 -0.002645185 0.000520362 12 1 -0.000048766 0.000005627 -0.000301364 13 6 -0.002539433 -0.003554262 -0.000373584 14 1 0.001032505 0.001031492 -0.000977211 15 1 0.000932529 -0.000812286 -0.000767491 16 6 0.000616299 -0.001965102 -0.000340837 17 1 0.000136385 0.000173838 0.000400331 18 1 -0.000405144 0.000201876 0.000228159 19 6 0.005790342 0.000587806 0.002915230 20 1 -0.001493495 0.001004582 0.001288460 21 1 0.001107475 -0.000476965 -0.000113342 22 6 -0.004590706 0.001620827 -0.000936319 23 1 0.001550292 0.000197621 -0.000960870 24 1 -0.001438593 0.000266214 0.000365727 25 6 0.001706784 -0.001632362 -0.002060763 26 1 -0.001705889 -0.001655730 0.000067318 27 1 0.000584235 0.000530724 0.000385365 28 6 0.000536540 -0.000346468 -0.000027678 29 1 0.000806846 -0.001032921 0.001151764 30 1 0.000627788 0.001831974 0.000239248 31 6 -0.000930160 0.001992806 0.000627884 32 6 0.000032123 -0.000825697 0.000321264 33 6 -0.000173787 0.000396814 -0.001449566 34 6 -0.001739192 0.001066241 -0.001748190 35 1 0.000854418 0.000323595 -0.000168683 36 6 -0.000033174 -0.000035621 0.001054186 37 1 0.000261931 0.000048980 0.000024899 38 6 -0.001131107 -0.000750284 -0.001951553 39 1 0.000154095 -0.000256783 -0.000399936 40 1 0.000472759 0.000354542 0.000039441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790342 RMS 0.001401943 Leave Link 716 at Thu May 7 12:22:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005072839 RMS 0.001019798 Search for a local minimum. Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10198D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.70D-03 DEPred=-2.07D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 7.14D-01 DXNew= 5.0454D+00 2.1408D+00 Trust test= 1.31D+00 RLast= 7.14D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00187 0.00274 0.00322 0.00480 Eigenvalues --- 0.00652 0.00965 0.01111 0.01629 0.01672 Eigenvalues --- 0.01775 0.01886 0.02000 0.02095 0.02290 Eigenvalues --- 0.02342 0.02439 0.02656 0.03011 0.03380 Eigenvalues --- 0.03401 0.03574 0.03894 0.04071 0.04369 Eigenvalues --- 0.04521 0.04553 0.04657 0.04715 0.04801 Eigenvalues --- 0.04867 0.05112 0.05190 0.05297 0.05729 Eigenvalues --- 0.06212 0.06578 0.07529 0.08119 0.08252 Eigenvalues --- 0.08394 0.08563 0.08709 0.08872 0.08948 Eigenvalues --- 0.08988 0.09105 0.09284 0.09642 0.10228 Eigenvalues --- 0.12230 0.12247 0.12558 0.12672 0.12748 Eigenvalues --- 0.13148 0.13818 0.14496 0.15952 0.15968 Eigenvalues --- 0.15987 0.16176 0.16766 0.20470 0.21350 Eigenvalues --- 0.21968 0.22108 0.22572 0.22913 0.23338 Eigenvalues --- 0.23521 0.25003 0.25239 0.26650 0.27595 Eigenvalues --- 0.27878 0.28127 0.29343 0.29619 0.30317 Eigenvalues --- 0.32525 0.35341 0.36657 0.36765 0.36988 Eigenvalues --- 0.37146 0.37172 0.37192 0.37218 0.37227 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37243 0.37265 Eigenvalues --- 0.37277 0.37315 0.37515 0.38103 0.38704 Eigenvalues --- 0.39950 0.40044 0.42910 0.45364 0.46704 Eigenvalues --- 0.49252 0.49715 0.54500 0.591961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.28129135D-03 EMin= 5.07111634D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15444935 RMS(Int)= 0.04831348 Iteration 2 RMS(Cart)= 0.06591227 RMS(Int)= 0.00594920 Iteration 3 RMS(Cart)= 0.00468230 RMS(Int)= 0.00523059 Iteration 4 RMS(Cart)= 0.00003889 RMS(Int)= 0.00523057 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00523057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11790 0.00173 0.00066 0.00373 0.00439 2.12229 R2 2.12058 0.00072 0.00033 0.00014 0.00047 2.12106 R3 2.88579 -0.00172 -0.00533 0.00121 0.00064 2.88644 R4 2.78770 -0.00137 -0.00455 0.00445 0.00162 2.78932 R5 2.12268 -0.00024 0.00024 -0.00201 -0.00177 2.12091 R6 2.11914 0.00058 0.00668 -0.00358 0.00311 2.12225 R7 2.87868 -0.00220 0.00303 -0.00609 -0.00117 2.87751 R8 2.11503 0.00169 0.00317 0.00091 0.00408 2.11911 R9 2.12155 0.00015 0.00628 -0.00324 0.00304 2.12459 R10 2.86198 -0.00115 -0.01845 0.02042 0.00464 2.86663 R11 2.12400 0.00008 0.00733 -0.00572 0.00162 2.12562 R12 2.12310 0.00024 -0.00580 0.00338 -0.00242 2.12068 R13 2.86812 0.00160 0.00971 -0.00787 0.00313 2.87125 R14 2.11951 0.00155 -0.01608 0.00910 -0.00698 2.11253 R15 2.11579 0.00135 0.00655 -0.00193 0.00463 2.12042 R16 2.86897 0.00172 0.02184 -0.02033 -0.00111 2.86786 R17 2.12347 0.00016 -0.00045 -0.00149 -0.00194 2.12152 R18 2.11987 0.00047 -0.00485 0.00242 -0.00242 2.11745 R19 2.86604 -0.00105 0.01186 -0.01769 -0.00896 2.85708 R20 2.11575 0.00092 -0.00327 0.00610 0.00283 2.11858 R21 2.12166 0.00075 -0.00272 -0.00165 -0.00438 2.11728 R22 2.88335 -0.00507 0.02006 -0.02659 -0.00866 2.87470 R23 2.12258 0.00138 -0.00181 -0.00072 -0.00253 2.12006 R24 2.12063 -0.00019 -0.00146 -0.00378 -0.00524 2.11539 R25 2.86808 -0.00186 0.00405 -0.00912 -0.00983 2.85826 R26 2.11615 0.00191 0.00104 0.00216 0.00320 2.11935 R27 2.12558 0.00076 -0.00796 0.00333 -0.00463 2.12096 R28 2.86645 0.00017 -0.00490 0.00353 -0.00343 2.86302 R29 2.12368 0.00137 -0.00782 0.00616 -0.00166 2.12201 R30 2.12113 0.00187 -0.00053 0.00235 0.00183 2.12296 R31 2.78162 0.00187 -0.01864 0.02206 0.00391 2.78552 R32 2.65032 0.00082 -0.01060 0.00754 -0.00350 2.64682 R33 2.65111 0.00044 0.00309 -0.00199 0.00185 2.65296 R34 2.63033 0.00160 -0.00416 0.00462 0.00167 2.63199 R35 2.03232 0.00024 0.00216 -0.00069 0.00147 2.03379 R36 2.63293 0.00064 0.00246 -0.00148 0.00079 2.63372 R37 2.03332 0.00010 0.00101 -0.00065 0.00036 2.03368 R38 2.65271 -0.00121 -0.00008 -0.00082 0.00074 2.65345 R39 2.03235 0.00031 0.00016 0.00062 0.00078 2.03313 R40 2.64799 0.00149 0.00123 0.00073 0.00102 2.64900 R41 2.03367 -0.00005 -0.00103 0.00027 -0.00076 2.03291 A1 1.86624 0.00022 0.00216 -0.00349 -0.00149 1.86475 A2 1.90580 -0.00055 0.00038 -0.00122 -0.00114 1.90466 A3 1.91944 0.00003 -0.01153 0.00778 -0.00464 1.91480 A4 1.89400 0.00021 -0.00077 0.00115 0.00132 1.89531 A5 1.93387 -0.00087 0.00154 -0.00614 -0.00308 1.93079 A6 1.94262 0.00094 0.00809 0.00166 0.00866 1.95128 A7 1.88807 0.00121 0.01127 -0.00148 0.01220 1.90026 A8 1.87601 0.00166 -0.01206 0.01209 0.00005 1.87606 A9 2.01780 -0.00443 -0.00338 -0.01021 -0.01768 2.00012 A10 1.86967 -0.00092 0.01013 -0.00856 0.00099 1.87066 A11 1.90622 0.00133 -0.00305 0.00204 -0.00100 1.90521 A12 1.90060 0.00133 -0.00176 0.00603 0.00660 1.90720 A13 1.92638 0.00103 -0.00165 0.00107 -0.00417 1.92221 A14 1.90552 0.00046 -0.00377 0.00188 0.00038 1.90590 A15 1.95442 -0.00225 0.00621 -0.00574 0.00274 1.95716 A16 1.85836 -0.00010 0.00548 -0.00205 0.00378 1.86214 A17 1.92176 -0.00012 0.00273 -0.00504 -0.00176 1.92000 A18 1.89456 0.00110 -0.00926 0.01032 -0.00084 1.89372 A19 1.93839 -0.00320 0.01087 -0.01416 -0.00272 1.93566 A20 1.88661 0.00055 0.00880 0.00078 0.01008 1.89669 A21 1.99994 -0.00057 -0.02897 0.00599 -0.02472 1.97522 A22 1.86069 0.00000 -0.00020 -0.00156 -0.00211 1.85858 A23 1.87424 0.00394 0.00900 0.01026 0.01699 1.89124 A24 1.89885 -0.00068 0.00214 -0.00171 0.00380 1.90264 A25 1.87482 -0.00096 0.00304 0.00580 0.01716 1.89198 A26 1.90964 0.00003 -0.02366 0.01674 -0.00225 1.90739 A27 1.99951 0.00279 0.00520 -0.01558 -0.03245 1.96707 A28 1.86990 0.00018 0.01220 -0.00582 0.00317 1.87307 A29 1.88452 -0.00125 0.01868 -0.01153 0.01348 1.89800 A30 1.92044 -0.00096 -0.01325 0.01016 0.00324 1.92369 A31 1.88404 -0.00019 -0.00147 0.00625 0.01030 1.89435 A32 1.93244 -0.00090 0.01014 -0.00300 0.00344 1.93588 A33 1.97439 0.00197 -0.01181 0.00184 -0.01335 1.96103 A34 1.87012 0.00022 0.00974 -0.00394 0.00520 1.87532 A35 1.89641 -0.00134 0.00894 -0.00706 0.00479 1.90121 A36 1.90317 0.00013 -0.01402 0.00542 -0.00929 1.89387 A37 1.93156 -0.00111 -0.00632 -0.00280 -0.01347 1.91809 A38 1.89092 -0.00030 0.00786 -0.00033 0.00913 1.90005 A39 1.96079 0.00203 0.01741 -0.02316 -0.00128 1.95950 A40 1.85480 0.00094 0.00135 0.00743 0.00949 1.86429 A41 1.92620 -0.00053 -0.02854 0.02529 -0.00918 1.91702 A42 1.89578 -0.00109 0.00867 -0.00530 0.00650 1.90228 A43 1.88154 -0.00040 -0.00412 0.00521 0.01241 1.89395 A44 1.91972 0.00092 0.01996 0.00053 0.02934 1.94906 A45 2.03639 -0.00168 -0.03028 -0.02384 -0.08990 1.94649 A46 1.86016 -0.00012 0.02107 -0.00410 0.01126 1.87142 A47 1.85113 0.00084 0.00784 0.00943 0.03001 1.88114 A48 1.90580 0.00053 -0.00991 0.01423 0.01298 1.91877 A49 1.89045 0.00053 -0.02260 0.02331 0.00396 1.89440 A50 1.86926 0.00090 0.00950 0.00044 0.02201 1.89127 A51 2.04757 -0.00156 0.00091 -0.03508 -0.05978 1.98779 A52 1.85505 0.00019 0.01499 0.00460 0.01578 1.87082 A53 1.91872 0.00045 -0.00025 0.01059 0.01617 1.93489 A54 1.87304 -0.00037 0.00007 -0.00125 0.00765 1.88069 A55 1.89866 -0.00130 -0.00503 -0.00233 -0.00013 1.89853 A56 1.89373 0.00002 0.01129 -0.00647 0.01115 1.90488 A57 1.98969 0.00061 -0.01376 -0.00233 -0.04025 1.94944 A58 1.86382 0.00021 0.01081 -0.00467 0.00304 1.86686 A59 1.89961 0.00074 -0.01315 0.01286 0.01158 1.91120 A60 1.91419 -0.00032 0.01159 0.00264 0.01662 1.93082 A61 2.12123 -0.00090 -0.02148 0.00079 -0.01588 2.10535 A62 2.08110 0.00170 0.01752 0.00152 0.01367 2.09477 A63 2.07904 -0.00080 0.00570 -0.00244 0.00317 2.08221 A64 2.09748 0.00044 -0.00129 0.00334 0.00037 2.09786 A65 2.10314 -0.00092 -0.00845 -0.00120 -0.00882 2.09432 A66 2.08091 0.00049 0.01018 -0.00176 0.00901 2.08992 A67 2.09952 0.00016 -0.00161 0.00073 -0.00012 2.09939 A68 2.09472 -0.00031 0.00399 -0.00252 0.00101 2.09573 A69 2.08628 0.00018 -0.00153 0.00251 0.00026 2.08653 A70 2.09847 0.00044 0.00362 -0.00271 0.00144 2.09991 A71 2.08865 -0.00018 0.00128 0.00014 0.00089 2.08954 A72 2.09426 -0.00023 -0.00322 0.00207 -0.00157 2.09268 A73 2.09622 0.00062 -0.00217 0.00424 0.00107 2.09729 A74 2.09674 -0.00081 0.00256 -0.00473 -0.00196 2.09478 A75 2.08750 0.00020 0.00153 -0.00001 0.00189 2.08939 A76 2.10371 -0.00123 -0.00456 -0.00096 -0.00714 2.09657 A77 2.08879 0.00200 0.00710 0.00182 0.01016 2.09896 A78 2.08126 -0.00072 0.00178 -0.00064 0.00064 2.08190 D1 2.71516 0.00024 -0.01026 -0.01247 -0.02243 2.69272 D2 0.70166 -0.00015 -0.02163 -0.00794 -0.02984 0.67183 D3 -1.42488 -0.00018 -0.00782 -0.01810 -0.02669 -1.45156 D4 0.68683 0.00016 -0.01261 -0.00830 -0.02077 0.66606 D5 -1.32667 -0.00023 -0.02398 -0.00376 -0.02818 -1.35484 D6 2.82998 -0.00025 -0.01017 -0.01393 -0.02502 2.80496 D7 -1.44567 0.00051 -0.01920 -0.00245 -0.02340 -1.46907 D8 2.82402 0.00012 -0.03057 0.00208 -0.03080 2.79322 D9 0.69748 0.00009 -0.01675 -0.00808 -0.02765 0.66983 D10 0.12370 0.00001 0.01255 -0.00167 0.01156 0.13525 D11 3.11714 0.00036 0.04476 -0.00005 0.04375 -3.12229 D12 2.18322 -0.00023 0.00896 -0.00489 0.00499 2.18821 D13 -1.10652 0.00011 0.04117 -0.00327 0.03719 -1.06934 D14 -1.99070 0.00007 0.01448 -0.00649 0.01042 -1.98028 D15 1.00274 0.00042 0.04669 -0.00487 0.04262 1.04536 D16 0.13972 -0.00023 -0.02069 0.00301 -0.01901 0.12070 D17 2.17670 0.00051 -0.01723 0.00226 -0.01662 2.16008 D18 -2.00792 0.00077 -0.02739 0.01278 -0.01566 -2.02358 D19 2.27324 -0.00076 -0.01065 -0.00464 -0.01631 2.25692 D20 -1.97297 -0.00002 -0.00718 -0.00540 -0.01392 -1.98688 D21 0.12560 0.00024 -0.01734 0.00513 -0.01296 0.11264 D22 -1.97362 -0.00036 -0.00121 -0.01036 -0.01196 -1.98557 D23 0.06337 0.00038 0.00226 -0.01111 -0.00956 0.05380 D24 2.16193 0.00063 -0.00790 -0.00059 -0.00861 2.15333 D25 0.86675 -0.00122 -0.02396 -0.00727 -0.03402 0.83274 D26 -1.16866 0.00024 -0.03490 0.00206 -0.03594 -1.20460 D27 2.99420 0.00109 -0.02489 -0.00029 -0.03176 2.96244 D28 -1.28350 -0.00088 -0.02814 -0.00098 -0.02930 -1.31280 D29 2.96427 0.00058 -0.03909 0.00835 -0.03122 2.93305 D30 0.84395 0.00143 -0.02907 0.00600 -0.02704 0.81691 D31 2.97170 -0.00132 -0.03093 -0.00165 -0.03238 2.93932 D32 0.93628 0.00014 -0.04187 0.00768 -0.03430 0.90198 D33 -1.18404 0.00099 -0.03186 0.00533 -0.03012 -1.21416 D34 2.54690 0.00034 -0.14138 -0.00231 -0.14092 2.40598 D35 0.52271 0.00063 -0.14514 -0.00732 -0.15295 0.36976 D36 -1.64301 -0.00017 -0.11248 -0.02253 -0.13241 -1.77542 D37 -1.57423 -0.00119 -0.14021 -0.00875 -0.14860 -1.72284 D38 2.68476 -0.00090 -0.14398 -0.01376 -0.16063 2.52412 D39 0.51903 -0.00171 -0.11132 -0.02897 -0.14010 0.37894 D40 0.43329 0.00052 -0.13470 -0.00609 -0.14010 0.29320 D41 -1.59090 0.00080 -0.13846 -0.01109 -0.15213 -1.74303 D42 2.52656 0.00000 -0.10581 -0.02630 -0.13159 2.39497 D43 -2.51334 0.00102 0.13831 0.04650 0.18297 -2.33037 D44 -0.47138 0.00068 0.15477 0.04378 0.19741 -0.27397 D45 1.67088 0.00161 0.13549 0.04993 0.17835 1.84923 D46 -0.42548 0.00069 0.15850 0.03581 0.19342 -0.23205 D47 1.61648 0.00035 0.17497 0.03308 0.20786 1.82434 D48 -2.52444 0.00127 0.15569 0.03924 0.18880 -2.33564 D49 1.60988 -0.00033 0.17657 0.02782 0.20688 1.81676 D50 -2.63134 -0.00067 0.19304 0.02509 0.22132 -2.41002 D51 -0.48908 0.00025 0.17376 0.03125 0.20226 -0.28682 D52 -1.21921 -0.00018 0.05862 -0.00952 0.05518 -1.16403 D53 0.80784 0.00016 0.06134 -0.00232 0.06436 0.87220 D54 2.90219 -0.00015 0.08784 -0.02352 0.07783 2.98002 D55 2.97208 -0.00027 0.06181 -0.01371 0.04745 3.01953 D56 -1.28405 0.00007 0.06452 -0.00652 0.05663 -1.22742 D57 0.81030 -0.00024 0.09102 -0.02771 0.07010 0.88040 D58 0.93923 0.00013 0.05290 -0.00809 0.04373 0.98296 D59 2.96628 0.00047 0.05561 -0.00089 0.05291 3.01919 D60 -1.22256 0.00017 0.08211 -0.02208 0.06638 -1.15617 D61 -2.27407 0.00020 0.23624 0.08171 0.30977 -1.96431 D62 -0.25241 0.00032 0.26946 0.08003 0.34719 0.09478 D63 1.93016 0.00052 0.24909 0.08103 0.31921 2.24937 D64 1.84435 0.00057 0.25309 0.08327 0.33479 2.17914 D65 -2.41717 0.00069 0.28631 0.08158 0.37221 -2.04496 D66 -0.23460 0.00088 0.26594 0.08259 0.34424 0.10963 D67 -0.18254 0.00037 0.26236 0.06331 0.32477 0.14223 D68 1.83912 0.00049 0.29558 0.06162 0.36220 2.20132 D69 -2.26150 0.00068 0.27521 0.06263 0.33422 -1.92728 D70 1.12418 -0.00161 -0.29731 -0.10029 -0.39705 0.72714 D71 3.11842 -0.00068 -0.28605 -0.08338 -0.36514 2.75328 D72 -1.05945 -0.00149 -0.27796 -0.10793 -0.37784 -1.43729 D73 -0.97108 -0.00067 -0.27888 -0.09914 -0.37892 -1.35001 D74 1.02316 0.00026 -0.26762 -0.08224 -0.34702 0.67613 D75 3.12847 -0.00055 -0.25953 -0.10679 -0.35972 2.76875 D76 -2.96943 -0.00121 -0.30266 -0.10598 -0.41494 2.89883 D77 -0.97519 -0.00028 -0.29140 -0.08908 -0.38303 -1.35822 D78 1.13013 -0.00109 -0.28331 -0.11363 -0.39573 0.73440 D79 -2.84035 -0.00015 -0.00248 0.03154 0.02020 -2.82016 D80 -0.81890 -0.00059 0.01369 0.02126 0.02983 -0.78908 D81 1.31953 -0.00056 0.02768 0.01828 0.03195 1.35148 D82 1.27336 -0.00005 0.02820 0.01797 0.04725 1.32060 D83 -2.98837 -0.00048 0.04437 0.00770 0.05688 -2.93150 D84 -0.84994 -0.00046 0.05837 0.00472 0.05900 -0.79095 D85 -0.73702 -0.00030 0.01059 0.00777 0.01544 -0.72158 D86 1.28444 -0.00074 0.02676 -0.00251 0.02506 1.30950 D87 -2.86032 -0.00071 0.04075 -0.00549 0.02719 -2.83313 D88 0.78412 -0.00053 0.16918 0.04884 0.21893 1.00306 D89 -2.29200 -0.00039 0.14074 0.05121 0.19823 -2.09377 D90 -1.33865 0.00019 0.19495 0.04398 0.23754 -1.10111 D91 1.86841 0.00032 0.16651 0.04634 0.21684 2.08525 D92 2.91131 -0.00031 0.18294 0.04079 0.21742 3.12873 D93 -0.16481 -0.00018 0.15449 0.04315 0.19671 0.03190 D94 -2.93657 -0.00057 -0.04476 -0.01927 -0.05565 -2.99222 D95 0.14273 -0.00049 -0.03632 -0.01234 -0.04370 0.09903 D96 0.13963 -0.00061 -0.01582 -0.02148 -0.03470 0.10492 D97 -3.06426 -0.00053 -0.00739 -0.01455 -0.02275 -3.08701 D98 2.94654 0.00078 0.04266 0.01968 0.05458 3.00112 D99 -0.11628 0.00017 0.03065 0.00899 0.03544 -0.08084 D100 -0.13118 0.00092 0.01619 0.02187 0.03488 -0.09630 D101 3.08919 0.00031 0.00418 0.01117 0.01574 3.10493 D102 -0.01627 -0.00019 -0.01011 0.01079 0.00099 -0.01528 D103 3.06061 0.00026 0.01671 0.00209 0.01630 3.07690 D104 -3.09636 -0.00022 -0.01774 0.00393 -0.01029 -3.10666 D105 -0.01948 0.00023 0.00908 -0.00476 0.00501 -0.01448 D106 -0.00089 -0.00034 0.00935 -0.01120 -0.00134 -0.00222 D107 -3.06285 -0.00053 -0.01659 -0.00390 -0.01767 -3.08053 D108 3.06231 0.00025 0.02157 -0.00078 0.01773 3.08005 D109 0.00034 0.00006 -0.00437 0.00651 0.00140 0.00174 D110 2.87794 0.00133 0.06838 0.00177 0.06549 2.94343 D111 -0.11614 0.00075 0.03580 -0.00005 0.03279 -0.08334 D112 -0.19873 0.00087 0.04127 0.01056 0.05006 -0.14867 D113 3.09038 0.00030 0.00869 0.00874 0.01737 3.10775 D114 -2.87078 -0.00075 -0.06709 -0.00087 -0.06391 -2.93469 D115 0.12457 -0.00045 -0.03590 0.00070 -0.03266 0.09191 D116 0.19161 -0.00060 -0.04123 -0.00834 -0.04780 0.14381 D117 -3.09622 -0.00031 -0.01005 -0.00678 -0.01655 -3.11277 Item Value Threshold Converged? Maximum Force 0.005073 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 1.332681 0.001800 NO RMS Displacement 0.197586 0.001200 NO Predicted change in Energy=-4.368558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:22:02 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.428001 1.451007 1.766557 2 1 0 -0.548338 0.347848 1.593808 3 1 0 -1.410441 1.828117 2.156962 4 6 0 -0.137784 2.137682 0.433397 5 1 0 -0.475247 3.206349 0.494338 6 1 0 -0.767258 1.635136 -0.349190 7 6 0 1.322893 2.098481 0.004977 8 1 0 1.912988 1.450166 0.704245 9 1 0 1.397136 1.626792 -1.012869 10 6 0 1.936728 3.484138 -0.060664 11 1 0 1.699947 4.072438 0.868355 12 1 0 1.473943 4.041892 -0.917464 13 6 0 3.445156 3.461867 -0.241564 14 1 0 3.722798 4.247089 -0.987248 15 1 0 3.752491 2.471200 -0.669559 16 6 0 4.194136 3.729949 1.050832 17 1 0 5.000584 4.483710 0.846251 18 1 0 3.512644 4.168666 1.824541 19 6 0 4.824667 2.479309 1.620203 20 1 0 4.025684 1.764870 1.948950 21 1 0 5.405646 1.966003 0.811305 22 6 0 5.757003 2.781992 2.783497 23 1 0 6.807948 2.548570 2.467818 24 1 0 5.728333 3.864979 3.065289 25 6 0 5.436055 1.926713 3.988992 26 1 0 5.219581 0.883534 3.638698 27 1 0 6.349339 1.875423 4.639358 28 6 0 4.296721 2.459548 4.833598 29 1 0 4.345593 1.982408 5.848931 30 1 0 4.434758 3.564316 4.983625 31 6 0 2.986101 2.178525 4.220342 32 6 0 2.603133 0.863775 3.926142 33 6 0 2.130346 3.236819 3.875962 34 6 0 1.447251 0.619177 3.188595 35 1 0 3.226728 0.040933 4.230024 36 6 0 0.968071 2.992119 3.146816 37 1 0 2.396548 4.249028 4.126411 38 6 0 0.647237 1.686515 2.749971 39 1 0 1.192088 -0.389785 2.915792 40 1 0 0.344536 3.812088 2.836761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123069 0.000000 3 H 1.122416 1.803209 0.000000 4 C 1.527437 2.172237 2.164755 0.000000 5 H 2.168409 3.063529 2.353387 1.122339 0.000000 6 H 2.150670 2.341000 2.594557 1.123046 1.807075 7 C 2.566713 3.015063 3.489305 1.522713 2.167983 8 H 2.570747 2.839816 3.646700 2.179840 2.971853 9 H 3.329749 3.495043 4.239204 2.169947 2.876194 10 C 3.614457 4.330028 4.343249 2.522030 2.490546 11 H 3.493828 4.410628 4.046233 2.703651 2.370964 12 H 4.187367 4.903271 4.761572 2.836988 2.547677 13 C 4.803900 5.386437 5.656756 3.878981 3.997049 14 H 5.712324 6.333130 6.487498 4.622977 4.571851 15 H 4.944893 5.303639 5.921034 4.057337 4.446220 16 C 5.202883 5.850171 6.020945 4.656401 4.731489 17 H 6.286000 6.960944 7.061968 5.663667 5.633847 18 H 4.787245 5.580633 5.461267 4.402931 4.312629 19 C 5.354377 5.780398 6.291958 5.113818 5.466741 20 H 4.468455 4.801641 5.440472 4.446387 4.944911 21 H 5.933731 6.219378 6.949018 5.558948 6.018624 22 C 6.407805 6.862779 7.257732 6.378606 6.652914 23 H 7.352236 7.728002 8.255762 7.249199 7.574446 24 H 6.739022 7.343845 7.479035 6.657457 6.747443 25 C 6.289091 6.636465 7.088057 6.614713 6.985239 26 H 5.976800 6.143080 6.858934 6.367747 6.907499 27 H 7.373293 7.693296 8.147313 7.735738 8.094908 28 C 5.722490 6.199202 6.335202 6.255413 6.492963 29 H 6.303599 6.687930 6.840056 7.032267 7.308228 30 H 6.201776 6.831381 6.720920 6.606663 6.662581 31 C 4.266901 4.768891 4.869282 4.909305 5.188493 32 C 3.767814 3.954457 4.490961 4.618953 5.171204 33 C 3.766146 4.552991 4.180499 4.266587 4.269124 34 C 2.496139 2.568918 3.269895 3.522685 4.201010 35 H 4.627529 4.614645 5.384696 5.489141 6.138390 36 C 2.495828 3.421038 2.827018 3.052150 3.027326 37 H 4.623409 5.505056 4.922673 4.951664 4.746193 38 C 1.476043 2.134980 2.146101 2.487232 2.942405 39 H 2.708126 2.306691 3.502580 3.784036 4.644956 40 H 2.704968 3.787230 2.734631 2.968573 2.554586 6 7 8 9 10 6 H 0.000000 7 C 2.169989 0.000000 8 H 2.885768 1.121384 0.000000 9 H 2.263877 1.124284 1.801605 0.000000 10 C 3.288403 1.516953 2.173176 2.155827 0.000000 11 H 3.675590 2.187258 2.636026 3.100304 1.124828 12 H 3.337423 2.156516 3.088648 2.418204 1.122214 13 C 4.592707 2.534483 2.699821 2.856011 1.519400 14 H 5.233547 3.370545 3.736220 3.503615 2.151906 15 H 4.607577 2.548895 2.512691 2.525586 2.166517 16 C 5.564507 3.464035 3.243635 4.062677 2.528189 17 H 6.543046 4.463460 4.330797 4.960157 3.347963 18 H 5.427839 3.520155 3.347268 4.357453 2.550704 19 C 5.988386 3.875101 3.221178 4.405431 3.489297 20 H 5.317008 3.345954 2.472208 3.962412 3.370189 21 H 6.289751 4.163723 3.532168 4.417107 3.885674 22 C 7.327686 5.277186 4.568752 5.895365 4.814225 23 H 8.133489 6.029428 5.317641 6.499365 5.567521 24 H 7.669652 5.647471 5.095361 6.356109 4.928782 25 C 7.575350 5.728872 4.840315 6.435948 5.574098 26 H 7.232593 5.464816 4.457089 6.066350 5.587983 27 H 8.694210 6.840497 5.945348 7.518896 6.644495 28 C 7.292792 5.682394 4.873663 6.578924 5.529299 29 H 8.042297 6.580424 5.715649 7.476908 6.556000 30 H 7.695558 6.051389 5.398337 6.995648 5.629515 31 C 5.938316 4.532325 3.747668 5.496883 4.597045 32 C 5.498454 4.305699 3.346755 5.141055 4.817159 33 C 5.367812 4.114889 3.646802 5.199082 3.949136 34 C 4.295596 3.512724 2.660723 4.320891 4.359504 35 H 6.281927 5.070415 4.017831 5.774970 5.650643 36 C 4.132169 3.285671 3.039184 4.398999 3.386489 37 H 6.072323 4.771143 4.447323 5.855523 4.281132 38 C 3.407085 2.856784 2.417226 3.837301 3.576857 39 H 4.312707 3.831634 2.965814 4.420746 4.941766 40 H 4.015655 3.451467 3.547723 4.550070 3.322303 11 12 13 14 15 11 H 0.000000 12 H 1.800323 0.000000 13 C 2.156495 2.163088 0.000000 14 H 2.750580 2.259275 1.117901 0.000000 15 H 3.023587 2.778545 1.122076 1.804325 0.000000 16 C 2.524198 3.372083 1.517606 2.154846 2.176980 17 H 3.326235 3.967757 2.155659 2.247320 2.811693 18 H 2.051687 3.419205 2.184700 2.820722 3.026459 19 C 3.587089 4.484280 2.516873 3.337359 2.528366 20 H 3.449871 4.462347 2.831107 3.856735 2.725826 21 H 4.262925 4.770350 2.681355 3.357100 2.276203 22 C 4.668267 5.799057 3.867540 4.528025 4.004779 23 H 5.565260 6.491667 4.413981 4.933618 4.380061 24 H 4.593195 5.830390 4.038648 4.537756 4.449231 25 C 5.319869 6.651738 4.921177 5.751726 4.983266 26 H 5.498339 6.690564 4.985261 5.912127 4.820178 27 H 6.376847 7.703333 5.896990 6.646970 5.939963 28 C 5.006775 6.598984 5.242812 6.116121 5.530014 29 H 6.014466 7.633606 6.331960 7.228416 6.563642 30 H 4.967174 6.619468 5.319061 6.051809 5.798179 31 C 4.059176 5.670609 4.665438 5.651608 4.958240 32 C 4.523419 5.902204 4.982856 6.069749 5.002529 33 C 3.151063 4.904685 4.328209 5.216067 4.886644 34 C 4.168019 5.345597 4.882469 5.981432 4.861015 35 H 5.466709 6.751041 5.634323 6.719952 5.494409 36 C 2.625665 4.228037 4.223474 5.123861 4.752796 37 H 3.336370 5.131742 4.560528 5.282845 5.291558 38 C 3.215790 4.436363 4.464248 5.475620 4.685245 39 H 4.935722 5.866263 5.466300 6.568014 5.253155 40 H 2.404068 3.927159 4.383216 5.121028 5.070150 16 17 18 19 20 16 C 0.000000 17 H 1.122661 0.000000 18 H 1.120505 1.808389 0.000000 19 C 1.511904 2.155824 2.148741 0.000000 20 H 2.167148 3.091677 2.461082 1.121102 0.000000 21 H 2.153284 2.550323 3.076008 1.120417 1.799718 22 C 2.518591 2.687180 2.807064 1.521223 2.174505 23 H 3.199299 3.104965 3.727941 2.157927 2.936733 24 H 2.535750 2.415900 2.557529 2.196581 2.925010 25 C 3.664261 4.074885 3.662063 2.508050 2.485379 26 H 3.981290 4.561469 4.122729 2.603225 2.248865 27 H 4.578393 4.796870 4.607493 3.435782 3.556668 28 C 3.991712 4.526764 3.548279 3.256535 2.979468 29 H 5.108678 5.631370 4.655023 4.284689 3.919122 30 H 3.943627 4.275899 3.345944 3.555542 3.551703 31 C 3.729888 4.555932 3.158761 3.198675 2.532008 32 C 4.360464 5.323291 4.020726 3.586435 2.597096 33 C 3.533238 4.355704 2.643372 3.594668 3.077713 34 C 4.668224 5.748684 4.327281 4.162557 3.081826 35 H 4.965076 5.859587 4.786050 3.912831 2.968769 36 C 3.917275 4.876331 3.099601 4.179337 3.505712 37 H 3.599994 4.194702 2.559440 3.912639 3.683268 38 C 4.432064 5.513627 3.902314 4.399525 3.472993 39 H 5.427944 6.522162 5.230228 4.806858 3.688711 40 H 4.244492 5.108032 3.344943 4.829895 4.304667 21 22 23 24 25 21 H 0.000000 22 C 2.163061 0.000000 23 H 2.247191 1.121885 0.000000 24 H 2.964908 1.119415 1.804293 0.000000 25 C 3.178075 1.512523 2.140740 2.166917 0.000000 26 H 3.033235 2.150427 2.581902 3.078416 1.121512 27 H 3.943698 2.148709 2.319276 2.611834 1.122361 28 C 4.201445 2.537578 3.451246 2.674260 1.515042 29 H 5.147976 3.468183 4.220860 3.633828 2.156753 30 H 4.572251 2.683453 3.604588 2.333184 2.161858 31 C 4.185797 3.179086 4.220757 3.420250 2.473702 32 C 4.332573 3.864206 4.758751 4.417597 3.026422 33 C 4.662048 3.814838 4.933206 3.741295 3.557649 34 C 4.809817 4.838991 5.742748 5.373835 4.273270 35 H 4.487897 4.001017 4.713677 4.715715 2.914684 36 C 5.118554 4.807288 5.895925 4.840312 4.669821 37 H 5.025614 3.904903 5.010283 3.517707 3.827614 38 C 5.145775 5.225983 6.227127 5.537388 4.952337 39 H 5.266182 5.560227 6.353936 6.221165 4.952694 40 H 5.755461 5.509875 6.596081 5.388904 5.550300 26 27 28 29 30 26 H 0.000000 27 H 1.805967 0.000000 28 C 2.182493 2.142935 0.000000 29 H 2.618494 2.342970 1.122922 0.000000 30 H 3.100220 2.576140 1.123421 1.805308 0.000000 31 C 2.646459 3.402765 1.474035 2.130488 2.145139 32 C 2.632264 3.945398 2.497640 2.825707 3.430166 33 C 3.890710 4.498453 2.492870 3.220788 2.577690 34 C 3.808274 5.264345 3.769944 4.163672 4.563022 35 H 2.243013 3.644668 2.712727 2.764425 3.800194 36 C 4.771102 5.694974 3.769453 4.441688 3.964744 37 H 4.419721 4.639145 2.704257 3.450133 2.314724 38 C 4.726622 6.009945 4.272917 4.834143 4.781283 39 H 4.285399 5.890593 4.629841 4.916828 5.515955 40 H 5.743309 6.561835 4.629955 5.331918 4.626049 31 32 33 34 35 31 C 0.000000 32 C 1.400638 0.000000 33 C 1.403888 2.420203 0.000000 34 C 2.421596 1.392791 2.791262 0.000000 35 H 2.151115 1.076236 3.397220 2.141373 0.000000 36 C 2.426281 2.794749 1.393705 2.421201 3.870965 37 H 2.154850 3.397458 1.076176 3.867361 4.290454 38 C 2.806128 2.426069 2.422996 1.404146 3.398863 39 H 3.393605 2.140857 3.867106 1.075887 2.460180 40 H 3.400101 3.870472 2.144758 3.396240 4.946698 36 37 38 39 40 36 C 0.000000 37 H 2.140088 0.000000 38 C 1.401792 3.394282 0.000000 39 H 3.397179 4.943168 2.152993 0.000000 40 H 1.075769 2.462695 2.148772 4.287227 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): 0.7272728 0.4790616 0.3386858 Leave Link 202 at Thu May 7 12:22:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:22:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 559.185941652 ECS= 6.603022943 EG= 0.702211017 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 566.491175612 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.9310271206 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:22:03 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:22:03 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:22:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:22:04 2009, MaxMem= 157286400 cpu: 0.5 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.139424126511131 DIIS: error= 3.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.139424126511131 IErMin= 1 ErrMin= 3.24D-02 ErrMax= 3.24D-02 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 IDIUse=3 WtCom= 6.76D-01 WtEn= 3.24D-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=4.31D-03 MaxDP=8.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.932632589194782E-02 Delta-E= -0.148750452403 Rises=F Damp=F DIIS: error= 1.46D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.932632589194782E-02 IErMin= 2 ErrMin= 1.46D-02 ErrMax= 1.46D-02 EMaxC= 1.00D-01 BMatC= 6.56D-03 BMatP= 4.06D-02 IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01 Coeff-Com: -0.595D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.508D+00 0.151D+01 RMSDP=2.79D-03 MaxDP=5.66D-02 DE=-1.49D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.414157659822649E-01 Delta-E= -0.032089440090 Rises=F Damp=F DIIS: error= 2.67D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.414157659822649E-01 IErMin= 3 ErrMin= 2.67D-03 ErrMax= 2.67D-03 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 6.56D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.67D-02 Coeff-Com: 0.185D+00-0.651D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.180D+00-0.634D+00 0.145D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=5.78D-04 MaxDP=1.32D-02 DE=-3.21D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.424488867284936E-01 Delta-E= -0.001033120746 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.424488867284936E-01 IErMin= 4 ErrMin= 2.81D-04 ErrMax= 2.81D-04 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: -0.734D-01 0.264D+00-0.673D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.732D-01 0.263D+00-0.671D+00 0.148D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=1.55D-03 DE=-1.03D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.424652494831435E-01 Delta-E= -0.000016362755 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.424652494831435E-01 IErMin= 5 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.444D-01 0.123D+00-0.424D+00 0.133D+01 Coeff: 0.123D-01-0.444D-01 0.123D+00-0.424D+00 0.133D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=2.32D-04 DE=-1.64D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.424658600774137E-01 Delta-E= -0.000000610594 Rises=F Damp=F DIIS: error= 8.05D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.424658600774137E-01 IErMin= 6 ErrMin= 8.05D-06 ErrMax= 8.05D-06 EMaxC= 1.00D-01 BMatC= 4.47D-09 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.485D-02-0.156D-01 0.862D-01-0.460D+00 0.139D+01 Coeff: -0.133D-02 0.485D-02-0.156D-01 0.862D-01-0.460D+00 0.139D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=4.12D-05 DE=-6.11D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.424658868197412E-01 Delta-E= -0.000000026742 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.424658868197412E-01 IErMin= 7 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 4.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03-0.386D-03 0.188D-02-0.186D-01 0.129D+00-0.517D+00 Coeff-Com: 0.141D+01 Coeff: 0.103D-03-0.386D-03 0.188D-02-0.186D-01 0.129D+00-0.517D+00 Coeff: 0.141D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=7.17D-07 MaxDP=1.04D-05 DE=-2.67D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.424658884148812E-01 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 6.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.424658884148812E-01 IErMin= 8 ErrMin= 6.82D-07 ErrMax= 6.82D-07 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.535D-04-0.192D-03 0.309D-03 0.230D-02-0.262D-01 0.140D+00 Coeff-Com: -0.660D+00 0.154D+01 Coeff: 0.535D-04-0.192D-03 0.309D-03 0.230D-02-0.262D-01 0.140D+00 Coeff: -0.660D+00 0.154D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=3.76D-07 MaxDP=6.67D-06 DE=-1.60D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.424658887596934E-01 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.424658887596934E-01 IErMin= 9 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 6.38D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-04 0.112D-03-0.325D-03 0.139D-02-0.648D-02 0.153D-01 Coeff-Com: 0.625D-01-0.663D+00 0.159D+01 Coeff: -0.311D-04 0.112D-03-0.325D-03 0.139D-02-0.648D-02 0.153D-01 Coeff: 0.625D-01-0.663D+00 0.159D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=4.22D-06 DE=-3.45D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.424658888479144E-01 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.424658888479144E-01 IErMin=10 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 6.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-05-0.535D-05 0.429D-04-0.568D-03 0.421D-02-0.181D-01 Coeff-Com: 0.653D-01-0.709D-01-0.463D+00 0.148D+01 Coeff: 0.143D-05-0.535D-05 0.429D-04-0.568D-03 0.421D-02-0.181D-01 Coeff: 0.653D-01-0.709D-01-0.463D+00 0.148D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=2.09D-06 DE=-8.82D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.424658888661043E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.424658888661043E-01 IErMin=11 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05-0.638D-05 0.176D-04-0.557D-04 0.182D-03-0.211D-03 Coeff-Com: -0.242D-02 0.335D-01-0.519D-01-0.242D+00 0.126D+01 Coeff: 0.173D-05-0.638D-05 0.176D-04-0.557D-04 0.182D-03-0.211D-03 Coeff: -0.242D-02 0.335D-01-0.519D-01-0.242D+00 0.126D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=5.42D-07 DE=-1.82D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.424658888701970E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.424658888701970E-01 IErMin=12 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 1.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-08 0.226D-07-0.413D-06 0.666D-05-0.441D-04 0.196D-03 Coeff-Com: -0.103D-02 0.200D-03 0.136D-01-0.152D-01-0.273D+00 0.128D+01 Coeff: -0.601D-08 0.226D-07-0.413D-06 0.666D-05-0.441D-04 0.196D-03 Coeff: -0.103D-02 0.200D-03 0.136D-01-0.152D-01-0.273D+00 0.128D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=1.39D-07 DE=-4.09D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=8.22D-09 MaxDP=1.39D-07 DE=-4.09D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.424658888702E-01 A.U. after 13 cycles Convg = 0.8218D-08 -V/T = 0.9997 KE=-1.437306104049D+02 PE=-1.104720533690D+03 EE= 5.944776510855D+02 Leave Link 502 at Thu May 7 12:22:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:22:05 2009, MaxMem= 157286400 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:22:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:22:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.60149055D-02-1.61755382D-03-7.19344339D-02 Cartesian Forces: Max 0.018388041 RMS 0.005277868 Leave Link 716 at Thu May 7 12:22:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:22:05 2009, MaxMem= 157286400 cpu: 0.2 (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 203.2716143349 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:22:06 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.529D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:22:06 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:22:06 2009, MaxMem= 157286400 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= -231.083949450547 Leave Link 401 at Thu May 7 12:22:07 2009, MaxMem= 157286400 cpu: 1.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:22:11 2009, MaxMem= 157286400 cpu: 4.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000540 CU -0.004449 UV -0.000528 TOTAL -230.771236 ITN= 1 MaxIt= 64 E= -230.7657203669 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7721830003 DE=-6.46D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7731964750 DE=-1.01D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7734680225 DE=-2.72D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7735329205 DE=-6.49D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7735473928 DE=-1.45D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7735544598 DE=-7.07D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7735559437 DE=-1.48D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7735563424 DE=-3.99D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7735565340 DE=-1.92D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7735566349 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7735566901 DE=-5.52D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7735567210 DE=-3.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7735567386 DE=-1.76D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7735567488 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7735567547 DE=-5.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7735567581 ( 1) 0.9382892 ( 3)-0.1541166 ( 69)-0.1479773 ( 28) 0.1385780 ( 24)-0.1159229 ( 21)-0.1117814 ( 64)-0.1113181 ( 101)-0.0420535 ( 29)-0.0415033 ( 60)-0.0391451 ( 110) 0.0337349 ( 31)-0.0336391 ( 26) 0.0333657 ( 11)-0.0331661 ( 14)-0.0328266 ( 40)-0.0328237 ( 78)-0.0317058 ( 105) 0.0263876 ( 154)-0.0258343 ( 98) 0.0143485 ( 171) 0.0141658 ( 57)-0.0131955 ( 74)-0.0129956 ( 150)-0.0123754 ( 32) 0.0108436 ( 93)-0.0106363 ( 112) 0.0106074 ( 126) 0.0104269 ( 157) 0.0103560 ( 116) 0.0101438 ( 153) 0.0098072 ( 135) 0.0093303 ( 158) 0.0089031 ( 67) 0.0075304 ( 114) 0.0073275 ( 146) 0.0070902 ( 55) 0.0069722 ( 66)-0.0068745 ( 122)-0.0067956 ( 84)-0.0060725 ( 51) 0.0060399 ( 61)-0.0056245 ( 139)-0.0056082 ( 175)-0.0048717 ( 108) 0.0040812 ( 119) 0.0037692 ( 70) 0.0033959 ( 113) 0.0033621 ( 23) 0.0027288 ( 54)-0.0027040 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195879D+01 2 0.141295D-06 0.189859D+01 3 -0.326813D-07 0.472116D-07 0.189477D+01 4 -0.535913D-06 0.566466D-06 0.257226D-06 0.106606D+00 5 0.184313D-06 -0.193686D-06 -0.584944D-06 0.816637D-07 0.385694D-01 6 0.240350D-06 -0.132594D-06 0.754775D-07 0.537489D-07 0.193408D-06 6 6 0.102676D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:22:59 2009, MaxMem= 157286400 cpu: 47.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:23:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433608 TIMES. Leave Link 702 at Thu May 7 12:23:03 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876331 KCalc= 0 KAssym= 607478 1 0 177352 411804 46266 765 2 0 72616 266622 46788 1020 3 0 3076 18597 4881 135 4 0 99228 175624 30108 780 5 0 24144 59324 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:23:11 2009, MaxMem= 157286400 cpu: 8.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.58580464D-02 8.29020647D-03-6.85042113D-02 Cartesian Forces: Max 0.013299286 RMS 0.002549652 Leave Link 716 at Thu May 7 12:23:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:23:11 2009, MaxMem= 157286400 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= 85.949180610 ECS= 2.334100991 EG= 0.202896844 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.486178446 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 119.7706002806 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:23:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:23:12 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:23:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:23:12 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.531559067684100E-01 DIIS: error= 9.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.531559067684100E-01 IErMin= 1 ErrMin= 9.02D-03 ErrMax= 9.02D-03 EMaxC= 1.00D-01 BMatC= 3.58D-03 BMatP= 3.58D-03 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.02D-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=3.30D-03 MaxDP=1.89D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.421245220897220E-01 Delta-E= -0.011031384679 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.421245220897220E-01 IErMin= 2 ErrMin= 3.37D-03 ErrMax= 3.37D-03 EMaxC= 1.00D-01 BMatC= 4.59D-04 BMatP= 3.58D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: -0.496D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D+00 0.148D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.98D-03 MaxDP=1.20D-02 DE=-1.10D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.401534228371503E-01 Delta-E= -0.001971099253 Rises=F Damp=F DIIS: error= 4.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.401534228371503E-01 IErMin= 3 ErrMin= 4.67D-04 ErrMax= 4.67D-04 EMaxC= 1.00D-01 BMatC= 9.99D-06 BMatP= 4.59D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.67D-03 Coeff-Com: 0.164D+00-0.582D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.163D+00-0.579D+00 0.142D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.90D-04 MaxDP=2.37D-03 DE=-1.97D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.400946971776932E-01 Delta-E= -0.000058725659 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.400946971776932E-01 IErMin= 4 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 9.99D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: -0.888D-01 0.321D+00-0.882D+00 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.887D-01 0.321D+00-0.881D+00 0.165D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=5.33D-04 DE=-5.87D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.400914156599015E-01 Delta-E= -0.000003281518 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.400914156599015E-01 IErMin= 5 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 4.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-01-0.887D-01 0.248D+00-0.581D+00 0.140D+01 Coeff: 0.245D-01-0.887D-01 0.248D+00-0.581D+00 0.140D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.09D-04 DE=-3.28D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.400913273918775E-01 Delta-E= -0.000000088268 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.400913273918775E-01 IErMin= 6 ErrMin= 3.44D-06 ErrMax= 3.44D-06 EMaxC= 1.00D-01 BMatC= 4.81D-10 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.825D-02 0.299D-01-0.840D-01 0.203D+00-0.553D+00 0.141D+01 Coeff: -0.825D-02 0.299D-01-0.840D-01 0.203D+00-0.553D+00 0.141D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.55D-06 MaxDP=2.42D-05 DE=-8.83D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.400913227656474E-01 Delta-E= -0.000000004626 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.400913227656474E-01 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-02-0.122D-01 0.344D-01-0.846D-01 0.250D+00-0.106D+01 Coeff-Com: 0.186D+01 Coeff: 0.335D-02-0.122D-01 0.344D-01-0.846D-01 0.250D+00-0.106D+01 Coeff: 0.186D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=2.71D-06 MaxDP=1.81D-05 DE=-4.63D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.400913212184406E-01 Delta-E= -0.000000001547 Rises=F Damp=F DIIS: error= 6.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.400913212184406E-01 IErMin= 8 ErrMin= 6.10D-07 ErrMax= 6.10D-07 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.653D-03 0.237D-02-0.673D-02 0.172D-01-0.582D-01 0.384D+00 Coeff-Com: -0.107D+01 0.173D+01 Coeff: -0.653D-03 0.237D-02-0.673D-02 0.172D-01-0.582D-01 0.384D+00 Coeff: -0.107D+01 0.173D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=8.20D-06 DE=-1.55D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.400913209836204E-01 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.400913209836204E-01 IErMin= 9 ErrMin= 1.75D-07 ErrMax= 1.75D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.303D-04-0.107D-03 0.320D-03-0.111D-02 0.761D-02-0.110D+00 Coeff-Com: 0.415D+00-0.102D+01 0.171D+01 Coeff: 0.303D-04-0.107D-03 0.320D-03-0.111D-02 0.761D-02-0.110D+00 Coeff: 0.415D+00-0.102D+01 0.171D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=2.71D-06 DE=-2.35D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.400913209628300E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.400913209628300E-01 IErMin=10 ErrMin= 3.83D-08 ErrMax= 3.83D-08 EMaxC= 1.00D-01 BMatC= 9.54D-14 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.277D-05-0.115D-04 0.271D-04 0.487D-04-0.161D-02 0.304D-01 Coeff-Com: -0.117D+00 0.307D+00-0.697D+00 0.148D+01 Coeff: 0.277D-05-0.115D-04 0.271D-04 0.487D-04-0.161D-02 0.304D-01 Coeff: -0.117D+00 0.307D+00-0.697D+00 0.148D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=4.86D-07 DE=-2.08D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.400913209618210E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.400913209618210E-01 IErMin=11 ErrMin= 6.66D-09 ErrMax= 6.66D-09 EMaxC= 1.00D-01 BMatC= 5.71D-15 BMatP= 9.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-05 0.166D-04-0.444D-04 0.697D-04 0.279D-03-0.879D-02 Coeff-Com: 0.359D-01-0.979D-01 0.237D+00-0.655D+00 0.149D+01 Coeff: -0.445D-05 0.166D-04-0.444D-04 0.697D-04 0.279D-03-0.879D-02 Coeff: 0.359D-01-0.979D-01 0.237D+00-0.655D+00 0.149D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=8.29D-08 DE=-1.01D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.400913209619915E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.29D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.400913209618210E-01 IErMin=12 ErrMin= 2.29D-09 ErrMax= 2.29D-09 EMaxC= 1.00D-01 BMatC= 4.41D-16 BMatP= 5.71D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-05-0.121D-04 0.329D-04-0.644D-04-0.243D-05 0.296D-02 Coeff-Com: -0.131D-01 0.375D-01-0.929D-01 0.271D+00-0.797D+00 0.159D+01 Coeff: 0.331D-05-0.121D-04 0.329D-04-0.644D-04-0.243D-05 0.296D-02 Coeff: -0.131D-01 0.375D-01-0.929D-01 0.271D+00-0.797D+00 0.159D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=4.26D-09 MaxDP=3.82D-08 DE= 1.71D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.26D-09 MaxDP=3.82D-08 DE= 1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.400913209620E-01 A.U. after 13 cycles Convg = 0.4255D-08 -V/T = 1.0008 KE=-4.958903988338D+01 PE=-1.690462224166D+02 EE= 9.890475334042D+01 Leave Link 502 at Thu May 7 12:23:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:23:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:23:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:23:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.10487779D-02 9.25894332D-03-7.99789198D-02 Cartesian Forces: Max 0.028948871 RMS 0.007011515 Leave Link 716 at Thu May 7 12:23:13 2009, MaxMem= 157286400 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: 0.040091320962 ONIOM: gridpoint 2 method: high system: model energy: -230.773556758111 ONIOM: gridpoint 3 method: low system: real energy: -0.042465888870 ONIOM: extrapolated energy = -230.856113967943 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 6.08241740D-02-2.58629068D-03-6.04597253D-02 ONIOM: Dipole moment (Debye): X= 0.1546 Y= -0.0066 Z= -0.1537 Tot= 0.2181 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:23:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.08241740D-02-2.58629068D-03-6.04597253D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409251 0.001593086 0.000095399 2 1 -0.000204417 -0.000314755 -0.000532977 3 1 -0.000136484 0.000471899 0.000702922 4 6 0.000690094 -0.000723370 -0.000010974 5 1 -0.000649431 -0.000370191 0.000428878 6 1 0.000258580 0.001047321 0.000107484 7 6 -0.002737235 0.000024309 -0.001358486 8 1 0.001146002 0.000486416 0.000012325 9 1 0.000020781 0.000282277 0.001033826 10 6 0.000725307 0.001942831 -0.000531571 11 1 -0.003607526 -0.002740212 -0.000376767 12 1 -0.000719633 -0.000276995 -0.000421869 13 6 -0.004761639 -0.003643487 0.002021701 14 1 0.001175665 0.001498333 -0.002025143 15 1 0.000888013 0.000692805 -0.000619615 16 6 0.003316022 -0.000263293 -0.002059381 17 1 0.000183723 0.000493112 0.000819614 18 1 -0.000432848 0.001633705 0.000943229 19 6 0.004744351 0.001992822 -0.001104969 20 1 -0.002412133 0.000252162 -0.001049291 21 1 0.001077202 -0.001387998 -0.000813428 22 6 -0.001716569 -0.002825427 -0.002871713 23 1 0.001320723 0.001594456 -0.000511245 24 1 -0.001034587 0.000591785 -0.000954091 25 6 0.007647128 -0.000443197 0.002776247 26 1 -0.000667817 -0.001161182 0.002238850 27 1 0.001091116 -0.000342639 0.000839843 28 6 -0.003629507 -0.001798760 0.000652159 29 1 -0.000334189 -0.000796219 0.001148489 30 1 -0.000303727 0.000234768 0.000530247 31 6 -0.002492025 0.004921257 0.003793231 32 6 -0.000299919 -0.001543315 -0.000383173 33 6 0.000564650 -0.000357262 -0.000520855 34 6 -0.001174277 0.000775722 -0.000863063 35 1 0.000057130 0.000217661 -0.000413925 36 6 0.000032688 -0.000496121 0.000541586 37 1 0.000216104 -0.000216772 0.000172587 38 6 -0.001518123 -0.001292575 -0.001229648 39 1 0.000168583 -0.000058657 -0.000108531 40 1 0.000098973 0.000305700 -0.000097899 ------------------------------------------------------------------- Cartesian Forces: Max 0.007647128 RMS 0.001688567 Leave Link 716 at Thu May 7 12:23:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007744621 RMS 0.001274799 Search for a local minimum. Step number 20 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12748D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -3.68D-03 DEPred=-4.37D-03 R= 8.43D-01 SS= 1.41D+00 RLast= 1.81D+00 DXNew= 5.0454D+00 5.4307D+00 Trust test= 8.43D-01 RLast= 1.81D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00162 0.00276 0.00353 0.00493 Eigenvalues --- 0.00644 0.00990 0.01090 0.01629 0.01649 Eigenvalues --- 0.01777 0.01882 0.01988 0.02101 0.02268 Eigenvalues --- 0.02336 0.02435 0.02731 0.03244 0.03472 Eigenvalues --- 0.03519 0.03610 0.04055 0.04255 0.04439 Eigenvalues --- 0.04568 0.04579 0.04761 0.04786 0.04836 Eigenvalues --- 0.04909 0.05133 0.05211 0.05326 0.05918 Eigenvalues --- 0.06181 0.06461 0.07873 0.08079 0.08161 Eigenvalues --- 0.08270 0.08305 0.08392 0.08448 0.08649 Eigenvalues --- 0.08751 0.08917 0.09174 0.09317 0.09822 Eigenvalues --- 0.11835 0.12117 0.12255 0.12437 0.12692 Eigenvalues --- 0.12790 0.13584 0.14180 0.15961 0.15985 Eigenvalues --- 0.15992 0.16102 0.16464 0.20163 0.20989 Eigenvalues --- 0.21699 0.21972 0.22269 0.22948 0.23236 Eigenvalues --- 0.23555 0.25079 0.25233 0.26596 0.27647 Eigenvalues --- 0.27928 0.28154 0.29295 0.29628 0.30497 Eigenvalues --- 0.32450 0.35643 0.36664 0.36841 0.36989 Eigenvalues --- 0.37141 0.37173 0.37203 0.37217 0.37227 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37253 0.37269 Eigenvalues --- 0.37277 0.37320 0.37511 0.38112 0.39252 Eigenvalues --- 0.40049 0.40459 0.43124 0.45416 0.46772 Eigenvalues --- 0.48693 0.49757 0.52407 0.597341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.63128200D-03 EMin= 1.07403455D-03 Quartic linear search produced a step of -0.05887. Iteration 1 RMS(Cart)= 0.05474479 RMS(Int)= 0.00105231 Iteration 2 RMS(Cart)= 0.00161463 RMS(Int)= 0.00019274 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00019274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12229 0.00041 -0.00026 0.00733 0.00707 2.12936 R2 2.12106 0.00052 -0.00003 0.00505 0.00502 2.12608 R3 2.88644 -0.00042 -0.00004 -0.00914 -0.00933 2.87711 R4 2.78932 -0.00105 -0.00010 -0.01238 -0.01257 2.77674 R5 2.12091 -0.00013 0.00010 0.00003 0.00014 2.12105 R6 2.12225 -0.00069 -0.00018 0.00349 0.00331 2.12556 R7 2.87751 -0.00129 0.00007 -0.00205 -0.00192 2.87559 R8 2.11911 0.00033 -0.00024 0.00901 0.00877 2.12788 R9 2.12459 -0.00105 -0.00018 0.00168 0.00150 2.12609 R10 2.86663 -0.00204 -0.00027 -0.00311 -0.00351 2.86312 R11 2.12562 -0.00098 -0.00010 0.00365 0.00355 2.12917 R12 2.12068 0.00048 0.00014 0.00039 0.00053 2.12121 R13 2.87125 0.00339 -0.00018 0.00833 0.00823 2.87948 R14 2.11253 0.00270 0.00041 0.00337 0.00378 2.11631 R15 2.12042 -0.00013 -0.00027 0.00726 0.00699 2.12741 R16 2.86786 0.00409 0.00007 0.00771 0.00787 2.87573 R17 2.12152 0.00031 0.00011 0.00081 0.00092 2.12244 R18 2.11745 0.00155 0.00014 0.00197 0.00211 2.11956 R19 2.85708 0.00312 0.00053 -0.00522 -0.00447 2.85261 R20 2.11858 0.00125 -0.00017 0.00441 0.00424 2.12282 R21 2.11728 0.00178 0.00026 0.00723 0.00749 2.12477 R22 2.87470 0.00272 0.00051 0.00136 0.00197 2.87666 R23 2.12006 0.00105 0.00015 0.00802 0.00817 2.12822 R24 2.11539 0.00036 0.00031 0.00200 0.00231 2.11769 R25 2.85826 0.00774 0.00058 0.02505 0.02579 2.88405 R26 2.11935 0.00051 -0.00019 0.00982 0.00963 2.12899 R27 2.12096 0.00139 0.00027 0.00355 0.00383 2.12478 R28 2.86302 0.00692 0.00020 0.01880 0.01894 2.88196 R29 2.12201 0.00136 0.00010 0.00612 0.00622 2.12823 R30 2.12296 0.00026 -0.00011 0.00762 0.00752 2.13047 R31 2.78552 0.00166 -0.00023 0.00055 0.00023 2.78575 R32 2.64682 0.00204 0.00021 0.00168 0.00199 2.64882 R33 2.65296 -0.00087 -0.00011 0.00111 0.00090 2.65386 R34 2.63199 0.00127 -0.00010 0.00149 0.00139 2.63338 R35 2.03379 -0.00025 -0.00009 0.00122 0.00114 2.03493 R36 2.63372 0.00052 -0.00005 0.00154 0.00141 2.63513 R37 2.03368 -0.00011 -0.00002 0.00033 0.00031 2.03399 R38 2.65345 -0.00071 -0.00004 -0.00523 -0.00539 2.64806 R39 2.03313 0.00004 -0.00005 0.00125 0.00121 2.03434 R40 2.64900 0.00054 -0.00006 0.00511 0.00507 2.65407 R41 2.03291 0.00020 0.00004 -0.00009 -0.00004 2.03287 A1 1.86475 0.00054 0.00009 0.00321 0.00327 1.86802 A2 1.90466 -0.00144 0.00007 -0.00612 -0.00610 1.89856 A3 1.91480 -0.00030 0.00027 0.00392 0.00444 1.91924 A4 1.89531 -0.00042 -0.00008 0.00117 0.00129 1.89661 A5 1.93079 -0.00165 0.00018 -0.01381 -0.01371 1.91708 A6 1.95128 0.00315 -0.00051 0.01127 0.01049 1.96177 A7 1.90026 -0.00060 -0.00072 -0.00085 -0.00167 1.89859 A8 1.87606 0.00066 0.00000 0.00527 0.00541 1.88147 A9 2.00012 -0.00041 0.00104 -0.01316 -0.01213 1.98799 A10 1.87066 -0.00033 -0.00006 -0.00247 -0.00255 1.86811 A11 1.90521 0.00085 0.00006 0.00591 0.00610 1.91131 A12 1.90720 -0.00019 -0.00039 0.00579 0.00525 1.91245 A13 1.92221 0.00074 0.00025 0.00356 0.00379 1.92600 A14 1.90590 0.00105 -0.00002 0.00309 0.00284 1.90873 A15 1.95716 -0.00174 -0.00016 -0.00216 -0.00208 1.95508 A16 1.86214 -0.00032 -0.00022 0.00665 0.00647 1.86861 A17 1.92000 -0.00036 0.00010 -0.01560 -0.01569 1.90431 A18 1.89372 0.00072 0.00005 0.00509 0.00519 1.89891 A19 1.93566 -0.00336 0.00016 -0.03443 -0.03416 1.90150 A20 1.89669 0.00007 -0.00059 -0.00267 -0.00323 1.89347 A21 1.97522 0.00014 0.00146 -0.01358 -0.01206 1.96316 A22 1.85858 0.00007 0.00012 0.00209 0.00164 1.86023 A23 1.89124 0.00268 -0.00100 0.04705 0.04606 1.93730 A24 1.90264 0.00043 -0.00022 0.00276 0.00221 1.90486 A25 1.89198 -0.00016 -0.00101 0.00516 0.00386 1.89584 A26 1.90739 0.00015 0.00013 0.00806 0.00807 1.91547 A27 1.96707 0.00130 0.00191 0.00979 0.01244 1.97951 A28 1.87307 -0.00028 -0.00019 -0.00951 -0.00965 1.86342 A29 1.89800 -0.00043 -0.00079 -0.01074 -0.01174 1.88626 A30 1.92369 -0.00065 -0.00019 -0.00371 -0.00431 1.91938 A31 1.89435 0.00127 -0.00061 0.01340 0.01268 1.90703 A32 1.93588 -0.00188 -0.00020 -0.00670 -0.00685 1.92904 A33 1.96103 0.00179 0.00079 -0.00487 -0.00400 1.95704 A34 1.87532 -0.00027 -0.00031 -0.00165 -0.00192 1.87340 A35 1.90121 -0.00085 -0.00028 0.00090 0.00046 1.90167 A36 1.89387 -0.00014 0.00055 -0.00087 -0.00028 1.89359 A37 1.91809 -0.00205 0.00079 -0.04258 -0.04163 1.87646 A38 1.90005 0.00061 -0.00054 0.00406 0.00336 1.90341 A39 1.95950 0.00074 0.00008 0.01538 0.01531 1.97481 A40 1.86429 0.00006 -0.00056 0.00837 0.00762 1.87191 A41 1.91702 0.00016 0.00054 0.01536 0.01617 1.93319 A42 1.90228 0.00046 -0.00038 -0.00065 -0.00117 1.90111 A43 1.89395 -0.00033 -0.00073 -0.00482 -0.00669 1.88726 A44 1.94906 -0.00238 -0.00173 -0.03067 -0.03252 1.91654 A45 1.94649 0.00308 0.00529 0.04234 0.04844 1.99493 A46 1.87142 0.00018 -0.00066 -0.00177 -0.00243 1.86899 A47 1.88114 -0.00012 -0.00177 0.01249 0.00996 1.89111 A48 1.91877 -0.00047 -0.00076 -0.01756 -0.01798 1.90080 A49 1.89440 0.00054 -0.00023 0.00092 0.00106 1.89547 A50 1.89127 0.00135 -0.00130 0.00236 0.00083 1.89210 A51 1.98779 -0.00026 0.00352 0.03245 0.03643 2.02423 A52 1.87082 -0.00038 -0.00093 0.00452 0.00336 1.87419 A53 1.93489 -0.00145 -0.00095 -0.02902 -0.03024 1.90465 A54 1.88069 0.00024 -0.00045 -0.01204 -0.01289 1.86780 A55 1.89853 -0.00050 0.00001 -0.01197 -0.01192 1.88662 A56 1.90488 0.00021 -0.00066 0.00032 -0.00052 1.90436 A57 1.94944 0.00149 0.00237 0.01383 0.01635 1.96579 A58 1.86686 0.00010 -0.00018 -0.00009 -0.00027 1.86659 A59 1.91120 0.00082 -0.00068 -0.00181 -0.00263 1.90857 A60 1.93082 -0.00216 -0.00098 -0.00109 -0.00200 1.92881 A61 2.10535 0.00147 0.00093 -0.01403 -0.01343 2.09192 A62 2.09477 -0.00058 -0.00080 0.01300 0.01207 2.10684 A63 2.08221 -0.00094 -0.00019 -0.00034 -0.00064 2.08157 A64 2.09786 0.00018 -0.00002 0.00192 0.00190 2.09976 A65 2.09432 -0.00008 0.00052 -0.01043 -0.01006 2.08426 A66 2.08992 -0.00012 -0.00053 0.00738 0.00670 2.09662 A67 2.09939 0.00044 0.00001 -0.00048 -0.00058 2.09882 A68 2.09573 -0.00054 -0.00006 -0.00124 -0.00124 2.09448 A69 2.08653 0.00008 -0.00002 0.00200 0.00204 2.08857 A70 2.09991 0.00027 -0.00008 0.00139 0.00117 2.10108 A71 2.08954 -0.00024 -0.00005 -0.00068 -0.00067 2.08887 A72 2.09268 -0.00005 0.00009 -0.00056 -0.00040 2.09228 A73 2.09729 0.00070 -0.00006 0.00165 0.00161 2.09890 A74 2.09478 -0.00057 0.00012 -0.00460 -0.00449 2.09029 A75 2.08939 -0.00015 -0.00011 0.00272 0.00259 2.09198 A76 2.09657 0.00031 0.00042 -0.00905 -0.00840 2.08817 A77 2.09896 0.00039 -0.00060 0.01154 0.01064 2.10960 A78 2.08190 -0.00068 -0.00004 -0.00042 -0.00051 2.08139 D1 2.69272 -0.00051 0.00132 0.00870 0.01008 2.70280 D2 0.67183 -0.00016 0.00176 0.00924 0.01106 0.68288 D3 -1.45156 -0.00015 0.00157 0.00656 0.00834 -1.44322 D4 0.66606 -0.00013 0.00122 0.00756 0.00880 0.67485 D5 -1.35484 0.00021 0.00166 0.00810 0.00978 -1.34506 D6 2.80496 0.00023 0.00147 0.00543 0.00706 2.81202 D7 -1.46907 0.00018 0.00138 0.01680 0.01835 -1.45072 D8 2.79322 0.00053 0.00181 0.01734 0.01933 2.81255 D9 0.66983 0.00054 0.00163 0.01467 0.01661 0.68645 D10 0.13525 0.00023 -0.00068 0.02469 0.02410 0.15936 D11 -3.12229 0.00042 -0.00258 0.04545 0.04298 -3.07932 D12 2.18821 -0.00029 -0.00029 0.02273 0.02257 2.21078 D13 -1.06934 -0.00010 -0.00219 0.04348 0.04144 -1.02790 D14 -1.98028 0.00018 -0.00061 0.02230 0.02175 -1.95853 D15 1.04536 0.00036 -0.00251 0.04306 0.04062 1.08598 D16 0.12070 -0.00034 0.00112 -0.01742 -0.01620 0.10451 D17 2.16008 0.00031 0.00098 -0.00550 -0.00444 2.15564 D18 -2.02358 0.00080 0.00092 0.00159 0.00266 -2.02092 D19 2.25692 -0.00077 0.00096 -0.02326 -0.02225 2.23467 D20 -1.98688 -0.00012 0.00082 -0.01135 -0.01049 -1.99738 D21 0.11264 0.00038 0.00076 -0.00426 -0.00339 0.10925 D22 -1.98557 -0.00079 0.00070 -0.01959 -0.01880 -2.00438 D23 0.05380 -0.00013 0.00056 -0.00767 -0.00705 0.04676 D24 2.15333 0.00036 0.00051 -0.00058 0.00006 2.15338 D25 0.83274 -0.00191 0.00200 -0.03946 -0.03728 0.79545 D26 -1.20460 -0.00011 0.00212 -0.02075 -0.01852 -1.22312 D27 2.96244 -0.00080 0.00187 -0.01348 -0.01129 2.95115 D28 -1.31280 -0.00138 0.00172 -0.03129 -0.02956 -1.34236 D29 2.93305 0.00041 0.00184 -0.01258 -0.01080 2.92225 D30 0.81691 -0.00028 0.00159 -0.00531 -0.00357 0.81333 D31 2.93932 -0.00121 0.00191 -0.03354 -0.03155 2.90777 D32 0.90198 0.00058 0.00202 -0.01483 -0.01279 0.88919 D33 -1.21416 -0.00011 0.00177 -0.00756 -0.00556 -1.21973 D34 2.40598 0.00082 0.00830 -0.05568 -0.04735 2.35863 D35 0.36976 0.00115 0.00900 -0.05164 -0.04244 0.32732 D36 -1.77542 0.00099 0.00780 -0.05945 -0.05157 -1.82699 D37 -1.72284 -0.00142 0.00875 -0.07464 -0.06611 -1.78894 D38 2.52412 -0.00109 0.00946 -0.07060 -0.06119 2.46293 D39 0.37894 -0.00126 0.00825 -0.07842 -0.07032 0.30862 D40 0.29320 0.00033 0.00825 -0.04528 -0.03693 0.25627 D41 -1.74303 0.00067 0.00896 -0.04124 -0.03201 -1.77504 D42 2.39497 0.00050 0.00775 -0.04905 -0.04114 2.35383 D43 -2.33037 0.00056 -0.01077 0.02265 0.01200 -2.31837 D44 -0.27397 -0.00009 -0.01162 0.02491 0.01336 -0.26061 D45 1.84923 -0.00036 -0.01050 0.01555 0.00537 1.85460 D46 -0.23205 0.00090 -0.01139 0.02804 0.01668 -0.21537 D47 1.82434 0.00025 -0.01224 0.03030 0.01804 1.84238 D48 -2.33564 -0.00003 -0.01112 0.02094 0.01004 -2.32559 D49 1.81676 -0.00007 -0.01218 0.00808 -0.00412 1.81265 D50 -2.41002 -0.00072 -0.01303 0.01033 -0.00276 -2.41278 D51 -0.28682 -0.00100 -0.01191 0.00097 -0.01075 -0.29757 D52 -1.16403 0.00221 -0.00325 0.06848 0.06500 -1.09903 D53 0.87220 0.00148 -0.00379 0.05688 0.05299 0.92519 D54 2.98002 0.00296 -0.00458 0.06869 0.06385 3.04387 D55 3.01953 0.00004 -0.00279 0.05415 0.05131 3.07084 D56 -1.22742 -0.00069 -0.00333 0.04256 0.03930 -1.18812 D57 0.88040 0.00079 -0.00413 0.05436 0.05016 0.93056 D58 0.98296 0.00091 -0.00257 0.05611 0.05350 1.03646 D59 3.01919 0.00018 -0.00312 0.04451 0.04148 3.06068 D60 -1.15617 0.00166 -0.00391 0.05631 0.05234 -1.10383 D61 -1.96431 -0.00014 -0.01824 0.08129 0.06325 -1.90106 D62 0.09478 -0.00153 -0.02044 0.05799 0.03785 0.13263 D63 2.24937 -0.00161 -0.01879 0.04374 0.02516 2.27453 D64 2.17914 0.00187 -0.01971 0.11427 0.09455 2.27369 D65 -2.04496 0.00048 -0.02191 0.09096 0.06916 -1.97580 D66 0.10963 0.00039 -0.02027 0.07672 0.05646 0.16610 D67 0.14223 0.00143 -0.01912 0.09585 0.07669 0.21891 D68 2.20132 0.00004 -0.02132 0.07254 0.05129 2.25261 D69 -1.92728 -0.00005 -0.01968 0.05830 0.03860 -1.88868 D70 0.72714 0.00012 0.02338 -0.01382 0.00992 0.73706 D71 2.75328 0.00068 0.02150 -0.00671 0.01492 2.76820 D72 -1.43729 0.00177 0.02224 0.00039 0.02283 -1.41446 D73 -1.35001 -0.00121 0.02231 -0.04056 -0.01839 -1.36840 D74 0.67613 -0.00064 0.02043 -0.03346 -0.01339 0.66274 D75 2.76875 0.00045 0.02118 -0.02635 -0.00548 2.76327 D76 2.89883 -0.00110 0.02443 -0.03603 -0.01134 2.88748 D77 -1.35822 -0.00053 0.02255 -0.02893 -0.00634 -1.36456 D78 0.73440 0.00056 0.02330 -0.02182 0.00157 0.73597 D79 -2.82016 -0.00152 -0.00119 -0.08974 -0.09081 -2.91097 D80 -0.78908 -0.00156 -0.00176 -0.09633 -0.09797 -0.88704 D81 1.35148 -0.00315 -0.00188 -0.08826 -0.08983 1.26165 D82 1.32060 -0.00092 -0.00278 -0.09251 -0.09510 1.22550 D83 -2.93150 -0.00096 -0.00335 -0.09910 -0.10225 -3.03375 D84 -0.79095 -0.00256 -0.00347 -0.09103 -0.09412 -0.88506 D85 -0.72158 0.00020 -0.00091 -0.07478 -0.07580 -0.79738 D86 1.30950 0.00015 -0.00148 -0.08137 -0.08295 1.22655 D87 -2.83313 -0.00144 -0.00160 -0.07330 -0.07481 -2.90795 D88 1.00306 -0.00054 -0.01289 0.01878 0.00603 1.00909 D89 -2.09377 0.00078 -0.01167 0.05474 0.04310 -2.05066 D90 -1.10111 -0.00142 -0.01399 0.02609 0.01223 -1.08888 D91 2.08525 -0.00011 -0.01277 0.06205 0.04930 2.13456 D92 3.12873 -0.00076 -0.01280 0.02796 0.01534 -3.13912 D93 0.03190 0.00056 -0.01158 0.06392 0.05242 0.08432 D94 -2.99222 0.00140 0.00328 0.01562 0.01845 -2.97377 D95 0.09903 0.00078 0.00257 -0.01011 -0.00773 0.09130 D96 0.10492 0.00010 0.00204 -0.01974 -0.01776 0.08717 D97 -3.08701 -0.00051 0.00134 -0.04546 -0.04394 -3.13095 D98 3.00112 -0.00125 -0.00321 -0.00695 -0.01031 2.99081 D99 -0.08084 -0.00097 -0.00209 -0.01246 -0.01470 -0.09554 D100 -0.09630 -0.00002 -0.00205 0.02889 0.02688 -0.06942 D101 3.10493 0.00027 -0.00093 0.02337 0.02249 3.12742 D102 -0.01528 -0.00003 -0.00006 -0.00779 -0.00787 -0.02315 D103 3.07690 -0.00023 -0.00096 -0.00444 -0.00542 3.07148 D104 -3.10666 0.00059 0.00061 0.01839 0.01898 -3.08768 D105 -0.01448 0.00038 -0.00029 0.02174 0.02144 0.00696 D106 -0.00222 -0.00011 0.00008 -0.01010 -0.01005 -0.01227 D107 -3.08053 0.00014 0.00104 -0.00600 -0.00503 -3.08556 D108 3.08005 -0.00042 -0.00104 -0.00472 -0.00579 3.07425 D109 0.00174 -0.00017 -0.00008 -0.00062 -0.00077 0.00097 D110 2.94343 0.00014 -0.00386 0.04786 0.04394 2.98737 D111 -0.08334 -0.00011 -0.00193 0.02650 0.02462 -0.05872 D112 -0.14867 0.00035 -0.00295 0.04451 0.04149 -0.10718 D113 3.10775 0.00010 -0.00102 0.02315 0.02217 3.12992 D114 -2.93469 -0.00001 0.00376 -0.03746 -0.03385 -2.96855 D115 0.09191 0.00024 0.00192 -0.01746 -0.01558 0.07634 D116 0.14381 -0.00028 0.00281 -0.04182 -0.03913 0.10468 D117 -3.11277 -0.00003 0.00097 -0.02181 -0.02086 -3.13363 Item Value Threshold Converged? Maximum Force 0.007745 0.000450 NO RMS Force 0.001275 0.000300 NO Maximum Displacement 0.269031 0.001800 NO RMS Displacement 0.054622 0.001200 NO Predicted change in Energy=-2.246659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:23:13 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.417106 1.475032 1.769201 2 1 0 -0.545435 0.370036 1.589705 3 1 0 -1.390243 1.856422 2.185535 4 6 0 -0.155427 2.161102 0.435472 5 1 0 -0.477686 3.233571 0.511408 6 1 0 -0.812146 1.673582 -0.336677 7 6 0 1.296258 2.097423 -0.016316 8 1 0 1.895873 1.449508 0.682683 9 1 0 1.349502 1.621900 -1.034570 10 6 0 1.930413 3.471681 -0.085466 11 1 0 1.664862 4.044523 0.847705 12 1 0 1.474745 4.031104 -0.945357 13 6 0 3.440907 3.407458 -0.275491 14 1 0 3.734401 4.149577 -1.061174 15 1 0 3.732668 2.391599 -0.663148 16 6 0 4.223744 3.725332 0.990171 17 1 0 5.040097 4.457365 0.746940 18 1 0 3.558414 4.208021 1.753312 19 6 0 4.838841 2.490756 1.603511 20 1 0 3.998747 1.808779 1.905273 21 1 0 5.440385 1.952655 0.820680 22 6 0 5.738244 2.797916 2.792635 23 1 0 6.805179 2.616122 2.481283 24 1 0 5.654183 3.882378 3.062261 25 6 0 5.449425 1.956218 4.032526 26 1 0 5.269635 0.891723 3.710381 27 1 0 6.365012 1.959592 4.685162 28 6 0 4.282652 2.420251 4.898055 29 1 0 4.336663 1.872743 5.880742 30 1 0 4.405643 3.517495 5.125990 31 6 0 2.973762 2.166881 4.268969 32 6 0 2.615171 0.861472 3.905564 33 6 0 2.118704 3.230857 3.938722 34 6 0 1.476843 0.633671 3.134703 35 1 0 3.264171 0.042672 4.166227 36 6 0 0.968368 2.999821 3.185170 37 1 0 2.375991 4.236459 4.223467 38 6 0 0.663641 1.703738 2.738110 39 1 0 1.246251 -0.365416 2.806738 40 1 0 0.346392 3.827364 2.892684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126811 0.000000 3 H 1.125073 1.810540 0.000000 4 C 1.522499 2.166167 2.163406 0.000000 5 H 2.162909 3.060579 2.352021 1.122411 0.000000 6 H 2.151791 2.341221 2.594067 1.124798 1.806842 7 C 2.551678 2.992491 3.481885 1.521695 2.171682 8 H 2.555591 2.819208 3.636303 2.185248 2.974222 9 H 3.317168 3.470557 4.234416 2.171767 2.885506 10 C 3.596838 4.307693 4.335120 2.517880 2.492367 11 H 3.433079 4.351762 3.988891 2.651540 2.315438 12 H 4.181080 4.889895 4.768635 2.839199 2.563241 13 C 4.774861 5.347505 5.639359 3.872013 4.000601 14 H 5.692032 6.295164 6.485496 4.617872 4.588437 15 H 4.896636 5.240632 5.886054 4.046897 4.451469 16 C 5.216151 5.861955 6.036437 4.683123 4.751262 17 H 6.302411 6.972422 7.084048 5.688875 5.656772 18 H 4.824338 5.621252 5.496003 4.440630 4.333818 19 C 5.355756 5.786888 6.288292 5.139620 5.478131 20 H 4.430537 4.776939 5.396483 4.420589 4.900137 21 H 5.952984 6.239080 6.966317 5.612926 6.062999 22 C 6.378539 6.842971 7.215976 6.379428 6.635629 23 H 7.346465 7.737657 8.235870 7.269279 7.569793 24 H 6.657918 7.276004 7.382214 6.604118 6.672902 25 C 6.306375 6.664960 7.085365 6.662968 7.011458 26 H 6.037172 6.211639 6.899984 6.462790 6.982076 27 H 7.398294 7.737107 8.148789 7.785666 8.115772 28 C 5.724586 6.201531 6.313272 6.299075 6.524184 29 H 6.297719 6.671283 6.815591 7.064913 7.338908 30 H 6.220820 6.850181 6.708036 6.681626 6.724722 31 C 4.269131 4.774082 4.845784 4.948491 5.212446 32 C 3.759681 3.948942 4.471215 4.626747 5.168453 33 C 3.770951 4.560681 4.156374 4.311473 4.299736 34 C 2.481839 2.558541 3.258254 3.504740 4.178677 35 H 4.620518 4.610719 5.373677 5.486340 6.127074 36 C 2.499897 3.428246 2.805294 3.086617 3.048724 37 H 4.631446 5.515493 4.899211 5.006405 4.788386 38 C 1.469389 2.135289 2.132391 2.486403 2.932784 39 H 2.688957 2.287400 3.503364 3.737767 4.603608 40 H 2.716359 3.800819 2.720400 3.011003 2.588855 6 7 8 9 10 6 H 0.000000 7 C 2.174314 0.000000 8 H 2.902183 1.126024 0.000000 9 H 2.272102 1.125077 1.810303 0.000000 10 C 3.289057 1.515097 2.163430 2.158691 0.000000 11 H 3.627629 2.161851 2.610498 3.084074 1.126709 12 H 3.340399 2.152695 3.080989 2.414106 1.122496 13 C 4.593313 2.526436 2.671852 2.852787 1.523754 14 H 5.227479 3.353745 3.702917 3.475285 2.160075 15 H 4.612750 2.537917 2.464267 2.531773 2.179086 16 C 5.597356 3.497610 3.270001 4.096984 2.545723 17 H 6.570572 4.490903 4.351721 4.983386 3.366691 18 H 5.467470 3.564205 3.394066 4.397681 2.563921 19 C 6.030402 3.915155 3.254717 4.459805 3.503400 20 H 5.309360 3.328552 2.458837 3.961830 3.317573 21 H 6.364864 4.230284 3.582703 4.504073 3.930451 22 C 7.346041 5.302087 4.586274 5.940670 4.820477 23 H 8.176363 6.070853 5.356980 6.566134 5.575261 24 H 7.631839 5.626296 5.070123 6.357992 4.893192 25 C 7.640490 5.801883 4.909780 6.526607 5.624761 26 H 7.346975 5.579400 4.567313 6.197996 5.675830 27 H 8.764261 6.914850 6.021066 7.614769 6.686627 28 C 7.342813 5.759670 4.940488 6.666091 5.610171 29 H 8.075036 6.638512 5.758160 7.537081 6.628898 30 H 7.775993 6.174803 5.506224 7.133427 5.769588 31 C 5.982342 4.602446 3.812862 5.573397 4.663924 32 C 5.513858 4.318361 3.354122 5.156073 4.817718 33 C 5.412395 4.195642 3.718151 5.283374 4.035782 34 C 4.286183 3.479095 2.617935 4.286683 4.316193 35 H 6.289068 5.058492 3.998313 5.762656 5.622625 36 C 4.163237 3.342356 3.086450 4.455349 3.441692 37 H 6.125967 4.870016 4.531530 5.961254 4.398901 38 C 3.410744 2.853429 2.409940 3.835390 3.564115 39 H 4.274993 3.746693 2.868374 4.326168 4.853477 40 H 4.050896 3.515284 3.597109 4.614501 3.391904 11 12 13 14 15 11 H 0.000000 12 H 1.803162 0.000000 13 C 2.195849 2.168743 0.000000 14 H 2.817418 2.265722 1.119900 0.000000 15 H 3.048057 2.804609 1.125776 1.802474 0.000000 16 C 2.582645 3.375909 1.521769 2.151153 2.180244 17 H 3.401882 3.969547 2.169120 2.251411 2.822252 18 H 2.105325 3.414057 2.184205 2.820588 3.028041 19 C 3.613803 4.492943 2.514997 3.327464 2.524122 20 H 3.400591 4.408560 2.760922 3.788010 2.647124 21 H 4.316389 4.813017 2.704802 3.358306 2.304499 22 C 4.682864 5.802650 3.881069 4.549089 4.016200 23 H 5.579585 6.492885 4.420899 4.932562 4.402066 24 H 4.565658 5.792307 4.032956 4.556278 4.448968 25 C 5.369080 6.699444 4.969835 5.804990 5.018582 26 H 5.579377 6.777374 5.055724 5.978151 4.872336 27 H 6.415951 7.740065 5.937574 6.688537 5.976645 28 C 5.088852 6.680168 5.333732 6.229250 5.588406 29 H 6.098083 7.710040 6.407569 7.330545 6.592156 30 H 5.108167 6.761302 5.488062 6.255485 5.935879 31 C 4.116286 5.736861 4.733854 5.737602 4.995219 32 C 4.515019 5.905807 4.964383 6.060758 4.946030 33 C 3.228376 4.990921 4.420294 5.334180 4.948377 34 C 4.110915 5.309373 4.814651 5.921448 4.754233 35 H 5.439227 6.725914 5.575113 6.664346 5.390715 36 C 2.653347 4.287331 4.272680 5.196568 4.777116 37 H 3.455186 5.250824 4.697011 5.457128 5.396581 38 C 3.171018 4.431980 4.438205 5.463173 4.632563 39 H 4.843616 5.784445 5.343335 6.444905 5.081684 40 H 2.442839 4.005651 4.448559 5.216840 5.115880 16 17 18 19 20 16 C 0.000000 17 H 1.123150 0.000000 18 H 1.121622 1.808408 0.000000 19 C 1.509538 2.154476 2.147308 0.000000 20 H 2.135699 3.072646 2.444043 1.123348 0.000000 21 H 2.156693 2.537566 3.081930 1.124381 1.809796 22 C 2.530352 2.725077 2.796470 1.522264 2.188984 23 H 3.180812 3.084419 3.688573 2.157009 2.976517 24 H 2.522771 2.463417 2.492316 2.174706 2.894634 25 C 3.726658 4.149501 3.720398 2.560988 2.579033 26 H 4.064821 4.642033 4.213815 2.679813 2.390516 27 H 4.621236 4.848078 4.639846 3.479642 3.653730 28 C 4.120468 4.685649 3.689180 3.341906 3.067775 29 H 5.230919 5.790597 4.805713 4.350728 3.990318 30 H 4.145031 4.523490 3.545361 3.694552 3.668555 31 C 3.839497 4.681959 3.291899 3.269263 2.601133 32 C 4.391892 5.365409 4.089167 3.591479 2.610141 33 C 3.656453 4.497369 2.793498 3.660616 3.113163 34 C 4.658632 5.746201 4.360867 4.134773 3.041772 35 H 4.956823 5.859603 4.822745 3.878172 2.961528 36 C 3.992726 4.964713 3.196608 4.212048 3.498559 37 H 3.758941 4.385487 2.738722 3.997158 3.728403 38 C 4.451569 5.540811 3.952338 4.397614 3.439125 39 H 5.375835 6.472654 5.231838 4.744700 3.621601 40 H 4.320165 5.199229 3.429308 4.861130 4.288282 21 22 23 24 25 21 H 0.000000 22 C 2.166055 0.000000 23 H 2.249546 1.126206 0.000000 24 H 2.965506 1.120635 1.807134 0.000000 25 C 3.211861 1.526172 2.163307 2.166434 0.000000 26 H 3.083035 2.166893 2.615746 3.084146 1.126611 27 H 3.973564 2.162703 2.341337 2.614611 1.124387 28 C 4.264268 2.587310 3.498899 2.718281 1.525066 29 H 5.179654 3.515221 4.266439 3.703826 2.158960 30 H 4.696287 2.781756 3.683031 2.439461 2.173185 31 C 4.245094 3.196893 4.251752 3.403488 2.495835 32 C 4.323080 3.839532 4.760624 4.367222 3.040984 33 C 4.731760 3.821259 4.946219 3.700308 3.567522 34 C 4.775363 4.791712 5.722607 5.292402 4.282128 35 H 4.424548 3.949577 4.690460 4.655560 2.907725 36 C 5.165879 4.790257 5.891608 4.769788 4.678354 37 H 5.117151 3.927013 5.027763 3.495757 3.831704 38 C 5.153230 5.191511 6.214249 5.455003 4.964170 39 H 5.187354 5.494075 6.316420 6.126901 4.955725 40 H 5.810035 5.490158 6.584246 5.310785 5.553501 26 27 28 29 30 26 H 0.000000 27 H 1.813944 0.000000 28 C 2.172810 2.143304 0.000000 29 H 2.557988 2.356088 1.126213 0.000000 30 H 3.105658 2.541755 1.127398 1.810971 0.000000 31 C 2.684973 3.422975 1.474157 2.131157 2.146841 32 C 2.661802 3.984338 2.489041 2.808476 3.427782 33 C 3.930911 4.494933 2.502014 3.245807 2.592655 34 C 3.844901 5.296809 3.764816 4.153866 4.567224 35 H 2.224987 3.682267 2.688077 2.727446 3.781336 36 C 4.818799 5.697001 3.775494 4.458904 3.981160 37 H 4.452381 4.616229 2.718278 3.489692 2.334726 38 C 4.777014 6.030100 4.275043 4.836920 4.795234 39 H 4.310984 5.927550 4.620961 4.899950 5.517036 40 H 5.790073 6.551743 4.636338 5.354559 4.643404 31 32 33 34 35 31 C 0.000000 32 C 1.401693 0.000000 33 C 1.404363 2.421067 0.000000 34 C 2.424471 1.393524 2.793529 0.000000 35 H 2.146429 1.076838 3.395347 2.146593 0.000000 36 C 2.426935 2.793468 1.394450 2.420693 3.870131 37 H 2.154659 3.398353 1.076342 3.869619 4.287189 38 C 2.809749 2.425042 2.427091 1.401295 3.400208 39 H 3.396313 2.141638 3.869851 1.076527 2.467134 40 H 3.399182 3.869083 2.142686 3.396493 4.945629 36 37 38 39 40 36 C 0.000000 37 H 2.142134 0.000000 38 C 1.404475 3.398986 0.000000 39 H 3.397830 4.945775 2.150708 0.000000 40 H 1.075747 2.461223 2.152749 4.289119 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): 0.7196452 0.4753496 0.3353262 Leave Link 202 at Thu May 7 12:23:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:23:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 557.336438152 ECS= 6.566383948 EG= 0.703603222 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.606425322 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 652.0462768308 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:23:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:23:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:23:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:23:15 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.297344449237471E-01 DIIS: error= 6.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.297344449237471E-01 IErMin= 1 ErrMin= 6.70D-03 ErrMax= 6.70D-03 EMaxC= 1.00D-01 BMatC= 2.77D-03 BMatP= 2.77D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.70D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.19D-03 MaxDP=1.61D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.404799479359781E-01 Delta-E= -0.010745503012 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.404799479359781E-01 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 2.77D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: -0.624D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=8.73D-04 MaxDP=1.17D-02 DE=-1.07D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.431511611564019E-01 Delta-E= -0.002671213220 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.431511611564019E-01 IErMin= 3 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 4.83D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.213D+00-0.662D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.212D+00-0.659D+00 0.145D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=2.28D-03 DE=-2.67D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.432308542393685E-01 Delta-E= -0.000079693083 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.432308542393685E-01 IErMin= 4 ErrMin= 6.72D-05 ErrMax= 6.72D-05 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-01 0.258D+00-0.646D+00 0.147D+01 Coeff: -0.804D-01 0.258D+00-0.646D+00 0.147D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=3.47D-04 DE=-7.97D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.432330433368406E-01 Delta-E= -0.000002189097 Rises=F Damp=F DIIS: error= 1.46D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.432330433368406E-01 IErMin= 5 ErrMin= 1.46D-05 ErrMax= 1.46D-05 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-01-0.513D-01 0.135D+00-0.458D+00 0.136D+01 Coeff: 0.159D-01-0.513D-01 0.135D+00-0.458D+00 0.136D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.13D-06 MaxDP=7.43D-05 DE=-2.19D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.432331567836854E-01 Delta-E= -0.000000113447 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.432331567836854E-01 IErMin= 6 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.695D-02-0.193D-01 0.890D-01-0.442D+00 0.137D+01 Coeff: -0.214D-02 0.695D-02-0.193D-01 0.890D-01-0.442D+00 0.137D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=3.09D-05 DE=-1.13D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.432331675596060E-01 Delta-E= -0.000000010776 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.432331675596060E-01 IErMin= 7 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-03 0.199D-02-0.483D-02 0.660D-02 0.540D-01-0.585D+00 Coeff-Com: 0.153D+01 Coeff: -0.625D-03 0.199D-02-0.483D-02 0.660D-02 0.540D-01-0.585D+00 Coeff: 0.153D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=2.07D-05 DE=-1.08D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.432331705331990E-01 Delta-E= -0.000000002974 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.432331705331990E-01 IErMin= 8 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 5.78D-11 BMatP= 2.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.597D-03-0.191D-02 0.483D-02-0.153D-01 0.487D-01-0.247D-02 Coeff-Com: -0.707D+00 0.167D+01 Coeff: 0.597D-03-0.191D-02 0.483D-02-0.153D-01 0.487D-01-0.247D-02 Coeff: -0.707D+00 0.167D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=1.44D-05 DE=-2.97D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.432331713840313E-01 Delta-E= -0.000000000851 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.432331713840313E-01 IErMin= 9 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 5.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-04 0.117D-03-0.331D-03 0.739D-03-0.965D-03 0.147D-01 Coeff-Com: 0.108D-01-0.414D+00 0.139D+01 Coeff: -0.354D-04 0.117D-03-0.331D-03 0.739D-03-0.965D-03 0.147D-01 Coeff: 0.108D-01-0.414D+00 0.139D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=5.12D-06 DE=-8.51D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.432331714920338E-01 Delta-E= -0.000000000108 Rises=F Damp=F DIIS: error= 7.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.432331714920338E-01 IErMin=10 ErrMin= 7.43D-08 ErrMax= 7.43D-08 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 1.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.529D-04-0.123D-03 0.470D-03-0.244D-02 0.514D-02 Coeff-Com: 0.168D-01-0.316D-01-0.246D+00 0.126D+01 Coeff: -0.171D-04 0.529D-04-0.123D-03 0.470D-03-0.244D-02 0.514D-02 Coeff: 0.168D-01-0.316D-01-0.246D+00 0.126D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=1.20D-06 DE=-1.08D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.432331715003329E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.27D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.432331715003329E-01 IErMin=11 ErrMin= 2.27D-08 ErrMax= 2.27D-08 EMaxC= 1.00D-01 BMatC= 8.83D-14 BMatP= 1.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-05 0.752D-05-0.193D-04 0.425D-04 0.258D-04-0.465D-03 Coeff-Com: -0.172D-02 0.932D-02 0.194D-01-0.302D+00 0.128D+01 Coeff: -0.231D-05 0.752D-05-0.193D-04 0.425D-04 0.258D-04-0.465D-03 Coeff: -0.172D-02 0.932D-02 0.194D-01-0.302D+00 0.128D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.37D-07 DE=-8.30D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.432331714991960E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.432331715003329E-01 IErMin=12 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 8.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-07 0.144D-06-0.540D-06 0.907D-05-0.113D-03 0.376D-03 Coeff-Com: 0.106D-02-0.501D-02-0.435D-02 0.945D-01-0.584D+00 0.150D+01 Coeff: -0.516D-07 0.144D-06-0.540D-06 0.907D-05-0.113D-03 0.376D-03 Coeff: 0.106D-02-0.501D-02-0.435D-02 0.945D-01-0.584D+00 0.150D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=6.84D-09 MaxDP=1.34D-07 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=6.84D-09 MaxDP=1.34D-07 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.432331714992E-01 A.U. after 13 cycles Convg = 0.6842D-08 -V/T = 0.9997 KE=-1.436611792905D+02 PE=-1.101068793009D+03 EE= 5.926404622976D+02 Leave Link 502 at Thu May 7 12:23:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:23:15 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:23:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:23:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 7.03661103D-02 9.14539689D-04-7.47310017D-02 Cartesian Forces: Max 0.019091316 RMS 0.005591517 Leave Link 716 at Thu May 7 12:23:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:23:16 2009, MaxMem= 157286400 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 203.2185924530 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:23:16 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.511D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:23:16 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:23:16 2009, MaxMem= 157286400 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= -231.084062673503 Leave Link 401 at Thu May 7 12:23:17 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:23:20 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001038 CU -0.000501 UV -0.000981 TOTAL -230.772621 ITN= 1 MaxIt= 64 E= -230.7701009792 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7731859266 DE=-3.08D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7737778480 DE=-5.92D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7739279767 DE=-1.50D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7739738542 DE=-4.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7739928363 DE=-1.90D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7739970503 DE=-4.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7739981481 DE=-1.10D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7739985571 DE=-4.09D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7739987376 DE=-1.80D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7739988279 DE=-9.03D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7739988772 DE=-4.93D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7739989053 DE=-2.81D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7739989216 DE=-1.63D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7739989313 DE=-9.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7739989370 ( 1) 0.9382731 ( 3)-0.1537806 ( 69)-0.1483065 ( 28) 0.1385735 ( 24)-0.1159469 ( 21)-0.1117975 ( 64)-0.1113967 ( 101)-0.0420496 ( 29)-0.0415681 ( 60)-0.0391730 ( 110) 0.0337318 ( 31)-0.0336144 ( 26) 0.0332835 ( 11)-0.0331580 ( 14)-0.0328625 ( 40)-0.0328050 ( 78)-0.0318030 ( 105) 0.0263669 ( 154)-0.0258770 ( 98) 0.0143480 ( 171) 0.0141892 ( 57)-0.0135412 ( 74)-0.0133516 ( 150)-0.0123861 ( 32) 0.0111274 ( 93)-0.0109236 ( 112) 0.0109098 ( 126) 0.0107245 ( 157) 0.0103498 ( 116) 0.0101574 ( 153) 0.0098147 ( 135) 0.0093124 ( 158) 0.0089335 ( 114) 0.0075408 ( 67) 0.0075110 ( 55) 0.0072154 ( 66)-0.0071300 ( 146) 0.0071110 ( 122)-0.0069902 ( 84)-0.0062403 ( 51) 0.0062073 ( 61)-0.0057817 ( 139)-0.0057603 ( 175)-0.0048756 ( 108) 0.0042164 ( 119) 0.0038929 ( 133) 0.0018024 ( 162) 0.0017833 ( 70)-0.0012520 ( 113)-0.0012137 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195874D+01 2 -0.627970D-06 0.189837D+01 3 -0.711078D-07 -0.114137D-06 0.189497D+01 4 -0.417507D-06 -0.163264D-05 0.194125D-06 0.106412D+00 5 -0.223441D-07 -0.233365D-06 -0.510865D-06 0.148716D-06 0.386014D-01 6 0.305004D-06 0.239214D-06 -0.274225D-06 -0.119175D-06 -0.824721D-06 6 6 0.102903D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:23:55 2009, MaxMem= 157286400 cpu: 30.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:23:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433374 TIMES. Leave Link 702 at Thu May 7 12:23:58 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875638 KCalc= 0 KAssym= 607121 1 0 176912 411624 46266 765 2 0 72416 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99168 175574 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:24:06 2009, MaxMem= 157286400 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.93870930D-02 1.05286379D-02-7.70367580D-02 Cartesian Forces: Max 0.015195813 RMS 0.002845097 Leave Link 716 at Thu May 7 12:24:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:24:07 2009, MaxMem= 157286400 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= 85.933664827 ECS= 2.333451118 EG= 0.202983693 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.470099638 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 119.7545214732 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:24:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:24:07 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:24:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:24:07 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.452898576239988E-01 DIIS: error= 5.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.452898576239988E-01 IErMin= 1 ErrMin= 5.66D-03 ErrMax= 5.66D-03 EMaxC= 1.00D-01 BMatC= 9.22D-04 BMatP= 9.22D-04 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.20D-03 MaxDP=1.54D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.412529078458590E-01 Delta-E= -0.004036949778 Rises=F Damp=F DIIS: error= 2.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.412529078458590E-01 IErMin= 2 ErrMin= 2.64D-03 ErrMax= 2.64D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 9.22D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-02 Coeff-Com: -0.730D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.711D+00 0.171D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.86D-03 MaxDP=1.26D-02 DE=-4.04D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.400390068434433E-01 Delta-E= -0.001213901002 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.400390068434433E-01 IErMin= 3 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 4.76D-06 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: 0.265D+00-0.737D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.264D+00-0.735D+00 0.147D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.36D-04 MaxDP=1.92D-03 DE=-1.21D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.400066329709574E-01 Delta-E= -0.000032373872 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.400066329709574E-01 IErMin= 4 ErrMin= 3.95D-05 ErrMax= 3.95D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 4.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.299D+00-0.661D+00 0.147D+01 Coeff: -0.106D+00 0.299D+00-0.661D+00 0.147D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.97D-05 MaxDP=1.91D-04 DE=-3.24D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.400060475858197E-01 Delta-E= -0.000000585385 Rises=F Damp=F DIIS: error= 7.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.400060475858197E-01 IErMin= 5 ErrMin= 7.05D-06 ErrMax= 7.05D-06 EMaxC= 1.00D-01 BMatC= 4.08D-09 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.688D-01 0.154D+00-0.449D+00 0.134D+01 Coeff: 0.243D-01-0.688D-01 0.154D+00-0.449D+00 0.134D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=9.07D-06 MaxDP=5.45D-05 DE=-5.85D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.400060165816001E-01 Delta-E= -0.000000031004 Rises=F Damp=F DIIS: error= 3.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.400060165816001E-01 IErMin= 6 ErrMin= 3.25D-06 ErrMax= 3.25D-06 EMaxC= 1.00D-01 BMatC= 5.51D-10 BMatP= 4.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-02 0.146D-01-0.334D-01 0.122D+00-0.599D+00 0.150D+01 Coeff: -0.514D-02 0.146D-01-0.334D-01 0.122D+00-0.599D+00 0.150D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=3.05D-05 DE=-3.10D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.400060099947552E-01 Delta-E= -0.000000006587 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.400060099947552E-01 IErMin= 7 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 5.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-03 0.229D-02-0.446D-02-0.656D-02 0.205D+00-0.117D+01 Coeff-Com: 0.198D+01 Coeff: -0.822D-03 0.229D-02-0.446D-02-0.656D-02 0.205D+00-0.117D+01 Coeff: 0.198D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=2.53D-05 DE=-6.59D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.400060077415958E-01 Delta-E= -0.000000002253 Rises=F Damp=F DIIS: error= 5.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.400060077415958E-01 IErMin= 8 ErrMin= 5.16D-07 ErrMax= 5.16D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-03-0.255D-02 0.545D-02-0.882D-02-0.365D-01 0.418D+00 Coeff-Com: -0.104D+01 0.167D+01 Coeff: 0.904D-03-0.255D-02 0.545D-02-0.882D-02-0.365D-01 0.418D+00 Coeff: -0.104D+01 0.167D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=7.70D-06 DE=-2.25D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.400060075494082E-01 Delta-E= -0.000000000192 Rises=F Damp=F DIIS: error= 8.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.400060075494082E-01 IErMin= 9 ErrMin= 8.81D-08 ErrMax= 8.81D-08 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.689D-03-0.150D-02 0.260D-02 0.745D-02-0.104D+00 Coeff-Com: 0.288D+00-0.637D+00 0.144D+01 Coeff: -0.244D-03 0.689D-03-0.150D-02 0.260D-02 0.745D-02-0.104D+00 Coeff: 0.288D+00-0.637D+00 0.144D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.18D-06 DE=-1.92D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.400060075431696E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.400060075431696E-01 IErMin=10 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 3.55D-14 BMatP= 7.52D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.807D-04-0.229D-03 0.506D-03-0.915D-03-0.211D-02 0.327D-01 Coeff-Com: -0.913D-01 0.207D+00-0.577D+00 0.143D+01 Coeff: 0.807D-04-0.229D-03 0.506D-03-0.915D-03-0.211D-02 0.327D-01 Coeff: -0.913D-01 0.207D+00-0.577D+00 0.143D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=1.64D-07 DE=-6.24D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.400060075429991E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.35D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.400060075429991E-01 IErMin=11 ErrMin= 5.35D-09 ErrMax= 5.35D-09 EMaxC= 1.00D-01 BMatC= 2.12D-15 BMatP= 3.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-04 0.814D-04-0.181D-03 0.329D-03 0.742D-03-0.117D-01 Coeff-Com: 0.331D-01-0.765D-01 0.217D+00-0.683D+00 0.152D+01 Coeff: -0.286D-04 0.814D-04-0.181D-03 0.329D-03 0.742D-03-0.117D-01 Coeff: 0.331D-01-0.765D-01 0.217D+00-0.683D+00 0.152D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=7.37D-09 MaxDP=3.71D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=7.37D-09 MaxDP=3.71D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.400060075430E-01 A.U. after 12 cycles Convg = 0.7371D-08 -V/T = 1.0008 KE=-4.958775750110D+01 PE=-1.690158113545D+02 EE= 9.888905338999D+01 Leave Link 502 at Thu May 7 12:24:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:24:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:24:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:24:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.83112277D-02 1.30571791D-02-8.75676487D-02 Cartesian Forces: Max 0.028535146 RMS 0.007306065 Leave Link 716 at Thu May 7 12:24:08 2009, MaxMem= 157286400 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: 0.040006007543 ONIOM: gridpoint 2 method: high system: model energy: -230.773998936990 ONIOM: gridpoint 3 method: low system: real energy: -0.043233171499 ONIOM: extrapolated energy = -230.857238116032 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 6.14419756D-02-1.61400153D-03-6.42001110D-02 ONIOM: Dipole moment (Debye): X= 0.1562 Y= -0.0041 Z= -0.1632 Tot= 0.2259 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:24:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 6.14419756D-02-1.61400153D-03-6.42001110D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003818115 -0.000557949 -0.001073981 2 1 -0.000205606 0.001593984 0.000351760 3 1 0.000120583 -0.000552614 -0.000427923 4 6 0.000758823 -0.000363997 -0.001967202 5 1 -0.000344853 -0.000135294 -0.000057144 6 1 0.001208187 0.001334667 0.000853686 7 6 -0.001302877 -0.002893517 -0.001667578 8 1 -0.001024036 0.000612735 -0.002122205 9 1 0.000077394 0.000299100 0.002035642 10 6 0.002469845 0.000772399 -0.000540963 11 1 0.002299559 -0.001112484 -0.001773113 12 1 0.000296264 0.000468968 0.000008475 13 6 -0.003410276 -0.000165521 0.003517755 14 1 -0.000193686 0.000769889 -0.001527180 15 1 -0.000960451 0.002425479 0.000718634 16 6 0.000702938 0.002122120 -0.002542648 17 1 -0.000811549 0.000185384 -0.000120101 18 1 -0.000230420 0.001524171 0.000184695 19 6 0.002620269 -0.005543519 0.002724472 20 1 0.001242138 -0.001764845 0.001675231 21 1 -0.000594926 -0.000245618 0.001293201 22 6 -0.004690473 -0.001450387 0.004121881 23 1 -0.001980802 0.000446723 0.001986325 24 1 0.000136316 0.000556313 0.000506966 25 6 0.000771945 -0.000621771 -0.005376672 26 1 0.000918448 0.002515608 0.001244239 27 1 -0.000041278 0.000330016 -0.001481329 28 6 0.001648133 0.002554366 -0.002132361 29 1 -0.000159343 0.000302121 -0.000761348 30 1 -0.000287502 -0.002497493 -0.000655500 31 6 0.000909046 0.002046982 -0.000611901 32 6 0.001236798 -0.000143401 -0.001280089 33 6 0.000931734 -0.000994749 0.000236829 34 6 0.000946628 -0.001478543 0.001542909 35 1 -0.001474507 -0.000330307 -0.000072304 36 6 0.000316422 -0.001167195 -0.000256607 37 1 -0.000158836 -0.000323142 0.000098136 38 6 0.002432727 0.001302091 0.002894417 39 1 0.000075131 0.000236767 0.000421043 40 1 -0.000429793 -0.000057537 0.000031858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543519 RMS 0.001632028 Leave Link 716 at Thu May 7 12:24:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009628202 RMS 0.001365335 Search for a local minimum. Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13653D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.12D-03 DEPred=-2.25D-03 R= 5.00D-01 SS= 1.41D+00 RLast= 4.57D-01 DXNew= 5.0454D+00 1.3702D+00 Trust test= 5.00D-01 RLast= 4.57D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00166 0.00277 0.00348 0.00517 Eigenvalues --- 0.00651 0.00985 0.01092 0.01628 0.01689 Eigenvalues --- 0.01786 0.01884 0.01980 0.02156 0.02269 Eigenvalues --- 0.02348 0.02437 0.02706 0.03163 0.03433 Eigenvalues --- 0.03512 0.03631 0.04009 0.04270 0.04480 Eigenvalues --- 0.04539 0.04607 0.04740 0.04777 0.04860 Eigenvalues --- 0.04933 0.05067 0.05186 0.05340 0.05953 Eigenvalues --- 0.06150 0.06418 0.07961 0.08096 0.08266 Eigenvalues --- 0.08328 0.08441 0.08553 0.08595 0.08724 Eigenvalues --- 0.08851 0.09221 0.09236 0.09422 0.09821 Eigenvalues --- 0.12116 0.12240 0.12379 0.12592 0.12715 Eigenvalues --- 0.12883 0.13794 0.14267 0.15954 0.15987 Eigenvalues --- 0.15999 0.16176 0.16459 0.20444 0.20933 Eigenvalues --- 0.21876 0.22124 0.22539 0.22977 0.23271 Eigenvalues --- 0.24048 0.24745 0.25598 0.26634 0.27640 Eigenvalues --- 0.28091 0.28477 0.29622 0.29990 0.31831 Eigenvalues --- 0.33542 0.36090 0.36732 0.36814 0.37013 Eigenvalues --- 0.37133 0.37171 0.37190 0.37218 0.37219 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37238 0.37259 0.37272 Eigenvalues --- 0.37314 0.37349 0.37726 0.38152 0.39704 Eigenvalues --- 0.40059 0.40869 0.44004 0.46081 0.46821 Eigenvalues --- 0.48507 0.49625 0.53676 0.580771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.39473529D-03 EMin= 1.06369576D-03 Quartic linear search produced a step of -0.27958. Iteration 1 RMS(Cart)= 0.04559305 RMS(Int)= 0.00101656 Iteration 2 RMS(Cart)= 0.00173360 RMS(Int)= 0.00018200 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00018199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12936 -0.00160 -0.00198 -0.00152 -0.00349 2.12587 R2 2.12608 -0.00045 -0.00140 -0.00048 -0.00188 2.12420 R3 2.87711 0.00189 0.00261 -0.00067 0.00209 2.87920 R4 2.77674 0.00466 0.00352 0.00375 0.00743 2.78417 R5 2.12105 -0.00003 -0.00004 -0.00101 -0.00105 2.12000 R6 2.12556 -0.00187 -0.00093 -0.00371 -0.00464 2.12092 R7 2.87559 -0.00111 0.00054 -0.00546 -0.00493 2.87066 R8 2.12788 -0.00222 -0.00245 -0.00259 -0.00504 2.12283 R9 2.12609 -0.00197 -0.00042 -0.00444 -0.00486 2.12123 R10 2.86312 0.00161 0.00098 0.00251 0.00348 2.86659 R11 2.12917 -0.00258 -0.00099 -0.00525 -0.00625 2.12292 R12 2.12121 0.00011 -0.00015 -0.00048 -0.00063 2.12058 R13 2.87948 -0.00467 -0.00230 -0.00663 -0.00897 2.87050 R14 2.11631 0.00153 -0.00106 0.00348 0.00242 2.11873 R15 2.12741 -0.00269 -0.00195 -0.00446 -0.00641 2.12100 R16 2.87573 0.00028 -0.00220 -0.00011 -0.00249 2.87324 R17 2.12244 -0.00044 -0.00026 -0.00149 -0.00174 2.12070 R18 2.11956 0.00092 -0.00059 0.00213 0.00154 2.12110 R19 2.85261 0.00604 0.00125 0.01008 0.01122 2.86383 R20 2.12282 0.00059 -0.00119 0.00242 0.00124 2.12406 R21 2.12477 -0.00110 -0.00209 -0.00110 -0.00319 2.12158 R22 2.87666 -0.00321 -0.00055 -0.00279 -0.00352 2.87314 R23 2.12822 -0.00250 -0.00228 -0.00387 -0.00615 2.12207 R24 2.11769 0.00065 -0.00064 0.00063 -0.00002 2.11768 R25 2.88405 -0.00963 -0.00721 -0.00948 -0.01683 2.86721 R26 2.12899 -0.00288 -0.00269 -0.00313 -0.00582 2.12317 R27 2.12478 -0.00089 -0.00107 -0.00146 -0.00253 2.12226 R28 2.88196 -0.00374 -0.00530 -0.00373 -0.00909 2.87287 R29 2.12823 -0.00082 -0.00174 -0.00064 -0.00238 2.12586 R30 2.13047 -0.00259 -0.00210 -0.00432 -0.00642 2.12405 R31 2.78575 -0.00089 -0.00006 -0.00836 -0.00829 2.77746 R32 2.64882 0.00131 -0.00056 0.00098 0.00045 2.64927 R33 2.65386 -0.00174 -0.00025 -0.00389 -0.00410 2.64976 R34 2.63338 0.00015 -0.00039 0.00089 0.00059 2.63397 R35 2.03493 -0.00065 -0.00032 -0.00077 -0.00109 2.03384 R36 2.63513 -0.00062 -0.00039 -0.00120 -0.00153 2.63360 R37 2.03399 -0.00031 -0.00009 -0.00068 -0.00077 2.03322 R38 2.64806 0.00181 0.00151 0.00167 0.00323 2.65129 R39 2.03434 -0.00036 -0.00034 -0.00048 -0.00082 2.03352 R40 2.65407 -0.00167 -0.00142 -0.00212 -0.00351 2.65056 R41 2.03287 0.00020 0.00001 0.00039 0.00041 2.03327 A1 1.86802 -0.00040 -0.00091 -0.00326 -0.00417 1.86385 A2 1.89856 0.00050 0.00171 0.00030 0.00203 1.90059 A3 1.91924 0.00043 -0.00124 0.00228 0.00101 1.92025 A4 1.89661 0.00005 -0.00036 -0.00215 -0.00256 1.89405 A5 1.91708 0.00049 0.00383 -0.00394 -0.00011 1.91697 A6 1.96177 -0.00105 -0.00293 0.00629 0.00338 1.96515 A7 1.89859 -0.00056 0.00047 -0.00231 -0.00189 1.89671 A8 1.88147 0.00088 -0.00151 0.00434 0.00287 1.88434 A9 1.98799 -0.00009 0.00339 0.00044 0.00379 1.99178 A10 1.86811 -0.00022 0.00071 -0.00601 -0.00530 1.86281 A11 1.91131 0.00039 -0.00171 0.00285 0.00116 1.91248 A12 1.91245 -0.00041 -0.00147 0.00022 -0.00124 1.91121 A13 1.92600 0.00031 -0.00106 0.00301 0.00194 1.92794 A14 1.90873 0.00074 -0.00079 0.00363 0.00296 1.91169 A15 1.95508 -0.00168 0.00058 -0.00293 -0.00248 1.95259 A16 1.86861 -0.00070 -0.00181 -0.00370 -0.00554 1.86307 A17 1.90431 0.00040 0.00439 -0.00326 0.00113 1.90543 A18 1.89891 0.00099 -0.00145 0.00322 0.00185 1.90076 A19 1.90150 0.00034 0.00955 -0.00535 0.00402 1.90552 A20 1.89347 -0.00050 0.00090 0.00232 0.00335 1.89682 A21 1.96316 0.00215 0.00337 -0.00457 -0.00125 1.96191 A22 1.86023 0.00052 -0.00046 -0.00091 -0.00122 1.85901 A23 1.93730 -0.00241 -0.01288 0.00397 -0.00892 1.92838 A24 1.90486 -0.00015 -0.00062 0.00473 0.00424 1.90909 A25 1.89584 -0.00080 -0.00108 0.00053 -0.00028 1.89556 A26 1.91547 -0.00034 -0.00226 -0.00069 -0.00265 1.91281 A27 1.97951 0.00087 -0.00348 0.00610 0.00165 1.98115 A28 1.86342 0.00005 0.00270 -0.00502 -0.00245 1.86097 A29 1.88626 0.00011 0.00328 -0.00098 0.00272 1.88898 A30 1.91938 0.00007 0.00121 -0.00060 0.00083 1.92021 A31 1.90703 -0.00148 -0.00355 0.00243 -0.00080 1.90623 A32 1.92904 -0.00110 0.00191 -0.00452 -0.00269 1.92634 A33 1.95704 0.00355 0.00112 0.00725 0.00788 1.96492 A34 1.87340 0.00014 0.00054 -0.00888 -0.00843 1.86498 A35 1.90167 -0.00085 -0.00013 0.00357 0.00358 1.90525 A36 1.89359 -0.00041 0.00008 -0.00049 -0.00025 1.89334 A37 1.87646 0.00370 0.01164 0.00095 0.01248 1.88894 A38 1.90341 0.00068 -0.00094 0.00687 0.00589 1.90930 A39 1.97481 -0.00361 -0.00428 -0.01276 -0.01680 1.95801 A40 1.87191 -0.00086 -0.00213 -0.00274 -0.00484 1.86707 A41 1.93319 -0.00082 -0.00452 0.00543 0.00064 1.93383 A42 1.90111 0.00105 0.00033 0.00273 0.00326 1.90437 A43 1.88726 0.00097 0.00187 0.00553 0.00807 1.89533 A44 1.91654 0.00087 0.00909 -0.00239 0.00690 1.92344 A45 1.99493 -0.00124 -0.01354 -0.00150 -0.01618 1.97875 A46 1.86899 -0.00030 0.00068 -0.00443 -0.00390 1.86509 A47 1.89111 -0.00114 -0.00279 0.00084 -0.00145 1.88965 A48 1.90080 0.00085 0.00503 0.00175 0.00701 1.90780 A49 1.89547 0.00104 -0.00030 0.01170 0.01137 1.90684 A50 1.89210 0.00017 -0.00023 0.00298 0.00296 1.89506 A51 2.02423 -0.00317 -0.01019 -0.01085 -0.02160 2.00262 A52 1.87419 -0.00058 -0.00094 0.00065 -0.00033 1.87386 A53 1.90465 0.00135 0.00846 -0.00551 0.00308 1.90773 A54 1.86780 0.00131 0.00360 0.00160 0.00556 1.87336 A55 1.88662 -0.00080 0.00333 -0.00074 0.00277 1.88938 A56 1.90436 -0.00067 0.00015 0.00083 0.00122 1.90559 A57 1.96579 0.00262 -0.00457 0.00212 -0.00321 1.96259 A58 1.86659 0.00041 0.00007 0.00082 0.00081 1.86740 A59 1.90857 -0.00046 0.00074 0.00301 0.00406 1.91263 A60 1.92881 -0.00120 0.00056 -0.00599 -0.00530 1.92352 A61 2.09192 0.00272 0.00376 -0.00084 0.00301 2.09493 A62 2.10684 -0.00225 -0.00337 -0.00012 -0.00349 2.10335 A63 2.08157 -0.00043 0.00018 0.00116 0.00131 2.08288 A64 2.09976 -0.00015 -0.00053 -0.00037 -0.00092 2.09884 A65 2.08426 0.00125 0.00281 0.00106 0.00384 2.08810 A66 2.09662 -0.00106 -0.00187 0.00017 -0.00175 2.09487 A67 2.09882 0.00072 0.00016 0.00003 0.00024 2.09906 A68 2.09448 -0.00039 0.00035 -0.00053 -0.00022 2.09427 A69 2.08857 -0.00032 -0.00057 0.00086 0.00025 2.08882 A70 2.10108 -0.00026 -0.00033 -0.00071 -0.00099 2.10008 A71 2.08887 -0.00006 0.00019 -0.00095 -0.00079 2.08808 A72 2.09228 0.00033 0.00011 0.00160 0.00169 2.09397 A73 2.09890 0.00064 -0.00045 0.00159 0.00117 2.10007 A74 2.09029 -0.00004 0.00126 -0.00043 0.00080 2.09108 A75 2.09198 -0.00059 -0.00072 -0.00084 -0.00159 2.09039 A76 2.08817 0.00302 0.00235 0.00624 0.00866 2.09683 A77 2.10960 -0.00251 -0.00298 -0.00459 -0.00756 2.10204 A78 2.08139 -0.00052 0.00014 -0.00066 -0.00057 2.08082 D1 2.70280 -0.00009 -0.00282 0.01062 0.00781 2.71061 D2 0.68288 -0.00001 -0.00309 0.01660 0.01350 0.69639 D3 -1.44322 -0.00006 -0.00233 0.01290 0.01051 -1.43271 D4 0.67485 0.00009 -0.00246 0.01550 0.01305 0.68791 D5 -1.34506 0.00017 -0.00273 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0.04294 D24 2.15338 0.00028 -0.00002 -0.00117 -0.00109 2.15229 D25 0.79545 0.00000 0.01042 -0.02217 -0.01183 0.78363 D26 -1.22312 -0.00053 0.00518 -0.01947 -0.01438 -1.23750 D27 2.95115 -0.00136 0.00316 -0.02408 -0.02120 2.92995 D28 -1.34236 0.00045 0.00826 -0.02174 -0.01341 -1.35577 D29 2.92225 -0.00008 0.00302 -0.01905 -0.01596 2.90628 D30 0.81333 -0.00091 0.00100 -0.02366 -0.02279 0.79055 D31 2.90777 0.00052 0.00882 -0.01731 -0.00846 2.89931 D32 0.88919 -0.00001 0.00358 -0.01462 -0.01101 0.87818 D33 -1.21973 -0.00085 0.00155 -0.01922 -0.01783 -1.23755 D34 2.35863 -0.00027 0.01324 -0.06158 -0.04811 2.31052 D35 0.32732 0.00032 0.01186 -0.05548 -0.04355 0.28377 D36 -1.82699 -0.00014 0.01442 -0.05854 -0.04381 -1.87080 D37 -1.78894 -0.00006 0.01848 -0.06889 -0.05028 -1.83923 D38 2.46293 0.00053 0.01711 -0.06278 -0.04573 2.41721 D39 0.30862 0.00008 0.01966 -0.06585 -0.04598 0.26264 D40 0.25627 -0.00092 0.01032 -0.06479 -0.05444 0.20183 D41 -1.77504 -0.00033 0.00895 -0.05869 -0.04988 -1.82492 D42 2.35383 -0.00078 0.01150 -0.06175 -0.05014 2.30369 D43 -2.31837 0.00081 -0.00335 0.00808 0.00466 -2.31371 D44 -0.26061 -0.00056 -0.00374 -0.00396 -0.00767 -0.26828 D45 1.85460 0.00058 -0.00150 -0.00280 -0.00449 1.85011 D46 -0.21537 0.00043 -0.00466 0.01194 0.00725 -0.20813 D47 1.84238 -0.00095 -0.00504 -0.00011 -0.00509 1.83730 D48 -2.32559 0.00019 -0.00281 0.00106 -0.00190 -2.32750 D49 1.81265 0.00059 0.00115 0.00506 0.00631 1.81896 D50 -2.41278 -0.00079 0.00077 -0.00699 -0.00603 -2.41880 D51 -0.29757 0.00035 0.00301 -0.00582 -0.00284 -0.30041 D52 -1.09903 -0.00097 -0.01817 0.05503 0.03714 -1.06189 D53 0.92519 0.00037 -0.01481 0.05588 0.04134 0.96653 D54 3.04387 -0.00021 -0.01785 0.05576 0.03848 3.08235 D55 3.07084 -0.00082 -0.01435 0.04485 0.03052 3.10136 D56 -1.18812 0.00051 -0.01099 0.04570 0.03472 -1.15340 D57 0.93056 -0.00007 -0.01402 0.04558 0.03187 0.96242 D58 1.03646 -0.00031 -0.01496 0.05374 0.03873 1.07519 D59 3.06068 0.00102 -0.01160 0.05458 0.04293 3.10361 D60 -1.10383 0.00044 -0.01463 0.05446 0.04008 -1.06375 D61 -1.90106 0.00059 -0.01768 0.11316 0.09529 -1.80577 D62 0.13263 0.00126 -0.01058 0.10970 0.09907 0.23170 D63 2.27453 0.00214 -0.00703 0.10909 0.10187 2.37640 D64 2.27369 -0.00108 -0.02643 0.11689 0.09042 2.36411 D65 -1.97580 -0.00042 -0.01934 0.11343 0.09420 -1.88160 D66 0.16610 0.00047 -0.01579 0.11282 0.09700 0.26310 D67 0.21891 -0.00020 -0.02144 0.11540 0.09397 0.31288 D68 2.25261 0.00047 -0.01434 0.11193 0.09775 2.35036 D69 -1.88868 0.00136 -0.01079 0.11132 0.10055 -1.78813 D70 0.73706 -0.00066 -0.00277 -0.06046 -0.06322 0.67385 D71 2.76820 -0.00070 -0.00417 -0.05178 -0.05577 2.71243 D72 -1.41446 -0.00100 -0.00638 -0.05471 -0.06073 -1.47518 D73 -1.36840 -0.00027 0.00514 -0.06714 -0.06199 -1.43039 D74 0.66274 -0.00031 0.00374 -0.05846 -0.05454 0.60820 D75 2.76327 -0.00061 0.00153 -0.06139 -0.05950 2.70377 D76 2.88748 0.00025 0.00317 -0.06329 -0.06034 2.82714 D77 -1.36456 0.00021 0.00177 -0.05461 -0.05289 -1.41746 D78 0.73597 -0.00009 -0.00044 -0.05754 -0.05785 0.67812 D79 -2.91097 0.00031 0.02539 -0.04309 -0.01792 -2.92889 D80 -0.88704 0.00000 0.02739 -0.04208 -0.01479 -0.90183 D81 1.26165 -0.00023 0.02511 -0.04771 -0.02287 1.23878 D82 1.22550 0.00015 0.02659 -0.04629 -0.01976 1.20575 D83 -3.03375 -0.00016 0.02859 -0.04528 -0.01663 -3.05038 D84 -0.88506 -0.00039 0.02631 -0.05091 -0.02471 -0.90977 D85 -0.79738 -0.00056 0.02119 -0.04511 -0.02395 -0.82133 D86 1.22655 -0.00086 0.02319 -0.04410 -0.02082 1.20573 D87 -2.90795 -0.00109 0.02092 -0.04973 -0.02890 -2.93685 D88 1.00909 0.00021 -0.00169 0.05442 0.05264 1.06173 D89 -2.05066 -0.00038 -0.01205 0.05160 0.03960 -2.01107 D90 -1.08888 -0.00017 -0.00342 0.05190 0.04844 -1.04044 D91 2.13456 -0.00075 -0.01378 0.04908 0.03539 2.16995 D92 -3.13912 0.00031 -0.00429 0.05262 0.04814 -3.09098 D93 0.08432 -0.00027 -0.01465 0.04980 0.03510 0.11941 D94 -2.97377 -0.00075 -0.00516 -0.01828 -0.02320 -2.99698 D95 0.09130 -0.00008 0.00216 -0.00534 -0.00303 0.08827 D96 0.08717 -0.00027 0.00496 -0.01556 -0.01054 0.07663 D97 -3.13095 0.00041 0.01229 -0.00262 0.00964 -3.12131 D98 2.99081 0.00083 0.00288 0.01238 0.01514 3.00595 D99 -0.09554 0.00044 0.00411 0.00493 0.00898 -0.08656 D100 -0.06942 0.00010 -0.00751 0.00967 0.00210 -0.06732 D101 3.12742 -0.00029 -0.00629 0.00222 -0.00406 3.12336 D102 -0.02315 0.00028 0.00220 0.01206 0.01425 -0.00890 D103 3.07148 0.00032 0.00152 0.01050 0.01197 3.08346 D104 -3.08768 -0.00050 -0.00531 -0.00102 -0.00625 -3.09392 D105 0.00696 -0.00046 -0.00599 -0.00258 -0.00853 -0.00157 D106 -0.01227 -0.00003 0.00281 -0.00032 0.00250 -0.00977 D107 -3.08556 -0.00021 0.00141 -0.00560 -0.00413 -3.08969 D108 3.07425 0.00035 0.00162 0.00706 0.00863 3.08288 D109 0.00097 0.00017 0.00022 0.00178 0.00200 0.00296 D110 2.98737 -0.00039 -0.01229 0.00913 -0.00317 2.98420 D111 -0.05872 -0.00016 -0.00688 -0.00239 -0.00933 -0.06805 D112 -0.10718 -0.00042 -0.01160 0.01076 -0.00081 -0.10799 D113 3.12992 -0.00019 -0.00620 -0.00076 -0.00698 3.12294 D114 -2.96855 -0.00001 0.00946 -0.01565 -0.00606 -2.97461 D115 0.07634 0.00007 0.00436 -0.00338 0.00104 0.07737 D116 0.10468 0.00019 0.01094 -0.01035 0.00066 0.10534 D117 -3.13363 0.00027 0.00583 0.00193 0.00776 -3.12587 Item Value Threshold Converged? Maximum Force 0.009628 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.312149 0.001800 NO RMS Displacement 0.045558 0.001200 NO Predicted change in Energy=-1.115338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:24:08 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.417515 1.492548 1.772551 2 1 0 -0.564230 0.392694 1.587254 3 1 0 -1.382045 1.881484 2.199115 4 6 0 -0.162156 2.187505 0.440935 5 1 0 -0.460502 3.264863 0.535013 6 1 0 -0.842940 1.729392 -0.324780 7 6 0 1.275841 2.097731 -0.040450 8 1 0 1.874085 1.426115 0.632575 9 1 0 1.301050 1.636123 -1.063338 10 6 0 1.938072 3.461180 -0.100060 11 1 0 1.695983 4.030361 0.837736 12 1 0 1.490327 4.041361 -0.949864 13 6 0 3.442018 3.366608 -0.291320 14 1 0 3.743868 4.072740 -1.108214 15 1 0 3.712784 2.335353 -0.641948 16 6 0 4.235493 3.716863 0.957476 17 1 0 5.058324 4.429503 0.684557 18 1 0 3.581003 4.244780 1.700987 19 6 0 4.835670 2.496860 1.626833 20 1 0 3.996231 1.814200 1.931299 21 1 0 5.462427 1.934631 0.884197 22 6 0 5.694760 2.864362 2.826219 23 1 0 6.775208 2.781304 2.531683 24 1 0 5.518062 3.932304 3.116189 25 6 0 5.460173 1.972044 4.030722 26 1 0 5.310171 0.913843 3.684267 27 1 0 6.381863 1.987231 4.672202 28 6 0 4.289901 2.383873 4.909383 29 1 0 4.349141 1.802306 5.870525 30 1 0 4.393013 3.470858 5.176231 31 6 0 2.991459 2.140144 4.265278 32 6 0 2.622183 0.837535 3.901604 33 6 0 2.148657 3.210865 3.934542 34 6 0 1.475856 0.619526 3.139251 35 1 0 3.256237 0.010159 4.169493 36 6 0 0.996579 2.991375 3.181695 37 1 0 2.413553 4.212914 4.223269 38 6 0 0.675766 1.699987 2.738151 39 1 0 1.230808 -0.378535 2.820182 40 1 0 0.380567 3.824393 2.891344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124962 0.000000 3 H 1.124076 1.805461 0.000000 4 C 1.523606 2.167270 2.161706 0.000000 5 H 2.162048 3.060608 2.352066 1.121856 0.000000 6 H 2.153110 2.349535 2.585307 1.122344 1.800882 7 C 2.553561 2.990390 3.482352 1.519088 2.169849 8 H 2.560349 2.815094 3.641949 2.182365 2.973350 9 H 3.319088 3.471458 4.231170 2.169754 2.882809 10 C 3.595966 4.303969 4.336452 2.515130 2.488978 11 H 3.432382 4.347753 3.993154 2.646931 2.308258 12 H 4.189016 4.896013 4.778249 2.846367 2.571681 13 C 4.761056 5.331344 5.628450 3.862195 3.990343 14 H 5.680959 6.274392 6.481898 4.605539 4.585802 15 H 4.857931 5.199627 5.851062 4.026122 4.434585 16 C 5.221341 5.872313 6.038792 4.684556 4.736575 17 H 6.308268 6.980244 7.089756 5.686767 5.642357 18 H 4.854693 5.659899 5.519524 4.453240 4.318969 19 C 5.350310 5.795516 6.274247 5.145903 5.461807 20 H 4.428296 4.789244 5.385360 4.433139 4.890450 21 H 5.963080 6.260388 6.969837 5.647686 6.080504 22 C 6.352322 6.842452 7.172202 6.360124 6.580067 23 H 7.346593 7.775909 8.213467 7.269858 7.521703 24 H 6.556588 7.201442 7.256608 6.516608 6.546081 25 C 6.314781 6.690166 7.083709 6.674097 6.996124 26 H 6.065966 6.259206 6.922988 6.487510 6.981817 27 H 7.408388 7.765801 8.148963 7.795377 8.097322 28 C 5.726599 6.209986 6.306260 6.310816 6.517483 29 H 6.293675 6.668931 6.806763 7.069698 7.330718 30 H 6.216102 6.850556 6.688843 6.694743 6.718627 31 C 4.272490 4.782084 4.843911 4.957129 5.205373 32 C 3.768511 3.963248 4.474611 4.642327 5.169991 33 C 3.769888 4.561974 4.152688 4.311891 4.285723 34 C 2.492967 2.573344 3.262513 3.524564 4.186806 35 H 4.630254 4.627122 5.375677 5.507122 6.133245 36 C 2.496364 3.425130 2.802709 3.082311 3.033613 37 H 4.628321 5.514513 4.892783 5.004259 4.770977 38 C 1.473321 2.138029 2.134968 2.493389 2.931511 39 H 2.704708 2.310210 3.510044 3.766394 4.621350 40 H 2.706683 3.790758 2.713094 2.996406 2.563740 6 7 8 9 10 6 H 0.000000 7 C 2.169275 0.000000 8 H 2.896676 1.123355 0.000000 9 H 2.269551 1.122505 1.802385 0.000000 10 C 3.283842 1.516936 2.163871 2.159753 0.000000 11 H 3.618291 2.163975 2.618379 3.082601 1.123403 12 H 3.343661 2.156556 3.080729 2.415341 1.122164 13 C 4.587207 2.522956 2.660359 2.859080 1.519006 14 H 5.209976 3.336455 3.678458 3.450576 2.156682 15 H 4.606779 2.521300 2.414941 2.546165 2.170423 16 C 5.602205 3.518093 3.305954 4.126030 2.542026 17 H 6.567670 4.502219 4.377491 4.997521 3.359948 18 H 5.477425 3.599471 3.464094 4.432242 2.560668 19 C 6.053463 3.951141 3.302428 4.524536 3.508297 20 H 5.339912 3.371751 2.518095 4.032811 3.327909 21 H 6.423504 4.290580 3.632919 4.604244 3.964870 22 C 7.345644 5.322815 4.634457 5.995158 4.799167 23 H 8.203784 6.109515 5.428089 6.648460 5.548530 24 H 7.560122 5.597005 5.072267 6.365853 4.835550 25 C 7.665410 5.839424 4.970460 6.584876 5.629039 26 H 7.389071 5.617021 4.624061 6.255757 5.672840 27 H 8.788293 6.949299 6.078939 7.670356 6.685378 28 C 7.360086 5.802352 5.004454 6.720547 5.637926 29 H 8.083615 6.668739 5.805476 7.576076 6.649286 30 H 7.791600 6.230249 5.583081 7.201299 5.819457 31 C 5.994996 4.635131 3.867156 5.612991 4.680911 32 C 5.537582 4.352071 3.404796 5.199403 4.833719 33 C 5.411676 4.219175 3.763471 5.308206 4.047840 34 C 4.313714 3.512207 2.663193 4.327329 4.333794 35 H 6.321195 5.099367 4.052785 5.817992 5.645900 36 C 4.155936 3.355415 3.117382 4.466511 3.446308 37 H 6.120243 4.893637 4.577156 5.985460 4.413882 38 C 3.418900 2.870351 2.438119 3.853099 3.570806 39 H 4.316778 3.783799 2.907953 4.375558 4.875596 40 H 4.028579 3.518280 3.617232 4.612518 3.392085 11 12 13 14 15 11 H 0.000000 12 H 1.799425 0.000000 13 C 2.182653 2.167503 0.000000 14 H 2.825305 2.259315 1.121183 0.000000 15 H 3.021590 2.818615 1.122383 1.799134 0.000000 16 C 2.561587 3.358448 1.520451 2.153002 2.177143 17 H 3.389413 3.943677 2.166685 2.251466 2.820560 18 H 2.084341 3.382206 2.181694 2.819172 3.025331 19 C 3.582169 4.496239 2.525478 3.340047 2.536598 20 H 3.376150 4.420509 2.767157 3.795172 2.640747 21 H 4.310493 4.855890 2.741250 3.390377 2.356045 22 C 4.615608 5.772468 3.878936 4.554769 4.029425 23 H 5.498011 6.452819 4.407049 4.909753 4.432747 24 H 4.450759 5.724275 4.030023 4.584001 4.464625 25 C 5.347986 6.696863 4.969688 5.810963 5.001921 26 H 5.556778 6.771097 5.031038 5.949774 4.825814 27 H 6.390225 7.730084 5.931435 6.687419 5.956959 28 C 5.100749 6.701914 5.360223 6.273906 5.581461 29 H 6.110028 7.726829 6.421701 7.363696 6.565166 30 H 5.139023 6.802948 5.550619 6.346487 5.966850 31 C 4.123011 5.750281 4.740232 5.759814 4.963798 32 C 4.520981 5.923035 4.964771 6.068196 4.906806 33 C 3.235227 4.998054 4.422097 5.358816 4.915006 34 C 4.120585 5.331981 4.814672 5.925329 4.716501 35 H 5.449497 6.751062 5.585617 6.678064 5.363295 36 C 2.657593 4.291391 4.264130 5.207712 4.735862 37 H 3.465554 5.257669 4.706961 5.496735 5.374345 38 C 3.175383 4.443759 4.428032 5.462392 4.588272 39 H 4.856422 5.815159 5.347615 6.446829 5.050915 40 H 2.447457 4.004188 4.439752 5.231627 5.079869 16 17 18 19 20 16 C 0.000000 17 H 1.122227 0.000000 18 H 1.122436 1.802701 0.000000 19 C 1.515473 2.161613 2.152885 0.000000 20 H 2.150745 3.085809 2.476525 1.124002 0.000000 21 H 2.164969 2.535260 3.089287 1.122691 1.805729 22 C 2.519607 2.727899 2.763996 1.520401 2.188315 23 H 3.131062 3.012661 3.610369 2.159043 3.003075 24 H 2.520207 2.524164 2.419222 2.178150 2.864664 25 C 3.740197 4.171020 3.758228 2.538526 2.564296 26 H 4.055521 4.628343 4.244829 2.638964 2.368540 27 H 4.625767 4.859811 4.665776 3.453216 3.637819 28 C 4.171019 4.756494 3.776152 3.329529 3.046269 29 H 5.274135 5.856567 4.892930 4.327590 3.955021 30 H 4.228857 4.640774 3.651799 3.707134 3.664906 31 C 3.869782 4.725956 3.369368 3.238788 2.561886 32 C 4.422803 5.402446 4.167898 3.581545 2.593065 33 C 3.670673 4.529200 2.847694 3.613220 3.062219 34 C 4.687135 5.777156 4.432010 4.135232 3.039520 35 H 5.001565 5.909561 4.912333 3.891453 2.968445 36 C 3.995503 4.980129 3.231527 4.171421 3.456463 37 H 3.772391 4.423145 2.779543 3.943725 3.675843 38 C 4.462090 5.556467 3.999010 4.378908 3.418997 39 H 5.410184 6.505998 5.305757 4.763088 3.639473 40 H 4.314146 5.207445 3.440416 4.817600 4.246832 21 22 23 24 25 21 H 0.000000 22 C 2.165601 0.000000 23 H 2.270343 1.122950 0.000000 24 H 2.995927 1.120627 1.801906 0.000000 25 C 3.146748 1.517264 2.152054 2.163872 0.000000 26 H 2.984222 2.165337 2.638597 3.078480 1.123531 27 H 3.898347 2.156182 2.316699 2.636406 1.123049 28 C 4.216487 2.558139 3.462392 2.668626 1.520258 29 H 5.110810 3.493774 4.241710 3.672824 2.155940 30 H 4.682435 2.754077 3.625462 2.392163 2.167363 31 C 4.192806 3.146938 4.211079 3.303932 2.485522 32 C 4.286648 3.834738 4.785659 4.310521 3.059079 33 C 4.681287 3.731393 4.853608 3.541619 3.536957 34 C 4.765241 4.789200 5.755480 5.226324 4.301024 35 H 4.400459 3.987137 4.769153 4.648497 2.953910 36 C 5.132154 4.713321 5.818865 4.618814 4.656560 37 H 5.063162 3.812697 4.892341 3.307922 3.786881 38 C 5.138514 5.153041 6.197989 5.345464 4.963396 39 H 5.196669 5.517544 6.388128 6.086994 4.987800 40 H 5.781448 5.400606 6.489131 5.143545 5.525556 26 27 28 29 30 26 H 0.000000 27 H 1.810166 0.000000 28 C 2.168606 2.142402 0.000000 29 H 2.548071 2.366882 1.124955 0.000000 30 H 3.099268 2.531939 1.124000 1.807771 0.000000 31 C 2.686599 3.418158 1.469771 2.129379 2.136583 32 C 2.697840 4.006347 2.487582 2.791024 3.419781 33 C 3.915881 4.467825 2.493824 3.251800 2.578085 34 C 3.884024 5.318784 3.763660 4.136979 4.559516 35 H 2.295808 3.732435 2.692660 2.701803 3.779182 36 C 4.814125 5.677252 3.768280 4.459077 3.967851 37 H 4.423211 4.571946 2.708658 3.502997 2.318846 38 C 4.794880 6.031799 4.271290 4.828657 4.785201 39 H 4.365557 5.963237 4.621007 4.876952 5.510747 40 H 5.779362 6.523969 4.629306 5.358539 4.630920 31 32 33 34 35 31 C 0.000000 32 C 1.401932 0.000000 33 C 1.402193 2.420332 0.000000 34 C 2.424308 1.393835 2.792881 0.000000 35 H 2.148515 1.076262 3.395063 2.145340 0.000000 36 C 2.424519 2.792827 1.393641 2.420160 3.869037 37 H 2.152235 3.397084 1.075935 3.868696 4.286742 38 C 2.808610 2.426106 2.425595 1.403004 3.400454 39 H 3.395871 2.141080 3.868855 1.076095 2.464566 40 H 3.397227 3.868694 2.142620 3.395922 4.944848 36 37 38 39 40 36 C 0.000000 37 H 2.141226 0.000000 38 C 1.402618 3.397099 0.000000 39 H 3.397330 4.944587 2.152918 0.000000 40 H 1.075962 2.461302 2.150281 4.288657 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): 0.7211041 0.4753225 0.3344753 Leave Link 202 at Thu May 7 12:24:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:24:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 557.413913646 ECS= 6.590261668 EG= 0.703248249 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.707423563 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 652.1472750720 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:24:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:24:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:24:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:24:10 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.349739981323864E-01 DIIS: error= 8.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.349739981323864E-01 IErMin= 1 ErrMin= 8.58D-03 ErrMax= 8.58D-03 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 2.16D-03 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.86D-04 MaxDP=2.02D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.427704004791849E-01 Delta-E= -0.007796402347 Rises=F Damp=F DIIS: error= 3.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.427704004791849E-01 IErMin= 2 ErrMin= 3.75D-03 ErrMax= 3.75D-03 EMaxC= 1.00D-01 BMatC= 3.42D-04 BMatP= 2.16D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.75D-02 Coeff-Com: -0.588D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.566D+00 0.157D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.69D-04 MaxDP=1.47D-02 DE=-7.80D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.444653288267318E-01 Delta-E= -0.001694928348 Rises=F Damp=F DIIS: error= 5.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.444653288267318E-01 IErMin= 3 ErrMin= 5.11D-04 ErrMax= 5.11D-04 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 3.42D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 Coeff-Com: 0.184D+00-0.593D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.183D+00-0.590D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=2.56D-03 DE=-1.69D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.445017566672732E-01 Delta-E= -0.000036427841 Rises=F Damp=F DIIS: error= 4.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.445017566672732E-01 IErMin= 4 ErrMin= 4.28D-05 ErrMax= 4.28D-05 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 6.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-01 0.248D+00-0.650D+00 0.148D+01 Coeff: -0.758D-01 0.248D+00-0.650D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.70D-04 DE=-3.64D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.445025145570526E-01 Delta-E= -0.000000757890 Rises=F Damp=F DIIS: error= 7.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.445025145570526E-01 IErMin= 5 ErrMin= 7.43D-06 ErrMax= 7.43D-06 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-01-0.670D-01 0.180D+00-0.548D+00 0.141D+01 Coeff: 0.204D-01-0.670D-01 0.180D+00-0.548D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.08D-06 MaxDP=5.83D-05 DE=-7.58D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.445025643557528E-01 Delta-E= -0.000000049799 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.445025643557528E-01 IErMin= 6 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 7.04D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.843D-02-0.238D-01 0.102D+00-0.498D+00 0.141D+01 Coeff: -0.254D-02 0.843D-02-0.238D-01 0.102D+00-0.498D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.13D-05 DE=-4.98D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.445025723008712E-01 Delta-E= -0.000000007945 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.445025723008712E-01 IErMin= 7 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.432D-02-0.114D-01 0.224D-01 0.560D-01-0.757D+00 Coeff-Com: 0.169D+01 Coeff: -0.131D-02 0.432D-02-0.114D-01 0.224D-01 0.560D-01-0.757D+00 Coeff: 0.169D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=2.32D-05 DE=-7.95D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.445025749659180E-01 Delta-E= -0.000000002665 Rises=F Damp=F DIIS: error= 7.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.445025749659180E-01 IErMin= 8 ErrMin= 7.80D-07 ErrMax= 7.80D-07 EMaxC= 1.00D-01 BMatC= 3.95D-11 BMatP= 1.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03-0.152D-02 0.407D-02-0.123D-01 0.411D-01-0.135D-01 Coeff-Com: -0.576D+00 0.156D+01 Coeff: 0.464D-03-0.152D-02 0.407D-02-0.123D-01 0.411D-01-0.135D-01 Coeff: -0.576D+00 0.156D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=1.24D-05 DE=-2.67D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.445025754921744E-01 Delta-E= -0.000000000526 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.445025754921744E-01 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 5.75D-12 BMatP= 3.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.427D-04-0.165D-03 0.641D-03-0.420D-03 0.261D-01 Coeff-Com: -0.439D-01-0.221D+00 0.124D+01 Coeff: -0.112D-04 0.427D-04-0.165D-03 0.641D-03-0.420D-03 0.261D-01 Coeff: -0.439D-01-0.221D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=2.87D-06 DE=-5.26D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.445025755345796E-01 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.445025755345796E-01 IErMin=10 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 3.85D-13 BMatP= 5.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-05 0.150D-04-0.341D-04 0.880D-04-0.953D-03-0.106D-02 Coeff-Com: 0.148D-01-0.129D-01-0.244D+00 0.124D+01 Coeff: -0.479D-05 0.150D-04-0.341D-04 0.880D-04-0.953D-03-0.106D-02 Coeff: 0.148D-01-0.129D-01-0.244D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=5.92D-07 DE=-4.24D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.445025755359438E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.445025755359438E-01 IErMin=11 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 2.45D-14 BMatP= 3.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-05-0.161D-04 0.416D-04-0.951D-04 0.238D-03 0.722D-03 Coeff-Com: -0.346D-02 0.247D-02 0.556D-01-0.392D+00 0.134D+01 Coeff: 0.494D-05-0.161D-04 0.416D-04-0.951D-04 0.238D-03 0.722D-03 Coeff: -0.346D-02 0.247D-02 0.556D-01-0.392D+00 0.134D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.72D-09 MaxDP=9.48D-08 DE=-1.36D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.72D-09 MaxDP=9.48D-08 DE=-1.36D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.445025755359E-01 A.U. after 12 cycles Convg = 0.6716D-08 -V/T = 0.9997 KE=-1.436790626868D+02 PE=-1.101219001735D+03 EE= 5.927062867742D+02 Leave Link 502 at Thu May 7 12:24:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:24:10 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:24:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:24:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.99359128D-02 1.33788385D-03-6.79090126D-02 Cartesian Forces: Max 0.017521917 RMS 0.005316592 Leave Link 716 at Thu May 7 12:24:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:24:10 2009, MaxMem= 157286400 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 203.2743216214 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:24:11 2009, MaxMem= 157286400 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 5.456D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:24:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:24:11 2009, MaxMem= 157286400 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= -231.084664237196 Leave Link 401 at Thu May 7 12:24:12 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:24:15 2009, MaxMem= 157286400 cpu: 3.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000047 CU -0.000133 UV -0.000047 TOTAL -230.774183 ITN= 1 MaxIt= 64 E= -230.7739566995 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7742444568 DE=-2.88D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7742788904 DE=-3.44D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7742851045 DE=-6.21D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7742866036 DE=-1.50D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7742870309 DE=-4.27D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7742871736 DE=-1.43D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7742872268 DE=-5.32D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7742872489 DE=-2.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7742872591 DE=-1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7742872643 DE=-5.22D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7742872672 ( 1) 0.9384186 ( 3)-0.1535046 ( 69)-0.1482105 ( 28) 0.1385162 ( 24)-0.1157792 ( 21)-0.1116251 ( 64)-0.1112523 ( 101)-0.0420244 ( 29)-0.0415529 ( 60)-0.0390976 ( 110) 0.0336791 ( 31)-0.0335621 ( 26) 0.0332224 ( 11)-0.0332070 ( 40)-0.0328714 ( 14)-0.0328307 ( 78)-0.0317896 ( 105) 0.0262971 ( 154)-0.0258207 ( 98) 0.0143036 ( 171) 0.0141511 ( 57)-0.0135703 ( 74)-0.0133802 ( 150)-0.0123488 ( 32) 0.0111482 ( 93)-0.0109452 ( 112) 0.0109367 ( 126) 0.0107556 ( 157) 0.0103253 ( 116) 0.0101393 ( 153) 0.0097890 ( 135) 0.0092931 ( 158) 0.0089266 ( 114) 0.0075539 ( 67) 0.0074876 ( 55) 0.0072551 ( 66)-0.0071693 ( 146) 0.0071016 ( 122)-0.0070020 ( 84)-0.0062491 ( 51) 0.0062156 ( 61)-0.0057884 ( 139)-0.0057686 ( 175)-0.0048584 ( 108) 0.0042294 ( 119) 0.0039059 ( 133) 0.0018020 ( 162) 0.0017839 ( 44)-0.0002284 ( 34)-0.0002076 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 -0.203709D-06 0.189854D+01 3 -0.152977D-07 -0.897241D-08 0.189527D+01 4 0.417526D-07 -0.175008D-06 -0.204173D-06 0.106119D+00 5 0.607282D-07 -0.480940D-07 -0.353790D-06 -0.498974D-07 0.384818D-01 6 0.535999D-07 -0.321232D-06 0.261782D-06 -0.973935D-08 -0.269885D-06 6 6 0.102734D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:24:42 2009, MaxMem= 157286400 cpu: 26.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:24:42 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433519 TIMES. Leave Link 702 at Thu May 7 12:24:45 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876522 KCalc= 0 KAssym= 607812 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:24:53 2009, MaxMem= 157286400 cpu: 8.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.48613170D-02 9.59961078D-03-6.69999921D-02 Cartesian Forces: Max 0.013609132 RMS 0.002727225 Leave Link 716 at Thu May 7 12:24:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:24:53 2009, MaxMem= 157286400 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= 85.949627032 ECS= 2.336139454 EG= 0.202902947 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.488669433 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 119.7730912673 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:24:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:24:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:24:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:24:54 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.402340668111663E-01 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.402340668111663E-01 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-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=6.48D-04 MaxDP=3.01D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.398363967947972E-01 Delta-E= -0.000397670016 Rises=F Damp=F DIIS: error= 8.19D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.398363967947972E-01 IErMin= 2 ErrMin= 8.19D-04 ErrMax= 8.19D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03 Coeff-Com: -0.537D+00 0.154D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.533D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.39D-04 MaxDP=2.13D-03 DE=-3.98D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.397501577429864E-01 Delta-E= -0.000086239052 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.397501577429864E-01 IErMin= 3 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 1.72D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.218D+00-0.719D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D+00-0.719D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=5.30D-04 DE=-8.62D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.397464184874963E-01 Delta-E= -0.000003739255 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.397464184874963E-01 IErMin= 4 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D+00 0.407D+00-0.976D+00 0.169D+01 Coeff: -0.120D+00 0.407D+00-0.976D+00 0.169D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.86D-05 MaxDP=1.56D-04 DE=-3.74D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.397461938325137E-01 Delta-E= -0.000000224655 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.397461938325137E-01 IErMin= 5 ErrMin= 5.51D-06 ErrMax= 5.51D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 2.81D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D-01-0.172D+00 0.419D+00-0.814D+00 0.152D+01 Coeff: 0.508D-01-0.172D+00 0.419D+00-0.814D+00 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.53D-06 MaxDP=5.25D-05 DE=-2.25D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.397461765184204E-01 Delta-E= -0.000000017314 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.397461765184204E-01 IErMin= 6 ErrMin= 2.78D-06 ErrMax= 2.78D-06 EMaxC= 1.00D-01 BMatC= 3.54D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-01 0.152D+00-0.372D+00 0.751D+00-0.188D+01 0.239D+01 Coeff: -0.449D-01 0.152D+00-0.372D+00 0.751D+00-0.188D+01 0.239D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.65D-06 MaxDP=4.58D-05 DE=-1.73D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.397461704164073E-01 Delta-E= -0.000000006102 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.397461704164073E-01 IErMin= 7 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.364D-01 0.888D-01-0.181D+00 0.495D+00-0.813D+00 Coeff-Com: 0.144D+01 Coeff: 0.107D-01-0.364D-01 0.888D-01-0.181D+00 0.495D+00-0.813D+00 Coeff: 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=8.73D-06 DE=-6.10D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.397461701733448E-01 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.397461701733448E-01 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-02 0.742D-02-0.181D-01 0.367D-01-0.106D+00 0.201D+00 Coeff-Com: -0.599D+00 0.148D+01 Coeff: -0.218D-02 0.742D-02-0.181D-01 0.367D-01-0.106D+00 0.201D+00 Coeff: -0.599D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=1.76D-06 DE=-2.43D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.397461701587645E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.397461701587645E-01 IErMin= 9 ErrMin= 3.80D-08 ErrMax= 3.80D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.835D-03-0.284D-02 0.691D-02-0.140D-01 0.395D-01-0.741D-01 Coeff-Com: 0.224D+00-0.715D+00 0.154D+01 Coeff: 0.835D-03-0.284D-02 0.691D-02-0.140D-01 0.395D-01-0.741D-01 Coeff: 0.224D+00-0.715D+00 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.93D-08 MaxDP=3.91D-07 DE=-1.46D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.397461701580255E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.94D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.397461701580255E-01 IErMin=10 ErrMin= 6.94D-09 ErrMax= 6.94D-09 EMaxC= 1.00D-01 BMatC= 3.75D-15 BMatP= 1.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.669D-03-0.163D-02 0.327D-02-0.933D-02 0.181D-01 Coeff-Com: -0.590D-01 0.205D+00-0.571D+00 0.141D+01 Coeff: -0.196D-03 0.669D-03-0.163D-02 0.327D-02-0.933D-02 0.181D-01 Coeff: -0.590D-01 0.205D+00-0.571D+00 0.141D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.78D-09 MaxDP=5.00D-08 DE=-7.39D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=9.78D-09 MaxDP=5.00D-08 DE=-7.39D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.397461701580E-01 A.U. after 11 cycles Convg = 0.9781D-08 -V/T = 1.0008 KE=-4.958986680470D+01 PE=-1.690466847290D+02 EE= 9.890320643664D+01 Leave Link 502 at Thu May 7 12:24:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:24:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:24:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:24:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.97069992D-02 1.05944907D-02-7.83073451D-02 Cartesian Forces: Max 0.028755995 RMS 0.007224482 Leave Link 716 at Thu May 7 12:24:55 2009, MaxMem= 157286400 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: 0.039746170158 ONIOM: gridpoint 2 method: high system: model energy: -230.774287267208 ONIOM: gridpoint 3 method: low system: real energy: -0.044502575536 ONIOM: extrapolated energy = -230.858536012902 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 5.50902306D-02 3.43003926D-04-5.66016596D-02 ONIOM: Dipole moment (Debye): X= 0.1400 Y= 0.0009 Z= -0.1439 Tot= 0.2008 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:24:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 5.50902306D-02 3.43003926D-04-5.66016596D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000806258 -0.000516152 0.000326069 2 1 0.000289837 0.000563310 0.000094904 3 1 -0.000241060 -0.000047793 0.000088229 4 6 -0.000088337 -0.000293677 0.000049396 5 1 -0.000304648 0.000543393 0.000224365 6 1 0.000123124 0.000097733 0.000060380 7 6 -0.000555676 -0.000761486 -0.001109019 8 1 -0.000428425 -0.000089694 -0.000262305 9 1 -0.000043531 0.000005118 0.000306198 10 6 0.000314856 -0.000253996 -0.000678526 11 1 0.000495877 -0.000382361 0.000136101 12 1 0.000070380 0.000162402 -0.000284789 13 6 -0.000292068 0.000452290 0.001893651 14 1 0.000036491 0.000553938 -0.000945984 15 1 0.000422011 0.000341233 0.000090400 16 6 0.000786149 -0.000475079 -0.000658197 17 1 0.000225513 -0.000315483 -0.000142964 18 1 -0.000044766 0.000757350 0.000207607 19 6 0.000557933 -0.000297452 -0.000869205 20 1 0.000871794 -0.000105767 0.001029720 21 1 -0.000371316 -0.000069984 0.000380390 22 6 -0.002559204 -0.001025476 0.000190602 23 1 0.000024398 0.000491832 0.000098904 24 1 -0.000383989 0.000693826 0.000317310 25 6 0.002160515 -0.001251681 -0.001013762 26 1 0.000545547 0.000602695 0.000552176 27 1 0.000674849 0.000011953 -0.000357433 28 6 0.001763676 0.001581088 0.001407098 29 1 -0.000277216 -0.000178664 0.000152093 30 1 0.000524452 -0.000064784 0.000383753 31 6 -0.002263076 0.000161261 -0.000800014 32 6 -0.000732770 -0.000286317 -0.000806058 33 6 -0.000120934 -0.000058359 0.000284490 34 6 0.000570345 -0.000250268 -0.000085384 35 1 -0.000692976 -0.000211797 -0.000135946 36 6 -0.000254351 -0.000078708 -0.000378877 37 1 -0.000049937 0.000025106 0.000046471 38 6 0.000295432 -0.000098136 0.000209493 39 1 -0.000082893 0.000092426 0.000037576 40 1 -0.000159750 -0.000023838 -0.000038914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559204 RMS 0.000648632 Leave Link 716 at Thu May 7 12:24:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004410345 RMS 0.000545027 Search for a local minimum. Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54503D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -1.30D-03 DEPred=-1.12D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D+00 1.2541D+00 Trust test= 1.16D+00 RLast= 4.18D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00168 0.00278 0.00329 0.00516 Eigenvalues --- 0.00646 0.00979 0.01086 0.01625 0.01689 Eigenvalues --- 0.01792 0.01883 0.01960 0.02168 0.02273 Eigenvalues --- 0.02356 0.02435 0.02716 0.03165 0.03418 Eigenvalues --- 0.03514 0.03649 0.03992 0.04295 0.04470 Eigenvalues --- 0.04508 0.04614 0.04743 0.04785 0.04859 Eigenvalues --- 0.05008 0.05059 0.05209 0.05325 0.05895 Eigenvalues --- 0.06191 0.06375 0.07904 0.08096 0.08308 Eigenvalues --- 0.08318 0.08404 0.08536 0.08605 0.08707 Eigenvalues --- 0.08771 0.08999 0.09262 0.09397 0.09784 Eigenvalues --- 0.12073 0.12180 0.12328 0.12406 0.12809 Eigenvalues --- 0.12893 0.13522 0.14199 0.15952 0.15992 Eigenvalues --- 0.15998 0.16125 0.16346 0.20509 0.20814 Eigenvalues --- 0.21647 0.22063 0.22683 0.22945 0.23204 Eigenvalues --- 0.24207 0.24525 0.25732 0.26699 0.27642 Eigenvalues --- 0.28106 0.28548 0.29619 0.30332 0.31270 Eigenvalues --- 0.32904 0.35593 0.36670 0.36819 0.36958 Eigenvalues --- 0.37088 0.37141 0.37174 0.37208 0.37219 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37239 0.37249 0.37260 Eigenvalues --- 0.37314 0.37386 0.37571 0.38150 0.39228 Eigenvalues --- 0.40081 0.40740 0.44216 0.45426 0.46863 Eigenvalues --- 0.48281 0.50738 0.56414 0.598771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.98156787D-04 EMin= 8.97542610D-04 Quartic linear search produced a step of 0.53162. Iteration 1 RMS(Cart)= 0.07972979 RMS(Int)= 0.00279337 Iteration 2 RMS(Cart)= 0.00467355 RMS(Int)= 0.00063557 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00063553 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12587 -0.00060 -0.00186 0.00068 -0.00118 2.12469 R2 2.12420 0.00022 -0.00100 0.00161 0.00061 2.12480 R3 2.87920 0.00057 0.00111 -0.00023 0.00132 2.88051 R4 2.78417 0.00043 0.00395 -0.00340 0.00095 2.78512 R5 2.12000 0.00062 -0.00056 0.00189 0.00133 2.12133 R6 2.12092 -0.00016 -0.00247 0.00137 -0.00110 2.11983 R7 2.87066 0.00083 -0.00262 0.00451 0.00192 2.87258 R8 2.12283 -0.00033 -0.00268 0.00183 -0.00085 2.12198 R9 2.12123 -0.00028 -0.00258 0.00061 -0.00198 2.11925 R10 2.86659 0.00111 0.00185 0.00551 0.00739 2.87399 R11 2.12292 -0.00019 -0.00332 0.00071 -0.00261 2.12032 R12 2.12058 0.00027 -0.00033 0.00035 0.00002 2.12060 R13 2.87050 0.00050 -0.00477 0.00624 0.00139 2.87189 R14 2.11873 0.00105 0.00129 0.00182 0.00310 2.12183 R15 2.12100 -0.00024 -0.00341 0.00179 -0.00162 2.11937 R16 2.87324 0.00011 -0.00132 -0.00025 -0.00199 2.87124 R17 2.12070 0.00000 -0.00093 -0.00023 -0.00116 2.11955 R18 2.12110 0.00052 0.00082 0.00098 0.00180 2.12289 R19 2.86383 0.00034 0.00596 -0.00409 0.00151 2.86534 R20 2.12406 -0.00031 0.00066 -0.00109 -0.00043 2.12362 R21 2.12158 -0.00042 -0.00170 -0.00124 -0.00293 2.11865 R22 2.87314 -0.00085 -0.00187 -0.00551 -0.00780 2.86535 R23 2.12207 -0.00004 -0.00327 0.00105 -0.00222 2.11985 R24 2.11768 0.00080 -0.00001 0.00231 0.00230 2.11998 R25 2.86721 -0.00070 -0.00895 0.00155 -0.00781 2.85941 R26 2.12317 -0.00081 -0.00309 0.00066 -0.00243 2.12073 R27 2.12226 0.00035 -0.00134 0.00065 -0.00069 2.12156 R28 2.87287 0.00178 -0.00483 0.00515 0.00016 2.87303 R29 2.12586 0.00021 -0.00126 0.00115 -0.00012 2.12574 R30 2.12405 0.00008 -0.00341 0.00259 -0.00082 2.12323 R31 2.77746 0.00441 -0.00441 0.01229 0.00821 2.78567 R32 2.64927 0.00146 0.00024 0.00145 0.00181 2.65108 R33 2.64976 0.00035 -0.00218 0.00188 -0.00025 2.64951 R34 2.63397 -0.00010 0.00031 -0.00048 0.00020 2.63416 R35 2.03384 -0.00028 -0.00058 0.00013 -0.00045 2.03339 R36 2.63360 0.00045 -0.00081 0.00178 0.00096 2.63456 R37 2.03322 0.00002 -0.00041 0.00037 -0.00004 2.03318 R38 2.65129 -0.00010 0.00172 -0.00152 0.00044 2.65173 R39 2.03352 -0.00008 -0.00043 0.00013 -0.00030 2.03322 R40 2.65056 -0.00021 -0.00187 0.00063 -0.00128 2.64928 R41 2.03327 0.00008 0.00022 0.00010 0.00032 2.03359 A1 1.86385 -0.00004 -0.00222 0.00293 0.00059 1.86444 A2 1.90059 -0.00005 0.00108 -0.00078 0.00069 1.90128 A3 1.92025 0.00023 0.00054 -0.00036 0.00042 1.92066 A4 1.89405 0.00034 -0.00136 0.00322 0.00202 1.89607 A5 1.91697 -0.00003 -0.00006 -0.00236 -0.00206 1.91491 A6 1.96515 -0.00042 0.00180 -0.00231 -0.00151 1.96365 A7 1.89671 -0.00022 -0.00100 0.00164 0.00066 1.89737 A8 1.88434 0.00030 0.00153 0.00024 0.00221 1.88655 A9 1.99178 -0.00031 0.00202 -0.00771 -0.00646 1.98532 A10 1.86281 -0.00005 -0.00282 0.00171 -0.00123 1.86159 A11 1.91248 0.00050 0.00062 0.00433 0.00514 1.91761 A12 1.91121 -0.00021 -0.00066 0.00032 -0.00008 1.91113 A13 1.92794 -0.00043 0.00103 -0.00706 -0.00621 1.92173 A14 1.91169 0.00009 0.00157 -0.00006 0.00188 1.91357 A15 1.95259 0.00018 -0.00132 0.00435 0.00270 1.95529 A16 1.86307 -0.00004 -0.00294 0.00199 -0.00101 1.86206 A17 1.90543 0.00012 0.00060 -0.00043 0.00006 1.90549 A18 1.90076 0.00007 0.00099 0.00120 0.00249 1.90325 A19 1.90552 -0.00058 0.00214 -0.00744 -0.00561 1.89992 A20 1.89682 -0.00073 0.00178 -0.00075 0.00151 1.89833 A21 1.96191 0.00239 -0.00067 0.00570 0.00472 1.96663 A22 1.85901 0.00055 -0.00065 0.00074 0.00004 1.85904 A23 1.92838 -0.00119 -0.00474 0.00356 -0.00135 1.92703 A24 1.90909 -0.00054 0.00225 -0.00213 0.00048 1.90957 A25 1.89556 -0.00041 -0.00015 0.00204 0.00287 1.89843 A26 1.91281 0.00018 -0.00141 0.00569 0.00504 1.91786 A27 1.98115 0.00061 0.00088 -0.00272 -0.00477 1.97638 A28 1.86097 0.00001 -0.00130 -0.00227 -0.00403 1.85694 A29 1.88898 -0.00005 0.00144 0.00151 0.00421 1.89319 A30 1.92021 -0.00037 0.00044 -0.00422 -0.00326 1.91695 A31 1.90623 -0.00023 -0.00042 0.00291 0.00372 1.90996 A32 1.92634 -0.00040 -0.00143 -0.00009 -0.00155 1.92480 A33 1.96492 0.00111 0.00419 -0.00181 0.00027 1.96518 A34 1.86498 0.00012 -0.00448 0.00133 -0.00347 1.86151 A35 1.90525 -0.00060 0.00190 -0.00408 -0.00142 1.90383 A36 1.89334 -0.00004 -0.00013 0.00182 0.00221 1.89555 A37 1.88894 0.00150 0.00663 0.00223 0.00813 1.89707 A38 1.90930 -0.00021 0.00313 0.00083 0.00372 1.91302 A39 1.95801 -0.00070 -0.00893 0.00053 -0.00693 1.95109 A40 1.86707 -0.00013 -0.00258 0.00288 0.00048 1.86755 A41 1.93383 -0.00110 0.00034 -0.01075 -0.01142 1.92241 A42 1.90437 0.00067 0.00173 0.00444 0.00642 1.91079 A43 1.89533 0.00004 0.00429 -0.00173 0.00402 1.89936 A44 1.92344 0.00009 0.00367 0.00076 0.00531 1.92875 A45 1.97875 -0.00012 -0.00860 -0.00644 -0.01897 1.95978 A46 1.86509 -0.00008 -0.00207 0.00062 -0.00210 1.86299 A47 1.88965 -0.00018 -0.00077 0.00582 0.00642 1.89607 A48 1.90780 0.00024 0.00373 0.00144 0.00620 1.91400 A49 1.90684 0.00018 0.00605 0.00326 0.00942 1.91626 A50 1.89506 0.00029 0.00157 0.00134 0.00391 1.89897 A51 2.00262 -0.00133 -0.01148 -0.00661 -0.02010 1.98252 A52 1.87386 -0.00038 -0.00017 0.00248 0.00194 1.87579 A53 1.90773 0.00062 0.00164 -0.00146 0.00052 1.90825 A54 1.87336 0.00065 0.00295 0.00154 0.00540 1.87876 A55 1.88938 -0.00020 0.00147 -0.00138 0.00073 1.89011 A56 1.90559 -0.00061 0.00065 -0.00138 0.00020 1.90578 A57 1.96259 0.00126 -0.00170 -0.00395 -0.00838 1.95420 A58 1.86740 0.00007 0.00043 -0.00022 -0.00015 1.86725 A59 1.91263 -0.00026 0.00216 -0.00133 0.00211 1.91474 A60 1.92352 -0.00032 -0.00282 0.00826 0.00579 1.92930 A61 2.09493 0.00175 0.00160 -0.00253 -0.00030 2.09463 A62 2.10335 -0.00072 -0.00185 0.00476 0.00234 2.10569 A63 2.08288 -0.00103 0.00070 -0.00228 -0.00172 2.08116 A64 2.09884 0.00046 -0.00049 0.00221 0.00160 2.10044 A65 2.08810 0.00041 0.00204 -0.00182 0.00020 2.08830 A66 2.09487 -0.00087 -0.00093 -0.00037 -0.00133 2.09354 A67 2.09906 0.00035 0.00013 0.00047 0.00075 2.09981 A68 2.09427 -0.00015 -0.00012 0.00019 -0.00001 2.09426 A69 2.08882 -0.00020 0.00013 -0.00053 -0.00050 2.08832 A70 2.10008 0.00008 -0.00053 0.00026 -0.00023 2.09985 A71 2.08808 0.00005 -0.00042 0.00079 0.00032 2.08840 A72 2.09397 -0.00012 0.00090 -0.00061 0.00025 2.09422 A73 2.10007 0.00022 0.00062 0.00047 0.00113 2.10120 A74 2.09108 0.00003 0.00042 0.00023 0.00059 2.09167 A75 2.09039 -0.00024 -0.00085 -0.00024 -0.00114 2.08924 A76 2.09683 0.00058 0.00461 -0.00146 0.00361 2.10044 A77 2.10204 -0.00050 -0.00402 0.00190 -0.00251 2.09954 A78 2.08082 -0.00008 -0.00030 0.00033 -0.00015 2.08067 D1 2.71061 0.00014 0.00415 0.02931 0.03363 2.74424 D2 0.69639 0.00015 0.00718 0.02633 0.03355 0.72994 D3 -1.43271 0.00040 0.00559 0.03084 0.03631 -1.39639 D4 0.68791 0.00003 0.00694 0.02451 0.03146 0.71936 D5 -1.32632 0.00004 0.00997 0.02152 0.03138 -1.29493 D6 2.82777 0.00029 0.00837 0.02604 0.03414 2.86192 D7 -1.43796 0.00011 0.00678 0.02675 0.03364 -1.40432 D8 2.83100 0.00012 0.00981 0.02377 0.03357 2.86457 D9 0.70191 0.00037 0.00822 0.02828 0.03632 0.73823 D10 0.15037 0.00002 -0.00478 -0.00657 -0.01141 0.13896 D11 -3.08166 0.00009 -0.00124 0.00337 0.00183 -3.07983 D12 2.19724 0.00009 -0.00720 -0.00462 -0.01168 2.18556 D13 -1.03478 0.00016 -0.00366 0.00532 0.00156 -1.03322 D14 -1.97312 0.00022 -0.00776 -0.00373 -0.01156 -1.98469 D15 1.07803 0.00028 -0.00423 0.00622 0.00168 1.07971 D16 0.10989 0.00022 0.00286 0.00165 0.00473 0.11462 D17 2.15720 -0.00003 0.00083 -0.00013 0.00096 2.15816 D18 -2.01663 0.00024 0.00228 0.00418 0.00717 -2.00946 D19 2.24112 0.00009 0.00343 0.00164 0.00490 2.24602 D20 -1.99475 -0.00016 0.00140 -0.00014 0.00113 -1.99362 D21 0.11460 0.00012 0.00284 0.00416 0.00734 0.12194 D22 -2.00437 0.00019 0.00000 0.00638 0.00634 -1.99804 D23 0.04294 -0.00006 -0.00203 0.00460 0.00257 0.04551 D24 2.15229 0.00022 -0.00058 0.00891 0.00878 2.16107 D25 0.78363 -0.00027 -0.00629 -0.01339 -0.02001 0.76362 D26 -1.23750 -0.00021 -0.00764 -0.00981 -0.01783 -1.25534 D27 2.92995 -0.00057 -0.01127 -0.01028 -0.02255 2.90740 D28 -1.35577 0.00008 -0.00713 -0.00705 -0.01398 -1.36975 D29 2.90628 0.00013 -0.00849 -0.00347 -0.01180 2.89448 D30 0.79055 -0.00023 -0.01211 -0.00395 -0.01652 0.77403 D31 2.89931 0.00002 -0.00450 -0.00985 -0.01419 2.88512 D32 0.87818 0.00007 -0.00585 -0.00627 -0.01202 0.86616 D33 -1.23755 -0.00029 -0.00948 -0.00675 -0.01674 -1.25429 D34 2.31052 -0.00012 -0.02558 -0.07755 -0.10231 2.20822 D35 0.28377 0.00000 -0.02315 -0.07910 -0.10189 0.18188 D36 -1.87080 -0.00009 -0.02329 -0.07596 -0.09804 -1.96884 D37 -1.83923 -0.00005 -0.02673 -0.08057 -0.10721 -1.94644 D38 2.41721 0.00007 -0.02431 -0.08212 -0.10680 2.31041 D39 0.26264 -0.00001 -0.02445 -0.07898 -0.10294 0.15969 D40 0.20183 -0.00040 -0.02894 -0.07886 -0.10767 0.09416 D41 -1.82492 -0.00027 -0.02652 -0.08042 -0.10725 -1.93218 D42 2.30369 -0.00036 -0.02665 -0.07727 -0.10340 2.20029 D43 -2.31371 0.00015 0.00248 -0.01611 -0.01403 -2.32774 D44 -0.26828 -0.00008 -0.00408 -0.01280 -0.01694 -0.28522 D45 1.85011 0.00034 -0.00239 -0.01177 -0.01502 1.83509 D46 -0.20813 -0.00002 0.00385 -0.01422 -0.01051 -0.21864 D47 1.83730 -0.00025 -0.00270 -0.01091 -0.01342 1.82388 D48 -2.32750 0.00017 -0.00101 -0.00987 -0.01150 -2.33900 D49 1.81896 -0.00024 0.00335 -0.01838 -0.01473 1.80423 D50 -2.41880 -0.00047 -0.00320 -0.01507 -0.01764 -2.43644 D51 -0.30041 -0.00005 -0.00151 -0.01404 -0.01572 -0.31613 D52 -1.06189 -0.00036 0.01974 0.04905 0.06966 -0.99223 D53 0.96653 0.00021 0.02198 0.05416 0.07684 1.04337 D54 3.08235 0.00044 0.02046 0.06070 0.08294 -3.11789 D55 3.10136 -0.00038 0.01622 0.04941 0.06575 -3.11607 D56 -1.15340 0.00019 0.01846 0.05452 0.07293 -1.08047 D57 0.96242 0.00043 0.01694 0.06106 0.07903 1.04145 D58 1.07519 -0.00017 0.02059 0.04903 0.06943 1.14462 D59 3.10361 0.00040 0.02282 0.05414 0.07661 -3.10296 D60 -1.06375 0.00063 0.02131 0.06068 0.08271 -0.98104 D61 -1.80577 0.00056 0.05066 0.11048 0.16036 -1.64542 D62 0.23170 0.00054 0.05267 0.11064 0.16319 0.39489 D63 2.37640 0.00084 0.05415 0.10847 0.16164 2.53804 D64 2.36411 -0.00010 0.04807 0.11482 0.16264 2.52675 D65 -1.88160 -0.00012 0.05008 0.11499 0.16548 -1.71612 D66 0.26310 0.00018 0.05157 0.11282 0.16393 0.42702 D67 0.31288 0.00030 0.04996 0.11493 0.16491 0.47779 D68 2.35036 0.00027 0.05197 0.11510 0.16774 2.51810 D69 -1.78813 0.00057 0.05345 0.11292 0.16619 -1.62194 D70 0.67385 -0.00021 -0.03361 -0.05630 -0.08967 0.58417 D71 2.71243 -0.00039 -0.02965 -0.05078 -0.07983 2.63260 D72 -1.47518 -0.00021 -0.03228 -0.05217 -0.08322 -1.55840 D73 -1.43039 -0.00006 -0.03295 -0.05405 -0.08707 -1.51746 D74 0.60820 -0.00024 -0.02900 -0.04854 -0.07723 0.53096 D75 2.70377 -0.00006 -0.03163 -0.04993 -0.08062 2.62315 D76 2.82714 0.00000 -0.03208 -0.05877 -0.09153 2.73561 D77 -1.41746 -0.00018 -0.02812 -0.05326 -0.08169 -1.49915 D78 0.67812 0.00000 -0.03075 -0.05464 -0.08508 0.59304 D79 -2.92889 -0.00024 -0.00953 -0.04533 -0.05582 -2.98471 D80 -0.90183 -0.00060 -0.00786 -0.04710 -0.05550 -0.95733 D81 1.23878 -0.00059 -0.01216 -0.04021 -0.05365 1.18513 D82 1.20575 -0.00001 -0.01050 -0.04373 -0.05424 1.15151 D83 -3.05038 -0.00036 -0.00884 -0.04549 -0.05392 -3.10430 D84 -0.90977 -0.00035 -0.01314 -0.03861 -0.05207 -0.96184 D85 -0.82133 -0.00025 -0.01273 -0.04673 -0.05975 -0.88109 D86 1.20573 -0.00060 -0.01107 -0.04849 -0.05943 1.14629 D87 -2.93685 -0.00059 -0.01537 -0.04161 -0.05758 -2.99444 D88 1.06173 0.00011 0.02799 0.04378 0.07147 1.13320 D89 -2.01107 0.00011 0.02105 0.04462 0.06589 -1.94517 D90 -1.04044 -0.00028 0.02575 0.04903 0.07459 -0.96585 D91 2.16995 -0.00029 0.01882 0.04987 0.06901 2.23896 D92 -3.09098 -0.00002 0.02559 0.04521 0.07004 -3.02094 D93 0.11941 -0.00003 0.01866 0.04605 0.06446 0.18387 D94 -2.99698 -0.00003 -0.01234 -0.00649 -0.01797 -3.01494 D95 0.08827 0.00010 -0.00161 -0.00621 -0.00733 0.08094 D96 0.07663 -0.00002 -0.00560 -0.00704 -0.01231 0.06432 D97 -3.12131 0.00011 0.00512 -0.00676 -0.00167 -3.12298 D98 3.00595 0.00009 0.00805 0.00685 0.01414 3.02008 D99 -0.08656 0.00006 0.00477 0.00377 0.00808 -0.07847 D100 -0.06732 -0.00003 0.00112 0.00770 0.00855 -0.05878 D101 3.12336 -0.00005 -0.00216 0.00462 0.00249 3.12585 D102 -0.00890 -0.00002 0.00758 -0.00496 0.00254 -0.00636 D103 3.08346 0.00010 0.00636 0.00521 0.01125 3.09471 D104 -3.09392 -0.00019 -0.00332 -0.00520 -0.00818 -3.10210 D105 -0.00157 -0.00007 -0.00453 0.00497 0.00053 -0.00103 D106 -0.00977 0.00012 0.00133 0.00377 0.00502 -0.00475 D107 -3.08969 -0.00004 -0.00220 -0.00489 -0.00683 -3.09652 D108 3.08288 0.00015 0.00459 0.00686 0.01107 3.09395 D109 0.00296 -0.00002 0.00106 -0.00179 -0.00078 0.00218 D110 2.98420 0.00010 -0.00168 0.02603 0.02388 3.00809 D111 -0.06805 0.00006 -0.00496 0.01613 0.01091 -0.05714 D112 -0.10799 -0.00002 -0.00043 0.01579 0.01514 -0.09285 D113 3.12294 -0.00007 -0.00371 0.00588 0.00217 3.12511 D114 -2.97461 -0.00020 -0.00322 -0.02530 -0.02794 -3.00255 D115 0.07737 -0.00010 0.00055 -0.01554 -0.01466 0.06271 D116 0.10534 -0.00002 0.00035 -0.01663 -0.01605 0.08928 D117 -3.12587 0.00007 0.00413 -0.00687 -0.00277 -3.12863 Item Value Threshold Converged? Maximum Force 0.004410 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.487851 0.001800 NO RMS Displacement 0.079574 0.001200 NO Predicted change in Energy=-8.757459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:24:56 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.421924 1.517987 1.779870 2 1 0 -0.579419 0.423038 1.578820 3 1 0 -1.374834 1.905955 2.233425 4 6 0 -0.185474 2.235027 0.455694 5 1 0 -0.441189 3.320598 0.583330 6 1 0 -0.906015 1.821328 -0.297981 7 6 0 1.234003 2.096949 -0.070357 8 1 0 1.815527 1.381844 0.571022 9 1 0 1.212508 1.659286 -1.102663 10 6 0 1.959171 3.433107 -0.112728 11 1 0 1.750284 3.989431 0.839010 12 1 0 1.528783 4.051221 -0.944578 13 6 0 3.457013 3.280609 -0.319673 14 1 0 3.766144 3.908004 -1.198052 15 1 0 3.698860 2.218914 -0.588244 16 6 0 4.275407 3.706166 0.887677 17 1 0 5.122297 4.360732 0.552506 18 1 0 3.647873 4.323637 1.585479 19 6 0 4.835707 2.525857 1.657103 20 1 0 3.984402 1.860700 1.966481 21 1 0 5.498289 1.919589 0.986003 22 6 0 5.620915 2.970031 2.875811 23 1 0 6.706412 3.039464 2.601480 24 1 0 5.302181 3.996905 3.195926 25 6 0 5.475536 2.007502 4.034247 26 1 0 5.374309 0.959120 3.646845 27 1 0 6.408394 2.047972 4.657590 28 6 0 4.299244 2.323707 4.944079 29 1 0 4.370167 1.666489 5.854254 30 1 0 4.382254 3.386404 5.299304 31 6 0 3.006513 2.102822 4.270978 32 6 0 2.632214 0.809303 3.877513 33 6 0 2.174199 3.184303 3.949383 34 6 0 1.486197 0.610832 3.109190 35 1 0 3.257397 -0.027510 4.135812 36 6 0 1.024487 2.984784 3.186487 37 1 0 2.442280 4.179589 4.257807 38 6 0 0.691207 1.702525 2.728045 39 1 0 1.233067 -0.380748 2.777029 40 1 0 0.413359 3.825915 2.908858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124339 0.000000 3 H 1.124398 1.805613 0.000000 4 C 1.524302 2.167927 2.164069 0.000000 5 H 2.163674 3.066914 2.365528 1.122562 0.000000 6 H 2.154954 2.363104 2.575844 1.121763 1.800161 7 C 2.549634 2.968209 3.485674 1.520102 2.175061 8 H 2.546770 2.769609 3.635476 2.178354 2.975178 9 H 3.316675 3.453935 4.229027 2.171246 2.887428 10 C 3.594333 4.285591 4.353415 2.521508 2.501776 11 H 3.422242 4.323655 4.006448 2.640459 2.305485 12 H 4.200612 4.896505 4.809663 2.863214 2.597903 13 C 4.749850 5.297431 5.635134 3.868094 4.001624 14 H 5.667462 6.224141 6.497145 4.598806 4.606519 15 H 4.804178 5.121036 5.813961 4.022203 4.441430 16 C 5.258237 5.901351 6.080873 4.717024 4.742106 17 H 6.350277 7.004879 7.145918 5.718429 5.659966 18 H 4.946990 5.751932 5.611828 4.509241 4.327912 19 C 5.354770 5.809610 6.267954 5.171095 5.443366 20 H 4.423572 4.800586 5.366072 4.450895 4.861097 21 H 5.986688 6.287260 6.985419 5.717158 6.115748 22 C 6.310739 6.827408 7.105310 6.333352 6.490568 23 H 7.335061 7.808640 8.168651 7.262893 7.432373 24 H 6.396533 7.069709 7.062649 6.381806 6.345814 25 C 6.332604 6.723253 7.083844 6.701108 6.974288 26 H 6.115083 6.325424 6.960258 6.536250 6.984391 27 H 7.430707 7.806970 8.153244 7.821126 8.070685 28 C 5.740281 6.224055 6.302168 6.345562 6.517793 29 H 6.291804 6.657621 6.795056 7.086716 7.325835 30 H 6.241596 6.873263 6.688453 6.756505 6.746136 31 C 4.278064 4.788350 4.835967 4.976208 5.193108 32 C 3.772280 3.968347 4.467897 4.656275 5.157911 33 C 3.771373 4.563614 4.144191 4.321463 4.264874 34 C 2.496186 2.577609 3.260339 3.531788 4.175837 35 H 4.634267 4.632749 5.367954 5.524102 6.124500 36 C 2.494427 3.423397 2.798024 3.079507 3.006227 37 H 4.629035 5.515371 4.882406 5.014227 4.749110 38 C 1.473822 2.138293 2.134141 2.493131 2.915525 39 H 2.708969 2.316653 3.510793 3.774007 4.616861 40 H 2.701638 3.786052 2.709260 2.984550 2.528573 6 7 8 9 10 6 H 0.000000 7 C 2.169668 0.000000 8 H 2.890520 1.122903 0.000000 9 H 2.271984 1.121457 1.800508 0.000000 10 C 3.292634 1.520849 2.166986 2.164236 0.000000 11 H 3.612387 2.162171 2.622134 3.080402 1.122023 12 H 3.364334 2.161096 3.082991 2.417927 1.122173 13 C 4.600650 2.530807 2.663292 2.877423 1.519741 14 H 5.195519 3.311096 3.649112 3.403952 2.160696 15 H 4.631113 2.521627 2.364641 2.599954 2.174143 16 C 5.639639 3.571771 3.399081 4.187185 2.537778 17 H 6.596397 4.542191 4.450713 5.032280 3.362795 18 H 5.526922 3.677867 3.611200 4.500653 2.555125 19 C 6.106233 4.017506 3.407320 4.636252 3.497122 20 H 5.389390 3.430630 2.623096 4.140485 3.301081 21 H 6.532487 4.396759 3.744879 4.774747 4.002912 22 C 7.348013 5.356041 4.723915 6.081148 4.749124 23 H 8.236491 6.162330 5.548984 6.768202 5.482534 24 H 7.448639 5.552343 5.087772 6.377128 4.737170 25 C 7.715378 5.903082 5.077504 6.684498 5.620905 26 H 7.466426 5.679294 4.722744 6.353633 5.649616 27 H 8.837965 7.009294 6.183704 7.767163 6.668592 28 C 7.404478 5.881470 5.116599 6.821472 5.681373 29 H 8.106298 6.717279 5.875351 7.639997 6.673733 30 H 7.857789 6.356685 5.741341 7.349518 5.929890 31 C 6.021835 4.689245 3.953218 5.682534 4.699304 32 C 5.565789 4.381633 3.453645 5.247875 4.822796 33 C 5.420841 4.269030 3.845885 5.364112 4.075400 34 C 4.335527 3.518759 2.673053 4.349008 4.309257 35 H 6.356943 5.128286 4.095485 5.870987 5.631284 36 C 4.149937 3.382185 3.167936 4.493228 3.458243 37 H 6.125984 4.952810 4.670394 6.049703 4.460068 38 C 3.423750 2.877717 2.453504 3.866258 3.559865 39 H 4.345169 3.774465 2.883133 4.383397 4.839774 40 H 4.005363 3.540975 3.661289 4.628739 3.416697 11 12 13 14 15 11 H 0.000000 12 H 1.798351 0.000000 13 C 2.181262 2.168506 0.000000 14 H 2.867045 2.256224 1.122825 0.000000 15 H 2.994785 2.862439 1.121524 1.797059 0.000000 16 C 2.541428 3.319663 1.519396 2.156468 2.173170 17 H 3.404471 3.905177 2.168071 2.260214 2.813337 18 H 2.066339 3.311487 2.180354 2.816875 3.026141 19 C 3.511576 4.475626 2.525489 3.347567 2.535393 20 H 3.285418 4.393485 2.742405 3.775362 2.595471 21 H 4.284087 4.901834 2.779204 3.424065 2.409521 22 C 4.491049 5.701745 3.871699 4.573437 4.032139 23 H 5.345274 6.356574 4.376058 4.882211 4.460158 24 H 4.262756 5.602255 4.034497 4.655573 4.477927 25 C 5.292928 6.674005 4.965064 5.823305 4.956682 26 H 5.495478 6.740202 4.979820 5.895349 4.725482 27 H 6.328413 7.694667 5.916350 6.688030 5.906739 28 C 5.111108 6.733204 5.415912 6.365530 5.565792 29 H 6.116577 7.744967 6.446442 7.424571 6.500892 30 H 5.213936 6.897125 5.695628 6.547312 6.040967 31 C 4.112883 5.760378 4.760694 5.809132 4.909670 32 C 4.485925 5.914402 4.940043 6.053851 4.802887 33 C 3.240734 5.011882 4.458669 5.436370 4.883301 34 C 4.079018 5.317059 4.771680 5.884032 4.599220 35 H 5.410741 6.740513 5.552914 6.648098 5.249573 36 C 2.654570 4.296195 4.277599 5.252923 4.689074 37 H 3.493307 5.283537 4.774011 5.620745 5.376565 38 C 3.149609 4.439151 4.407791 5.452854 4.506707 39 H 4.808523 5.794838 5.285928 6.372687 4.915632 40 H 2.469489 4.017947 4.470415 5.302322 5.060306 16 17 18 19 20 16 C 0.000000 17 H 1.121615 0.000000 18 H 1.123386 1.800649 0.000000 19 C 1.516272 2.160795 2.155944 0.000000 20 H 2.157370 3.089383 2.514851 1.123774 0.000000 21 H 2.167249 2.507682 3.092387 1.121139 1.804621 22 C 2.510969 2.753255 2.718474 1.516275 2.176159 23 H 3.048180 2.907484 3.469297 2.157586 3.033487 24 H 2.542992 2.674397 2.331744 2.179347 2.794896 25 C 3.771826 4.217225 3.834228 2.515728 2.553564 26 H 4.045597 4.605367 4.306946 2.589175 2.359727 27 H 4.638047 4.884119 4.715612 3.421204 3.626689 28 C 4.285575 4.910479 3.962852 3.336595 3.029784 29 H 5.369929 5.994428 5.079821 4.309445 3.911689 30 H 4.424490 4.901946 3.900028 3.769853 3.686973 31 C 3.953166 4.837534 3.543341 3.218268 2.515074 32 C 4.475602 5.465239 4.316889 3.568215 2.566300 33 C 3.749861 4.649091 3.009625 3.573755 2.993436 34 C 4.721853 5.815463 4.558450 4.122511 3.018109 35 H 5.052431 5.964445 5.058573 3.892910 2.966458 36 C 4.046405 5.061930 3.352299 4.132194 3.393093 37 H 3.865522 4.576523 2.935225 3.902177 3.606323 38 C 4.499780 5.606568 4.113097 4.359091 3.383805 39 H 5.433999 6.523515 5.420546 4.762521 3.640182 40 H 4.360611 5.292686 3.530034 4.776422 4.183599 21 22 23 24 25 21 H 0.000000 22 C 2.165604 0.000000 23 H 2.307260 1.121776 0.000000 24 H 3.039319 1.121844 1.800534 0.000000 25 C 3.049597 1.513133 2.152399 2.165770 0.000000 26 H 2.831599 2.167734 2.682371 3.071916 1.122244 27 H 3.784881 2.155238 2.302055 2.675538 1.122683 28 C 4.155405 2.538165 3.434318 2.619449 1.520343 29 H 5.003657 3.483491 4.233631 3.655981 2.156514 30 H 4.690592 2.753356 3.577756 2.375538 2.167258 31 C 4.127176 3.087659 4.165786 3.164392 2.482177 32 C 4.219947 3.821582 4.816739 4.213561 3.089454 33 C 4.629330 3.616396 4.730621 3.318477 3.505836 34 C 4.724156 4.766149 5.779850 5.102426 4.326806 35 H 4.328290 4.019835 4.863765 4.610905 3.011931 36 C 5.098203 4.606939 5.712224 4.395810 4.635258 37 H 5.015127 3.671058 4.714460 3.056142 3.737457 38 C 5.117604 5.092193 6.163288 5.171478 4.968801 39 H 5.166376 5.521837 6.456483 5.991411 5.028209 40 H 5.760900 5.277525 6.349449 4.900228 5.495340 26 27 28 29 30 26 H 0.000000 27 H 1.810121 0.000000 28 C 2.168105 2.146304 0.000000 29 H 2.526128 2.394140 1.124893 0.000000 30 H 3.099436 2.511661 1.123566 1.807269 0.000000 31 C 2.702602 3.424219 1.474113 2.134643 2.144225 32 C 2.755855 4.049983 2.491982 2.768168 3.424263 33 C 3.909434 4.440857 2.499172 3.279416 2.595888 34 C 3.940532 5.356393 3.770145 4.119111 4.570289 35 H 2.386178 3.809024 2.695730 2.657241 3.778071 36 C 4.820394 5.659348 3.774942 4.477551 3.987467 37 H 4.397896 4.520363 2.713592 3.546979 2.340376 38 C 4.829937 6.043899 4.279557 4.827963 4.803192 39 H 4.438661 6.018239 4.627270 4.847875 5.520026 40 H 5.777038 6.493042 4.636685 5.384683 4.653980 31 32 33 34 35 31 C 0.000000 32 C 1.402892 0.000000 33 C 1.402059 2.419828 0.000000 34 C 2.426345 1.393939 2.793211 0.000000 35 H 2.149309 1.076025 3.394675 2.144431 0.000000 36 C 2.425367 2.791956 1.394151 2.419669 3.867948 37 H 2.152090 3.396988 1.075912 3.869036 4.287071 38 C 2.810965 2.426238 2.426232 1.403237 3.400024 39 H 3.397811 2.141238 3.869074 1.075935 2.463531 40 H 3.398362 3.868018 2.143576 3.395273 4.943972 36 37 38 39 40 36 C 0.000000 37 H 2.141360 0.000000 38 C 1.401939 3.397393 0.000000 39 H 3.396758 4.944853 2.153146 0.000000 40 H 1.076131 2.461964 2.149112 4.287810 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): 0.7211730 0.4740752 0.3327022 Leave Link 202 at Thu May 7 12:24:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:24:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 557.024351549 ECS= 6.590354001 EG= 0.703122532 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.317828082 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 651.7576795908 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:24:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:24:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:24:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:24:57 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.163805059892184E-01 DIIS: error= 1.31D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.163805059892184E-01 IErMin= 1 ErrMin= 1.31D-02 ErrMax= 1.31D-02 EMaxC= 1.00D-01 BMatC= 6.58D-03 BMatP= 6.58D-03 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-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-03 MaxDP=3.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.402096083702190E-01 Delta-E= -0.023829102381 Rises=F Damp=F DIIS: error= 5.70D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.402096083702190E-01 IErMin= 2 ErrMin= 5.70D-03 ErrMax= 5.70D-03 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 6.58D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.70D-02 Coeff-Com: -0.593D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.559D+00 0.156D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.16D-03 MaxDP=2.24D-02 DE=-2.38D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.453883031254918E-01 Delta-E= -0.005178694755 Rises=F Damp=F DIIS: error= 7.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.453883031254918E-01 IErMin= 3 ErrMin= 7.82D-04 ErrMax= 7.82D-04 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 1.05D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.82D-03 Coeff-Com: 0.183D+00-0.594D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.182D+00-0.589D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=3.96D-03 DE=-5.18D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.454998927972383E-01 Delta-E= -0.000111589672 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.454998927972383E-01 IErMin= 4 ErrMin= 6.58D-05 ErrMax= 6.58D-05 EMaxC= 1.00D-01 BMatC= 3.41D-07 BMatP= 2.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-01 0.252D+00-0.656D+00 0.148D+01 Coeff: -0.764D-01 0.252D+00-0.656D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=4.15D-04 DE=-1.12D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.455018212834375E-01 Delta-E= -0.000001928486 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.455018212834375E-01 IErMin= 5 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 3.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01-0.702D-01 0.187D+00-0.544D+00 0.141D+01 Coeff: 0.212D-01-0.702D-01 0.187D+00-0.544D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=6.91D-05 DE=-1.93D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.455019009813213E-01 Delta-E= -0.000000079698 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.455019009813213E-01 IErMin= 6 ErrMin= 2.10D-06 ErrMax= 2.10D-06 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 1.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.135D-01-0.364D-01 0.120D+00-0.457D+00 0.136D+01 Coeff: -0.406D-02 0.135D-01-0.364D-01 0.120D+00-0.457D+00 0.136D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=1.85D-05 DE=-7.97D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.455019050701821E-01 Delta-E= -0.000000004089 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.455019050701821E-01 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 5.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-03-0.129D-02 0.363D-02-0.153D-01 0.915D-01-0.479D+00 Coeff-Com: 0.140D+01 Coeff: 0.386D-03-0.129D-02 0.363D-02-0.153D-01 0.915D-01-0.479D+00 Coeff: 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=9.39D-06 DE=-4.09D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.455019057097843E-01 Delta-E= -0.000000000640 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.455019057097843E-01 IErMin= 8 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.325D-03-0.108D-02 0.286D-02-0.821D-02 0.164D-01 0.601D-01 Coeff-Com: -0.822D+00 0.175D+01 Coeff: 0.325D-03-0.108D-02 0.286D-02-0.821D-02 0.164D-01 0.601D-01 Coeff: -0.822D+00 0.175D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=7.10D-06 DE=-6.40D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.455019059434107E-01 Delta-E= -0.000000000234 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.455019059434107E-01 IErMin= 9 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-03 0.333D-03-0.876D-03 0.269D-02-0.909D-02 0.309D-01 Coeff-Com: 0.120D-01-0.514D+00 0.148D+01 Coeff: -0.101D-03 0.333D-03-0.876D-03 0.269D-02-0.909D-02 0.309D-01 Coeff: 0.120D-01-0.514D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=3.09D-06 DE=-2.34D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.455019059825190E-01 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.455019059825190E-01 IErMin=10 ErrMin= 5.58D-08 ErrMax= 5.58D-08 EMaxC= 1.00D-01 BMatC= 4.79D-13 BMatP= 3.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-05-0.910D-05 0.286D-04-0.116D-03 0.463D-03-0.139D-02 Coeff-Com: 0.261D-01-0.199D-01-0.330D+00 0.132D+01 Coeff: 0.240D-05-0.910D-05 0.286D-04-0.116D-03 0.463D-03-0.139D-02 Coeff: 0.261D-01-0.199D-01-0.330D+00 0.132D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=9.37D-07 DE=-3.91D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.455019059849064E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.455019059849064E-01 IErMin=11 ErrMin= 1.29D-08 ErrMax= 1.29D-08 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 4.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-05 0.133D-04-0.368D-04 0.127D-03-0.402D-03 0.216D-03 Coeff-Com: 0.105D-02 0.519D-02-0.910D-02-0.247D+00 0.125D+01 Coeff: -0.392D-05 0.133D-04-0.368D-04 0.127D-03-0.402D-03 0.216D-03 Coeff: 0.105D-02 0.519D-02-0.910D-02-0.247D+00 0.125D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=2.32D-07 DE=-2.39D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.455019059853612E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.62D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.455019059853612E-01 IErMin=12 ErrMin= 3.62D-09 ErrMax= 3.62D-09 EMaxC= 1.00D-01 BMatC= 2.86D-15 BMatP= 3.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D-06-0.104D-05 0.309D-05-0.155D-04 0.695D-04-0.105D-03 Coeff-Com: 0.131D-03-0.145D-02 0.540D-02 0.382D-01-0.351D+00 0.131D+01 Coeff: 0.285D-06-0.104D-05 0.309D-05-0.155D-04 0.695D-04-0.105D-03 Coeff: 0.131D-03-0.145D-02 0.540D-02 0.382D-01-0.351D+00 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.48D-09 MaxDP=3.73D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=2.48D-09 MaxDP=3.73D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.455019059854E-01 A.U. after 13 cycles Convg = 0.2483D-08 -V/T = 0.9997 KE=-1.436734168123D+02 PE=-1.100449802101D+03 EE= 5.923200374169D+02 Leave Link 502 at Thu May 7 12:24:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:24:57 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:24:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:24:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.77183889D-02-1.99962264D-04-5.56529373D-02 Cartesian Forces: Max 0.017737192 RMS 0.005213281 Leave Link 716 at Thu May 7 12:24:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:24:58 2009, MaxMem= 157286400 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 203.2294205460 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:24:58 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.414D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:24:58 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:24:59 2009, MaxMem= 157286400 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= -231.084882593339 Leave Link 401 at Thu May 7 12:25:00 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:25:04 2009, MaxMem= 157286400 cpu: 4.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000094 CU -0.000331 UV -0.000090 TOTAL -230.774584 ITN= 1 MaxIt= 64 E= -230.7740689651 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747142679 DE=-6.45D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747914179 DE=-7.72D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748059478 DE=-1.45D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748117645 DE=-5.82D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748132864 DE=-1.52D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7748135914 DE=-3.05D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7748136912 DE=-9.98D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7748137329 DE=-4.18D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7748137525 DE=-1.96D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7748137626 DE=-1.00D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7748137680 DE=-5.43D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748137711 ( 1) 0.9384767 ( 3)-0.1532699 ( 69)-0.1482530 ( 28) 0.1384998 ( 24)-0.1157373 ( 21)-0.1115519 ( 64)-0.1112012 ( 101)-0.0420163 ( 29)-0.0415826 ( 60)-0.0390646 ( 110) 0.0336578 ( 31)-0.0335222 ( 11)-0.0332483 ( 26) 0.0331730 ( 40)-0.0329168 ( 14)-0.0328215 ( 78)-0.0318147 ( 105) 0.0262598 ( 154)-0.0258087 ( 98) 0.0142826 ( 171) 0.0141381 ( 57)-0.0135499 ( 74)-0.0133665 ( 150)-0.0123352 ( 32) 0.0111298 ( 93)-0.0109283 ( 112) 0.0109274 ( 126) 0.0107510 ( 157) 0.0103124 ( 116) 0.0101359 ( 153) 0.0097792 ( 135) 0.0092811 ( 158) 0.0089366 ( 114) 0.0075459 ( 67) 0.0074703 ( 55) 0.0072700 ( 66)-0.0071924 ( 146) 0.0071023 ( 122)-0.0069947 ( 84)-0.0062399 ( 51) 0.0062047 ( 61)-0.0057820 ( 139)-0.0057582 ( 175)-0.0048518 ( 108) 0.0042321 ( 119) 0.0039092 ( 133) 0.0018027 ( 162) 0.0017851 ( 70) 0.0003712 ( 113) 0.0003584 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195890D+01 2 -0.129013D-06 0.189855D+01 3 0.129329D-07 0.131344D-07 0.189545D+01 4 -0.257129D-06 -0.166457D-06 0.556389D-07 0.105940D+00 5 0.514849D-07 -0.389159D-07 -0.623898D-06 -0.106207D-07 0.384327D-01 6 0.696909D-07 0.355173D-07 0.966045D-07 0.142648D-07 -0.171240D-06 6 6 0.102730D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:25:33 2009, MaxMem= 157286400 cpu: 29.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:25:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433293 TIMES. Leave Link 702 at Thu May 7 12:25:37 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876348 KCalc= 0 KAssym= 607986 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:25:45 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.75824405D-02 8.59681932D-03-5.72771605D-02 Cartesian Forces: Max 0.013340827 RMS 0.002532671 Leave Link 716 at Thu May 7 12:25:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:25:45 2009, MaxMem= 157286400 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= 85.934325439 ECS= 2.333730470 EG= 0.202914847 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.470970756 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 119.7553925907 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:25:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:25:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:25:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:25:46 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.403605619484750E-01 DIIS: error= 2.48D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.403605619484750E-01 IErMin= 1 ErrMin= 2.48D-03 ErrMax= 2.48D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.96D-04 MaxDP=5.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.394031805550696E-01 Delta-E= -0.000957381393 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.394031805550696E-01 IErMin= 2 ErrMin= 1.05D-03 ErrMax= 1.05D-03 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 2.90D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02 Coeff-Com: -0.527D+00 0.153D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.521D+00 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.54D-04 MaxDP=3.54D-03 DE=-9.57D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392066459404390E-01 Delta-E= -0.000196534615 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392066459404390E-01 IErMin= 3 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.201D+00-0.672D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.201D+00-0.671D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=8.32D-04 DE=-1.97D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.391992399794390E-01 Delta-E= -0.000007405961 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.391992399794390E-01 IErMin= 4 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 1.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.368D+00-0.920D+00 0.166D+01 Coeff: -0.107D+00 0.368D+00-0.920D+00 0.166D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=2.11D-04 DE=-7.41D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.391988639997294E-01 Delta-E= -0.000000375980 Rises=F Damp=F DIIS: error= 4.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.391988639997294E-01 IErMin= 5 ErrMin= 4.61D-06 ErrMax= 4.61D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-01-0.104D+00 0.264D+00-0.552D+00 0.136D+01 Coeff: 0.304D-01-0.104D+00 0.264D+00-0.552D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=3.57D-05 DE=-3.76D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.391988550191229E-01 Delta-E= -0.000000008981 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.391988550191229E-01 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.696D-01-0.177D+00 0.380D+00-0.108D+01 0.183D+01 Coeff: -0.203D-01 0.696D-01-0.177D+00 0.380D+00-0.108D+01 0.183D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.84D-05 DE=-8.98D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.391988529995899E-01 Delta-E= -0.000000002020 Rises=F Damp=F DIIS: error= 7.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.391988529995899E-01 IErMin= 7 ErrMin= 7.32D-07 ErrMax= 7.32D-07 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.714D-02-0.245D-01 0.627D-01-0.136D+00 0.417D+00-0.114D+01 Coeff-Com: 0.181D+01 Coeff: 0.714D-02-0.245D-01 0.627D-01-0.136D+00 0.417D+00-0.114D+01 Coeff: 0.181D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.07D-05 DE=-2.02D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.391988525609435E-01 Delta-E= -0.000000000439 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.391988525609435E-01 IErMin= 8 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 2.68D-12 BMatP= 2.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-03 0.146D-02-0.375D-02 0.868D-02-0.361D-01 0.249D+00 Coeff-Com: -0.776D+00 0.156D+01 Coeff: -0.426D-03 0.146D-02-0.375D-02 0.868D-02-0.361D-01 0.249D+00 Coeff: -0.776D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.67D-07 MaxDP=3.34D-06 DE=-4.39D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.391988525259706E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.391988525259706E-01 IErMin= 9 ErrMin= 4.96D-08 ErrMax= 4.96D-08 EMaxC= 1.00D-01 BMatC= 2.38D-13 BMatP= 2.68D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-03 0.193D-02-0.493D-02 0.102D-01-0.259D-01 0.484D-02 Coeff-Com: 0.153D+00-0.671D+00 0.153D+01 Coeff: -0.562D-03 0.193D-02-0.493D-02 0.102D-01-0.259D-01 0.484D-02 Coeff: 0.153D+00-0.671D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=7.95D-07 DE=-3.50D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.391988525233842E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.391988525233842E-01 IErMin=10 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.00D-14 BMatP= 2.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.806D-03 0.206D-02-0.429D-02 0.112D-01-0.103D-01 Coeff-Com: -0.301D-01 0.188D+00-0.584D+00 0.143D+01 Coeff: 0.235D-03-0.806D-03 0.206D-02-0.429D-02 0.112D-01-0.103D-01 Coeff: -0.301D-01 0.188D+00-0.584D+00 0.143D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=1.07D-07 DE=-2.59D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.391988525233558E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.55D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.391988525233558E-01 IErMin=11 ErrMin= 2.55D-09 ErrMax= 2.55D-09 EMaxC= 1.00D-01 BMatC= 4.35D-16 BMatP= 1.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-04 0.253D-03-0.647D-03 0.135D-02-0.358D-02 0.417D-02 Coeff-Com: 0.618D-02-0.516D-01 0.177D+00-0.573D+00 0.144D+01 Coeff: -0.738D-04 0.253D-03-0.647D-03 0.135D-02-0.358D-02 0.417D-02 Coeff: 0.618D-02-0.516D-01 0.177D+00-0.573D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.23D-09 MaxDP=1.48D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=3.23D-09 MaxDP=1.48D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.391988525234E-01 A.U. after 12 cycles Convg = 0.3230D-08 -V/T = 1.0008 KE=-4.958821419674D+01 PE=-1.690177673416D+02 EE= 9.888978780020D+01 Leave Link 502 at Thu May 7 12:25:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:25:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:25:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:25:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.31000995D-02 9.92345753D-03-6.60792104D-02 Cartesian Forces: Max 0.027221627 RMS 0.007090477 Leave Link 716 at Thu May 7 12:25:47 2009, MaxMem= 157286400 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: 0.039198852523 ONIOM: gridpoint 2 method: high system: model energy: -230.774813771057 ONIOM: gridpoint 3 method: low system: real energy: -0.045501905985 ONIOM: extrapolated energy = -230.859514529566 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 4.22007299D-02-1.52660047D-03-4.68508874D-02 ONIOM: Dipole moment (Debye): X= 0.1073 Y= -0.0039 Z= -0.1191 Tot= 0.1603 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:25:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.22007299D-02-1.52660047D-03-4.68508874D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206292 -0.000086869 -0.000151101 2 1 0.000255727 0.000300541 -0.000044976 3 1 -0.000068440 -0.000038926 -0.000179606 4 6 0.000569433 0.000031721 0.000285867 5 1 0.000304101 0.000021942 0.000128490 6 1 -0.000055691 -0.000158434 -0.000021337 7 6 0.000453144 0.001639350 -0.000712540 8 1 0.000026946 -0.000093106 -0.000055508 9 1 -0.000092749 0.000220646 -0.000157420 10 6 -0.001145857 -0.002675547 -0.001276195 11 1 0.000085119 -0.000000393 0.000929627 12 1 0.000009314 -0.000147281 -0.000136464 13 6 -0.000696726 0.000687634 0.000841290 14 1 -0.000354905 0.000121710 0.000046641 15 1 0.000189548 -0.000291649 -0.000011224 16 6 0.000665144 -0.000423373 0.000120166 17 1 0.000489721 -0.000262266 -0.000333777 18 1 0.000355410 0.000374108 -0.000303392 19 6 -0.001468348 0.001445689 -0.002980191 20 1 -0.000192096 0.000113150 -0.000115893 21 1 0.000112408 -0.000300095 -0.000102766 22 6 0.000714722 0.000004094 -0.001207607 23 1 0.000712030 0.000727689 -0.000384341 24 1 -0.000595406 -0.000134631 -0.000000064 25 6 0.002080526 -0.000505934 0.002821017 26 1 0.000509471 0.000013047 0.000309117 27 1 0.000497372 -0.000319634 0.000082621 28 6 -0.001519345 -0.000591177 0.000679906 29 1 -0.000565741 -0.000037401 0.000015686 30 1 -0.000157098 -0.000066085 0.000058608 31 6 -0.000374307 0.000242204 0.001151048 32 6 -0.000485645 0.000069084 -0.000190465 33 6 0.000006443 0.000088003 0.000531988 34 6 0.000326680 0.000159002 0.000022387 35 1 -0.000322175 -0.000161949 -0.000152448 36 6 -0.000176483 0.000240860 0.000354502 37 1 0.000089670 0.000012829 0.000008424 38 6 0.000054317 -0.000207437 0.000086857 39 1 -0.000055410 0.000003388 -0.000031232 40 1 0.000025470 -0.000014505 0.000074307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980191 RMS 0.000676319 Leave Link 716 at Thu May 7 12:25:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004594964 RMS 0.000564910 Search for a local minimum. Step number 23 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56491D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -9.79D-04 DEPred=-8.76D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 7.30D-01 DXNew= 5.0454D+00 2.1890D+00 Trust test= 1.12D+00 RLast= 7.30D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00063 0.00173 0.00280 0.00292 0.00511 Eigenvalues --- 0.00645 0.00972 0.01071 0.01618 0.01694 Eigenvalues --- 0.01800 0.01881 0.01925 0.02164 0.02273 Eigenvalues --- 0.02354 0.02433 0.02728 0.03156 0.03417 Eigenvalues --- 0.03518 0.03635 0.03969 0.04284 0.04476 Eigenvalues --- 0.04500 0.04660 0.04764 0.04825 0.04866 Eigenvalues --- 0.05036 0.05054 0.05165 0.05338 0.05880 Eigenvalues --- 0.06265 0.06454 0.07796 0.08092 0.08248 Eigenvalues --- 0.08277 0.08332 0.08513 0.08572 0.08599 Eigenvalues --- 0.08821 0.09154 0.09291 0.09537 0.09962 Eigenvalues --- 0.12036 0.12157 0.12307 0.12337 0.12699 Eigenvalues --- 0.12888 0.13341 0.14164 0.15950 0.15996 Eigenvalues --- 0.16011 0.16082 0.16307 0.20310 0.20684 Eigenvalues --- 0.21557 0.22091 0.22594 0.22889 0.23199 Eigenvalues --- 0.24230 0.24408 0.25751 0.26857 0.27717 Eigenvalues --- 0.28100 0.28546 0.29579 0.30537 0.32360 Eigenvalues --- 0.33680 0.36182 0.36705 0.36815 0.37035 Eigenvalues --- 0.37071 0.37140 0.37179 0.37218 0.37225 Eigenvalues --- 0.37229 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37246 0.37260 0.37284 Eigenvalues --- 0.37347 0.37379 0.37662 0.38123 0.39927 Eigenvalues --- 0.40482 0.41948 0.44319 0.46427 0.47211 Eigenvalues --- 0.49911 0.50938 0.56400 0.621961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.83451486D-04. DIIS coeffs: 1.88463 -0.88463 Iteration 1 RMS(Cart)= 0.13897449 RMS(Int)= 0.04160931 Iteration 2 RMS(Cart)= 0.07256888 RMS(Int)= 0.00382903 Iteration 3 RMS(Cart)= 0.00376479 RMS(Int)= 0.00297923 Iteration 4 RMS(Cart)= 0.00001449 RMS(Int)= 0.00297922 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00297922 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12469 -0.00032 -0.00104 -0.00255 -0.00359 2.12111 R2 2.12480 -0.00003 0.00054 -0.00057 -0.00004 2.12477 R3 2.88051 0.00030 0.00116 0.00128 0.00359 2.88410 R4 2.78512 0.00040 0.00084 0.00927 0.01181 2.79693 R5 2.12133 -0.00003 0.00118 -0.00084 0.00034 2.12167 R6 2.11983 0.00011 -0.00097 -0.00242 -0.00339 2.11643 R7 2.87258 -0.00013 0.00170 -0.00890 -0.00749 2.86509 R8 2.12198 0.00004 -0.00075 -0.00190 -0.00265 2.11933 R9 2.11925 0.00006 -0.00175 -0.00401 -0.00576 2.11349 R10 2.87399 -0.00227 0.00654 -0.00572 0.00024 2.87423 R11 2.12032 0.00077 -0.00231 -0.00331 -0.00561 2.11470 R12 2.12060 0.00002 0.00001 -0.00114 -0.00112 2.11948 R13 2.87189 0.00001 0.00123 -0.00192 -0.00140 2.87049 R14 2.12183 -0.00007 0.00275 0.00235 0.00510 2.12693 R15 2.11937 0.00032 -0.00144 -0.00232 -0.00375 2.11562 R16 2.87124 0.00029 -0.00176 0.00096 -0.00244 2.86880 R17 2.11955 0.00032 -0.00102 -0.00184 -0.00286 2.11668 R18 2.12289 -0.00018 0.00159 0.00001 0.00160 2.12450 R19 2.86534 -0.00052 0.00134 0.00312 0.00316 2.86850 R20 2.12362 0.00005 -0.00038 0.00014 -0.00024 2.12338 R21 2.11865 0.00029 -0.00259 -0.00290 -0.00550 2.11315 R22 2.86535 0.00300 -0.00690 -0.00585 -0.01434 2.85100 R23 2.11985 0.00083 -0.00196 -0.00117 -0.00314 2.11671 R24 2.11998 0.00005 0.00204 0.00197 0.00400 2.12398 R25 2.85941 0.00459 -0.00691 -0.00035 -0.00846 2.85095 R26 2.12073 -0.00016 -0.00215 -0.00344 -0.00559 2.11514 R27 2.12156 0.00045 -0.00061 -0.00083 -0.00144 2.12012 R28 2.87303 0.00313 0.00014 0.00369 0.00371 2.87675 R29 2.12574 0.00000 -0.00010 -0.00067 -0.00077 2.12497 R30 2.12323 -0.00006 -0.00073 -0.00380 -0.00453 2.11870 R31 2.78567 0.00009 0.00726 -0.00332 0.00553 2.79120 R32 2.65108 0.00038 0.00160 0.00119 0.00382 2.65490 R33 2.64951 -0.00006 -0.00023 -0.00240 -0.00290 2.64661 R34 2.63416 -0.00029 0.00017 0.00079 0.00323 2.63739 R35 2.03339 -0.00010 -0.00040 -0.00062 -0.00102 2.03238 R36 2.63456 0.00014 0.00085 0.00017 0.00041 2.63497 R37 2.03318 0.00004 -0.00004 -0.00039 -0.00043 2.03275 R38 2.65173 -0.00025 0.00039 0.00107 0.00272 2.65446 R39 2.03322 0.00002 -0.00027 -0.00037 -0.00064 2.03259 R40 2.64928 0.00041 -0.00113 -0.00120 -0.00269 2.64659 R41 2.03359 -0.00005 0.00028 0.00006 0.00034 2.03393 A1 1.86444 0.00017 0.00052 -0.00103 -0.00165 1.86279 A2 1.90128 -0.00064 0.00061 0.00086 0.00459 1.90587 A3 1.92066 -0.00003 0.00037 0.00189 0.00500 1.92566 A4 1.89607 -0.00002 0.00179 -0.00276 0.00089 1.89696 A5 1.91491 -0.00038 -0.00182 -0.00092 -0.00018 1.91473 A6 1.96365 0.00086 -0.00133 0.00177 -0.00836 1.95529 A7 1.89737 -0.00030 0.00058 0.00215 0.00233 1.89970 A8 1.88655 -0.00026 0.00196 0.00474 0.01023 1.89678 A9 1.98532 0.00088 -0.00572 -0.00815 -0.01897 1.96635 A10 1.86159 0.00025 -0.00108 0.00028 -0.00161 1.85998 A11 1.91761 -0.00011 0.00454 0.00069 0.00689 1.92450 A12 1.91113 -0.00050 -0.00007 0.00086 0.00215 1.91328 A13 1.92173 -0.00007 -0.00549 -0.00479 -0.01056 1.91117 A14 1.91357 0.00018 0.00167 0.00516 0.00859 1.92216 A15 1.95529 -0.00016 0.00239 -0.01156 -0.01172 1.94358 A16 1.86206 0.00002 -0.00089 0.00406 0.00278 1.86484 A17 1.90549 0.00011 0.00005 0.00365 0.00234 1.90782 A18 1.90325 -0.00006 0.00220 0.00433 0.00929 1.91254 A19 1.89992 -0.00018 -0.00496 -0.01423 -0.02107 1.87884 A20 1.89833 -0.00032 0.00133 0.00198 0.00643 1.90475 A21 1.96663 0.00062 0.00418 0.00266 0.00477 1.97140 A22 1.85904 0.00029 0.00003 0.00129 0.00101 1.86006 A23 1.92703 -0.00050 -0.00120 0.00465 0.00308 1.93011 A24 1.90957 0.00007 0.00042 0.00350 0.00542 1.91500 A25 1.89843 0.00001 0.00254 -0.00112 0.00517 1.90361 A26 1.91786 -0.00019 0.00446 0.00197 0.00886 1.92672 A27 1.97638 0.00009 -0.00422 0.00940 -0.00515 1.97124 A28 1.85694 0.00008 -0.00356 -0.00486 -0.01001 1.84693 A29 1.89319 0.00002 0.00373 0.00123 0.01056 1.90375 A30 1.91695 -0.00001 -0.00288 -0.00745 -0.00962 1.90733 A31 1.90996 0.00043 0.00330 0.00120 0.01106 1.92102 A32 1.92480 -0.00026 -0.00137 -0.00321 -0.00191 1.92289 A33 1.96518 -0.00035 0.00024 0.00117 -0.01418 1.95101 A34 1.86151 -0.00005 -0.00307 -0.00653 -0.01199 1.84952 A35 1.90383 0.00009 -0.00126 -0.00328 0.00097 1.90480 A36 1.89555 0.00016 0.00196 0.01023 0.01624 1.91179 A37 1.89707 -0.00020 0.00719 0.01385 0.01630 1.91337 A38 1.91302 -0.00030 0.00329 0.00347 0.00484 1.91785 A39 1.95109 0.00069 -0.00613 -0.00628 -0.00171 1.94938 A40 1.86755 0.00009 0.00043 0.00035 0.00232 1.86987 A41 1.92241 -0.00059 -0.01011 -0.01308 -0.02822 1.89418 A42 1.91079 0.00029 0.00568 0.00208 0.00654 1.91733 A43 1.89936 -0.00028 0.00356 0.00032 0.00952 1.90887 A44 1.92875 -0.00102 0.00470 -0.00988 -0.00200 1.92675 A45 1.95978 0.00174 -0.01678 0.01116 -0.02029 1.93948 A46 1.86299 0.00026 -0.00186 -0.00333 -0.00753 1.85546 A47 1.89607 -0.00022 0.00568 0.00524 0.01662 1.91269 A48 1.91400 -0.00054 0.00549 -0.00392 0.00467 1.91868 A49 1.91626 -0.00047 0.00833 0.00631 0.01505 1.93131 A50 1.89897 0.00029 0.00346 0.00025 0.00785 1.90682 A51 1.98252 0.00039 -0.01778 -0.00133 -0.02716 1.95536 A52 1.87579 -0.00021 0.00171 -0.00192 -0.00155 1.87424 A53 1.90825 -0.00016 0.00046 -0.00399 -0.00214 1.90612 A54 1.87876 0.00014 0.00478 0.00052 0.00896 1.88772 A55 1.89011 0.00037 0.00064 0.00096 0.00381 1.89392 A56 1.90578 -0.00002 0.00017 -0.00092 0.00288 1.90867 A57 1.95420 0.00028 -0.00742 0.00485 -0.01279 1.94141 A58 1.86725 0.00001 -0.00014 0.00153 0.00005 1.86730 A59 1.91474 -0.00005 0.00187 -0.00094 0.00591 1.92065 A60 1.92930 -0.00057 0.00512 -0.00551 0.00074 1.93005 A61 2.09463 0.00115 -0.00027 0.00347 0.00744 2.10207 A62 2.10569 -0.00104 0.00207 -0.00233 -0.00396 2.10172 A63 2.08116 -0.00014 -0.00152 -0.00087 -0.00307 2.07809 A64 2.10044 0.00009 0.00141 0.00013 0.00120 2.10164 A65 2.08830 0.00034 0.00018 0.00260 0.00287 2.09118 A66 2.09354 -0.00044 -0.00118 -0.00241 -0.00356 2.08998 A67 2.09981 0.00000 0.00066 0.00099 0.00247 2.10228 A68 2.09426 -0.00007 -0.00001 -0.00155 -0.00197 2.09228 A69 2.08832 0.00006 -0.00044 0.00069 -0.00024 2.08808 A70 2.09985 0.00013 -0.00020 0.00050 0.00023 2.10009 A71 2.08840 -0.00001 0.00028 -0.00049 -0.00026 2.08814 A72 2.09422 -0.00013 0.00022 0.00016 0.00037 2.09459 A73 2.10120 -0.00002 0.00100 0.00120 0.00288 2.10408 A74 2.09167 -0.00004 0.00052 -0.00019 -0.00015 2.09152 A75 2.08924 0.00006 -0.00101 -0.00077 -0.00221 2.08703 A76 2.10044 -0.00026 0.00319 0.00572 0.01299 2.11343 A77 2.09954 0.00036 -0.00222 -0.00275 -0.00881 2.09073 A78 2.08067 -0.00010 -0.00013 -0.00158 -0.00253 2.07814 D1 2.74424 0.00009 0.02975 0.09780 0.12894 2.87318 D2 0.72994 0.00009 0.02968 0.09384 0.12413 0.85407 D3 -1.39639 0.00033 0.03212 0.09470 0.12659 -1.26980 D4 0.71936 0.00025 0.02783 0.10007 0.12791 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0.02786 0.03045 0.07596 D24 2.16107 0.00004 0.00777 0.02924 0.04030 2.20137 D25 0.76362 -0.00008 -0.01770 -0.00942 -0.02856 0.73506 D26 -1.25534 -0.00015 -0.01578 -0.00433 -0.02182 -1.27716 D27 2.90740 -0.00042 -0.01995 -0.01189 -0.03647 2.87093 D28 -1.36975 0.00005 -0.01237 0.00181 -0.00916 -1.37891 D29 2.89448 -0.00002 -0.01044 0.00690 -0.00243 2.89205 D30 0.77403 -0.00029 -0.01462 -0.00066 -0.01707 0.75695 D31 2.88512 0.00000 -0.01255 -0.00750 -0.01907 2.86605 D32 0.86616 -0.00007 -0.01063 -0.00241 -0.01234 0.85383 D33 -1.25429 -0.00034 -0.01480 -0.00997 -0.02698 -1.28127 D34 2.20822 -0.00005 -0.09050 -0.19801 -0.28424 1.92397 D35 0.18188 -0.00005 -0.09014 -0.19263 -0.28014 -0.09826 D36 -1.96884 0.00004 -0.08673 -0.19112 -0.27057 -2.23941 D37 -1.94644 -0.00022 -0.09484 -0.21113 -0.30586 -2.25229 D38 2.31041 -0.00022 -0.09448 -0.20575 -0.30175 2.00866 D39 0.15969 -0.00012 -0.09107 -0.20425 -0.29218 -0.13249 D40 0.09416 -0.00011 -0.09525 -0.20475 -0.29954 -0.20538 D41 -1.93218 -0.00011 -0.09488 -0.19937 -0.29543 -2.22761 D42 2.20029 -0.00002 -0.09147 -0.19786 -0.28587 1.91443 D43 -2.32774 -0.00032 -0.01241 -0.12032 -0.13573 -2.46347 D44 -0.28522 -0.00028 -0.01498 -0.12941 -0.14487 -0.43009 D45 1.83509 -0.00050 -0.01329 -0.11778 -0.13517 1.69991 D46 -0.21864 -0.00023 -0.00930 -0.11480 -0.12510 -0.34375 D47 1.82388 -0.00019 -0.01187 -0.12390 -0.13425 1.68963 D48 -2.33900 -0.00042 -0.01018 -0.11226 -0.12455 -2.46355 D49 1.80423 -0.00013 -0.01303 -0.12400 -0.13644 1.66779 D50 -2.43644 -0.00009 -0.01560 -0.13309 -0.14558 -2.58202 D51 -0.31613 -0.00031 -0.01391 -0.12145 -0.13588 -0.45201 D52 -0.99223 0.00059 0.06162 0.13950 0.20435 -0.78788 D53 1.04337 0.00042 0.06798 0.14972 0.21939 1.26276 D54 -3.11789 0.00103 0.07337 0.15057 0.22989 -2.88801 D55 -3.11607 0.00022 0.05816 0.13950 0.19905 -2.91703 D56 -1.08047 0.00004 0.06452 0.14972 0.21408 -0.86639 D57 1.04145 0.00065 0.06991 0.15057 0.22458 1.26603 D58 1.14462 0.00014 0.06142 0.14344 0.20386 1.34849 D59 -3.10296 -0.00004 0.06778 0.15366 0.21890 -2.88406 D60 -0.98104 0.00058 0.07317 0.15450 0.22940 -0.75164 D61 -1.64542 0.00038 0.14186 0.25124 0.38972 -1.25570 D62 0.39489 -0.00006 0.14436 0.24174 0.38507 0.77997 D63 2.53804 -0.00027 0.14299 0.23738 0.37552 2.91356 D64 2.52675 0.00058 0.14388 0.24687 0.38941 2.91616 D65 -1.71612 0.00015 0.14639 0.23736 0.38476 -1.33136 D66 0.42702 -0.00006 0.14501 0.23301 0.37521 0.80223 D67 0.47779 0.00065 0.14588 0.25290 0.39924 0.87703 D68 2.51810 0.00022 0.14839 0.24339 0.39459 2.91269 D69 -1.62194 0.00001 0.14702 0.23904 0.38504 -1.23690 D70 0.58417 0.00051 -0.07933 -0.03172 -0.11001 0.47417 D71 2.63260 0.00017 -0.07062 -0.03030 -0.09843 2.53417 D72 -1.55840 0.00080 -0.07362 -0.03032 -0.09915 -1.65754 D73 -1.51746 -0.00009 -0.07703 -0.04270 -0.12006 -1.63752 D74 0.53096 -0.00044 -0.06832 -0.04127 -0.10849 0.42248 D75 2.62315 0.00019 -0.07132 -0.04129 -0.10920 2.51395 D76 2.73561 0.00002 -0.08097 -0.03950 -0.12318 2.61243 D77 -1.49915 -0.00032 -0.07227 -0.03807 -0.11160 -1.61075 D78 0.59304 0.00031 -0.07526 -0.03809 -0.11231 0.48072 D79 -2.98471 -0.00071 -0.04938 -0.11179 -0.16498 3.13350 D80 -0.95733 -0.00051 -0.04909 -0.10993 -0.16124 -1.11856 D81 1.18513 -0.00107 -0.04746 -0.11431 -0.16685 1.01829 D82 1.15151 -0.00026 -0.04798 -0.11605 -0.16404 0.98747 D83 -3.10430 -0.00006 -0.04770 -0.11419 -0.16029 3.01860 D84 -0.96184 -0.00062 -0.04606 -0.11857 -0.16590 -1.12774 D85 -0.88109 0.00000 -0.05286 -0.11195 -0.16600 -1.04708 D86 1.14629 0.00019 -0.05258 -0.11009 -0.16225 0.98404 D87 -2.99444 -0.00036 -0.05094 -0.11447 -0.16786 3.12089 D88 1.13320 0.00007 0.06322 0.05904 0.12084 1.25404 D89 -1.94517 0.00049 0.05829 0.05414 0.11302 -1.83216 D90 -0.96585 -0.00054 0.06598 0.05531 0.12040 -0.84545 D91 2.23896 -0.00012 0.06105 0.05041 0.11258 2.35154 D92 -3.02094 -0.00017 0.06196 0.05731 0.11624 -2.90469 D93 0.18387 0.00025 0.05702 0.05242 0.10842 0.29229 D94 -3.01494 0.00078 -0.01589 -0.01001 -0.02225 -3.03719 D95 0.08094 0.00048 -0.00649 -0.00194 -0.00653 0.07440 D96 0.06432 0.00033 -0.01089 -0.00524 -0.01457 0.04975 D97 -3.12298 0.00003 -0.00148 0.00282 0.00114 -3.12184 D98 3.02008 -0.00077 0.01251 0.00935 0.01880 3.03888 D99 -0.07847 -0.00036 0.00715 0.00572 0.01110 -0.06737 D100 -0.05878 -0.00040 0.00756 0.00434 0.01070 -0.04807 D101 3.12585 0.00000 0.00221 0.00071 0.00301 3.12886 D102 -0.00636 0.00005 0.00224 0.00228 0.00414 -0.00222 D103 3.09471 -0.00021 0.00995 0.00716 0.01555 3.11025 D104 -3.10210 0.00033 -0.00724 -0.00594 -0.01173 -3.11384 D105 -0.00103 0.00007 0.00047 -0.00106 -0.00033 -0.00136 D106 -0.00475 0.00011 0.00444 -0.00053 0.00353 -0.00122 D107 -3.09652 0.00027 -0.00604 -0.00587 -0.01067 -3.10719 D108 3.09395 -0.00030 0.00979 0.00303 0.01117 3.10511 D109 0.00218 -0.00013 -0.00069 -0.00232 -0.00304 -0.00085 D110 3.00809 -0.00033 0.02113 0.02239 0.04099 3.04908 D111 -0.05714 -0.00035 0.00965 0.00162 0.01012 -0.04702 D112 -0.09285 -0.00007 0.01339 0.01751 0.02956 -0.06329 D113 3.12511 -0.00009 0.00192 -0.00326 -0.00131 3.12380 D114 -3.00255 0.00028 -0.02472 -0.02360 -0.04532 -3.04788 D115 0.06271 0.00027 -0.01297 -0.00246 -0.01389 0.04883 D116 0.08928 0.00012 -0.01420 -0.01825 -0.03110 0.05818 D117 -3.12863 0.00011 -0.00245 0.00289 0.00034 -3.12830 Item Value Threshold Converged? Maximum Force 0.004595 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.940184 0.001800 NO RMS Displacement 0.193371 0.001200 NO Predicted change in Energy=-1.163711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:25:47 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.407478 1.554588 1.770598 2 1 0 -0.562732 0.476570 1.499215 3 1 0 -1.350018 1.899800 2.277229 4 6 0 -0.210942 2.369846 0.495442 5 1 0 -0.338103 3.458687 0.737938 6 1 0 -1.024690 2.106521 -0.227609 7 6 0 1.140206 2.129673 -0.149067 8 1 0 1.657784 1.281647 0.371248 9 1 0 1.008455 1.823001 -1.216509 10 6 0 2.015572 3.371570 -0.079843 11 1 0 1.892945 3.816723 0.939510 12 1 0 1.632549 4.132462 -0.809416 13 6 0 3.479352 3.081098 -0.363269 14 1 0 3.757796 3.530776 -1.356780 15 1 0 3.644828 1.979008 -0.469933 16 6 0 4.408731 3.626385 0.706102 17 1 0 5.337558 4.038096 0.234511 18 1 0 3.923295 4.489568 1.238241 19 6 0 4.793754 2.559707 1.715116 20 1 0 3.880191 1.980479 2.019217 21 1 0 5.504175 1.833237 1.248229 22 6 0 5.414377 3.160347 2.952123 23 1 0 6.440521 3.536988 2.707518 24 1 0 4.823188 4.053522 3.292752 25 6 0 5.500066 2.145420 4.065058 26 1 0 5.565363 1.108232 3.649396 27 1 0 6.433350 2.327308 4.660542 28 6 0 4.309814 2.232338 5.010134 29 1 0 4.429091 1.448558 5.807586 30 1 0 4.316561 3.227911 5.525703 31 6 0 3.037364 2.030191 4.287882 32 6 0 2.684811 0.757058 3.809733 33 6 0 2.197744 3.116847 4.012767 34 6 0 1.545619 0.588986 3.021175 35 1 0 3.311313 -0.089046 4.029450 36 6 0 1.058533 2.948380 3.226588 37 1 0 2.448999 4.095245 4.382500 38 6 0 0.737053 1.691503 2.698995 39 1 0 1.303241 -0.386254 2.637676 40 1 0 0.437510 3.796413 2.995040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122442 0.000000 3 H 1.124379 1.802972 0.000000 4 C 1.526203 2.171592 2.166380 0.000000 5 H 2.167208 3.085939 2.413196 1.122741 0.000000 6 H 2.162964 2.419104 2.534321 1.119969 1.797786 7 C 2.532027 2.889564 3.484389 1.516138 2.176799 8 H 2.509578 2.617470 3.614104 2.166042 2.976160 9 H 3.316582 3.414185 4.215981 2.171807 2.882456 10 C 3.549186 4.185941 4.364526 2.508339 2.493219 11 H 3.331652 4.183329 3.997611 2.591715 2.268567 12 H 4.178949 4.849183 4.838167 2.864948 2.594561 13 C 4.689463 5.156632 5.629432 3.855065 3.991014 14 H 5.570934 6.012640 6.477334 4.530933 4.601024 15 H 4.649870 4.882461 5.701022 3.993953 4.417255 16 C 5.349894 5.938503 6.213914 4.792144 4.749902 17 H 6.444596 7.006952 7.312228 5.799741 5.727328 18 H 5.258622 6.024674 5.966089 4.704985 4.412769 19 C 5.297750 5.751349 6.204626 5.154671 5.300849 20 H 4.315936 4.719292 5.237191 4.383020 4.649815 21 H 5.941225 6.221809 6.931323 5.789404 6.085614 22 C 6.153735 6.711143 6.913863 6.189053 6.171114 23 H 7.190467 7.737681 7.972329 7.106156 7.059400 24 H 5.993453 6.709656 6.616515 6.000180 5.789631 25 C 6.364959 6.791622 7.083806 6.738555 6.846796 26 H 6.277256 6.525016 7.094499 6.701104 6.989430 27 H 7.466311 7.897112 8.151304 7.841969 7.906922 28 C 5.762533 6.257075 6.293890 6.390507 6.431075 29 H 6.300866 6.665217 6.787130 7.113195 7.243486 30 H 6.262377 6.898549 6.665326 6.821882 6.681455 31 C 4.293000 4.811559 4.827924 5.004943 5.102595 32 C 3.788981 3.995461 4.464782 4.687323 5.086525 33 C 3.775600 4.572662 4.132785 4.327973 4.155945 34 C 2.512154 2.602719 3.264415 3.554757 4.122713 35 H 4.651167 4.661571 5.362257 5.562521 6.061246 36 C 2.492339 3.423765 2.793192 3.066827 2.899032 37 H 4.629949 5.520749 4.866690 5.016124 4.632059 38 C 1.480074 2.145921 2.139425 2.492888 2.850376 39 H 2.728599 2.349982 3.520760 3.804997 4.592013 40 H 2.690547 3.776154 2.703267 2.950182 2.410424 6 7 8 9 10 6 H 0.000000 7 C 2.166444 0.000000 8 H 2.869619 1.121500 0.000000 9 H 2.278593 1.118409 1.798796 0.000000 10 C 3.296267 1.520975 2.167781 2.168953 0.000000 11 H 3.577646 2.144237 2.608608 3.066866 1.119053 12 H 3.391733 2.165554 3.085734 2.426691 1.121579 13 C 4.610271 2.534304 2.663766 2.901062 1.518998 14 H 5.116219 3.205220 3.529123 3.239606 2.165931 15 H 4.677540 2.529582 2.267651 2.744481 2.178503 16 C 5.718730 3.695229 3.630101 4.302384 2.531768 17 H 6.665039 4.626768 4.599723 5.074765 3.402745 18 H 5.684205 3.903756 4.021812 4.651093 2.574232 19 C 6.150923 4.124139 3.643312 4.844136 3.405774 20 H 5.396478 3.497318 2.853640 4.329156 3.133367 21 H 6.699169 4.591790 3.983475 5.127040 4.037400 22 C 7.258294 5.380354 4.929749 6.211130 4.559530 23 H 8.148042 6.183361 5.780942 6.916870 5.232296 24 H 7.097988 5.395522 5.122329 6.313544 4.440964 25 C 7.810310 6.063619 5.399395 6.940711 5.552058 26 H 7.710808 5.920615 5.103479 6.704726 5.624139 27 H 8.919929 7.154633 6.503651 8.013959 6.563421 28 C 7.477080 6.055932 5.427370 7.059576 5.698181 29 H 8.160896 6.838303 6.104242 7.821692 6.647170 30 H 7.930138 6.595329 6.117634 7.640338 6.061133 31 C 6.074189 4.826554 4.219429 5.870070 4.681920 32 C 5.646378 4.465644 3.626729 5.404583 4.734169 33 C 5.420852 4.406105 4.113414 5.516682 4.104574 34 C 4.411802 3.548029 2.741253 4.446269 4.192843 35 H 6.460959 5.205423 4.242099 6.039799 5.526400 36 C 4.120683 3.474478 3.360070 4.583678 3.468069 37 H 6.105297 5.109942 4.963114 6.211857 4.541373 38 C 3.441074 2.909636 2.536559 3.927101 3.489867 39 H 4.454554 3.757979 2.836245 4.452241 4.691861 40 H 3.921637 3.627287 3.833719 4.685881 3.482194 11 12 13 14 15 11 H 0.000000 12 H 1.796173 0.000000 13 C 2.180611 2.171427 0.000000 14 H 2.971932 2.275590 1.125524 0.000000 15 H 2.903932 2.966797 1.119537 1.790878 0.000000 16 C 2.533750 3.203138 1.518103 2.165257 2.163437 17 H 3.522981 3.850426 2.173964 2.298962 2.757068 18 H 2.159695 3.093209 2.178464 2.771426 3.049313 19 C 3.255203 4.340511 2.513799 3.384187 2.536076 20 H 2.913195 4.205245 2.654858 3.716954 2.500253 21 H 4.131648 4.950741 2.872977 3.566168 2.535844 22 C 4.108762 5.421845 3.839587 4.631212 4.029557 23 H 4.887183 5.986653 4.290232 4.869863 4.509922 24 H 3.765653 5.197517 4.014721 4.798590 4.455326 25 C 5.057037 6.531961 4.956698 5.860976 4.902626 26 H 5.307171 6.670382 4.934078 5.847890 4.627697 27 H 6.056378 7.498447 5.876477 6.694407 5.849696 28 C 4.992145 6.681720 5.503047 6.521369 5.526076 29 H 5.978161 7.668683 6.453421 7.490955 6.348518 30 H 5.220515 6.939443 5.949997 6.911766 6.161058 31 C 3.963961 5.689947 4.788838 5.884979 4.796711 32 C 4.269284 5.816971 4.842149 5.961347 4.553058 33 C 3.166645 4.960279 4.559988 5.606882 4.845960 34 C 3.856455 5.218927 4.626489 5.719644 4.304261 35 H 5.178275 6.637319 5.419782 6.504916 4.963117 36 C 2.584761 4.245100 4.331865 5.350931 4.614420 37 H 3.498707 5.255850 4.961093 5.913620 5.427206 38 C 2.991393 4.366823 4.339198 5.381181 4.310442 39 H 4.571272 5.692950 5.075791 6.109307 4.553539 40 H 2.518711 4.001866 4.587234 5.480255 5.059238 16 17 18 19 20 16 C 0.000000 17 H 1.120100 0.000000 18 H 1.124234 1.792049 0.000000 19 C 1.517944 2.161839 2.170131 0.000000 20 H 2.170860 3.089156 2.628175 1.123645 0.000000 21 H 2.170088 2.432446 3.091177 1.118231 1.803726 22 C 2.504621 2.856880 2.632023 1.508684 2.148517 23 H 2.853389 2.753798 3.066368 2.156799 3.074372 24 H 2.654237 3.101234 2.284942 2.172851 2.609336 25 C 3.829733 4.275714 3.996515 2.488521 2.614702 26 H 4.042509 4.505269 4.465814 2.538425 2.501620 27 H 4.628637 4.870042 4.763181 3.379027 3.689920 28 C 4.525246 5.208033 4.412671 3.346418 3.032094 29 H 5.546935 6.212101 5.512031 4.256283 3.864708 30 H 4.836924 5.449363 4.486510 3.898049 3.747259 31 C 4.154231 5.074682 4.016680 3.159813 2.420676 32 C 4.564808 5.530325 4.698728 3.476292 2.476215 33 C 4.010253 4.998235 3.543993 3.511249 2.845382 34 C 4.773129 5.834437 4.903747 4.017450 2.896618 35 H 5.104253 5.961589 5.397136 3.817024 2.940680 36 C 4.246925 5.333861 3.812565 4.048147 3.218126 37 H 4.192407 5.054983 3.495054 3.869197 3.479317 38 C 4.603978 5.722310 4.484987 4.263639 3.228765 39 H 5.429210 6.451805 5.709355 4.659773 3.553110 40 H 4.586801 5.629334 3.964531 4.705795 4.012717 21 22 23 24 25 21 H 0.000000 22 C 2.161606 0.000000 23 H 2.430851 1.120117 0.000000 24 H 3.094104 1.123963 1.795849 0.000000 25 C 2.834078 1.508656 2.159591 2.166904 0.000000 26 H 2.508980 2.172594 2.748070 3.058227 1.119284 27 H 3.570904 2.156607 2.297320 2.728239 1.121920 28 C 3.967078 2.513299 3.397656 2.555321 1.522308 29 H 4.700161 3.471985 4.244739 3.642189 2.160789 30 H 4.653206 2.798764 3.542443 2.434004 2.169321 31 C 3.919622 2.951558 4.043447 2.876338 2.475445 32 C 3.958318 3.736552 4.800859 3.963155 3.149349 33 C 4.496978 3.387268 4.458850 2.879016 3.442634 34 C 4.512389 4.645853 5.722688 4.776946 4.376051 35 H 4.029765 4.017719 4.968659 4.470946 3.128058 36 C 4.992112 4.369627 5.438905 3.924072 4.590750 37 H 4.926909 3.422496 4.364569 2.612673 3.634775 38 C 4.985003 4.909066 5.994617 4.756908 4.975787 39 H 4.950207 5.438629 6.464390 5.703574 5.104912 40 H 5.707583 5.017532 6.015489 4.403283 5.431407 26 27 28 29 30 26 H 0.000000 27 H 1.806091 0.000000 28 C 2.166016 2.154214 0.000000 29 H 2.462665 2.470823 1.124486 0.000000 30 H 3.094038 2.457719 1.121170 1.805054 0.000000 31 C 2.765584 3.429267 1.477038 2.141191 2.145479 32 C 2.906305 4.152240 2.501609 2.740821 3.422320 33 C 3.937947 4.356987 2.497586 3.314132 2.605896 34 C 4.101538 5.440514 3.781182 4.100897 4.573259 35 H 2.580437 3.998019 2.710640 2.602964 3.775116 36 C 4.886351 5.597375 3.776848 4.502408 3.997350 37 H 4.378517 4.367832 2.706839 3.599526 2.355200 38 C 4.955405 6.058028 4.289346 4.832546 4.812869 39 H 4.628471 6.146008 4.639511 4.815163 5.521139 40 H 5.826609 6.393924 4.636990 5.418077 4.666314 31 32 33 34 35 31 C 0.000000 32 C 1.404915 0.000000 33 C 1.400525 2.418069 0.000000 34 C 2.430415 1.395647 2.792597 0.000000 35 H 2.152441 1.075487 3.393827 2.143367 0.000000 36 C 2.425941 2.790472 1.394367 2.417889 3.865949 37 H 2.149319 3.395167 1.075683 3.868223 4.286784 38 C 2.816150 2.429133 2.427184 1.404678 3.401070 39 H 3.401406 2.142339 3.868168 1.075598 2.461243 40 H 3.398562 3.866751 2.143829 3.393549 4.942220 36 37 38 39 40 36 C 0.000000 37 H 2.141221 0.000000 38 C 1.400516 3.397488 0.000000 39 H 3.395068 4.943784 2.154391 0.000000 40 H 1.076310 2.461795 2.146630 4.286246 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): 0.7231330 0.4738714 0.3320332 Leave Link 202 at Thu May 7 12:25:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:25:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 557.298873118 ECS= 6.601594942 EG= 0.701522134 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 564.601990194 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 652.0418417022 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:25:48 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:25:48 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:25:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:25:49 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.131447074398238 DIIS: error= 2.75D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.131447074398238 IErMin= 1 ErrMin= 2.75D-02 ErrMax= 2.75D-02 EMaxC= 1.00D-01 BMatC= 3.88D-02 BMatP= 3.88D-02 IDIUse=3 WtCom= 7.25D-01 WtEn= 2.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.28D-03 MaxDP=6.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.136533118168245E-01 Delta-E= -0.145100386215 Rises=F Damp=F DIIS: error= 1.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.136533118168245E-01 IErMin= 2 ErrMin= 1.20D-02 ErrMax= 1.20D-02 EMaxC= 1.00D-01 BMatC= 6.45D-03 BMatP= 3.88D-02 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: -0.613D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.539D+00 0.154D+01 RMSDP=2.87D-03 MaxDP=4.33D-02 DE=-1.45D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.460589322095757E-01 Delta-E= -0.032405620393 Rises=F Damp=F DIIS: error= 1.80D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.460589322095757E-01 IErMin= 3 ErrMin= 1.80D-03 ErrMax= 1.80D-03 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 6.45D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 Coeff-Com: 0.185D+00-0.627D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.182D+00-0.616D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.47D-04 MaxDP=8.35D-03 DE=-3.24D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.469601767940731E-01 Delta-E= -0.000901244584 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.469601767940731E-01 IErMin= 4 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.723D-01 0.250D+00-0.645D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.722D-01 0.250D+00-0.644D+00 0.147D+01 Gap= 0.350 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=7.82D-04 DE=-9.01D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.469738491926819E-01 Delta-E= -0.000013672399 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.469738491926819E-01 IErMin= 5 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 9.97D-08 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.444D-01 0.123D+00-0.436D+00 0.134D+01 Coeff: 0.127D-01-0.444D-01 0.123D+00-0.436D+00 0.134D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.21D-04 DE=-1.37D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.469744493821054E-01 Delta-E= -0.000000600189 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.469744493821054E-01 IErMin= 6 ErrMin= 5.56D-06 ErrMax= 5.56D-06 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 9.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.630D-02-0.193D-01 0.966D-01-0.486D+00 0.140D+01 Coeff: -0.177D-02 0.630D-02-0.193D-01 0.966D-01-0.486D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=3.83D-05 DE=-6.00D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.469744795567522E-01 Delta-E= -0.000000030175 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.469744795567522E-01 IErMin= 7 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 4.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03-0.671D-03 0.259D-02-0.199D-01 0.129D+00-0.500D+00 Coeff-Com: 0.139D+01 Coeff: 0.181D-03-0.671D-03 0.259D-02-0.199D-01 0.129D+00-0.500D+00 Coeff: 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.46D-07 MaxDP=1.56D-05 DE=-3.02D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.469744817295350E-01 Delta-E= -0.000000002173 Rises=F Damp=F DIIS: error= 9.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.469744817295350E-01 IErMin= 8 ErrMin= 9.30D-07 ErrMax= 9.30D-07 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-04-0.192D-03 0.268D-03 0.289D-02-0.306D-01 0.163D+00 Coeff-Com: -0.822D+00 0.169D+01 Coeff: 0.582D-04-0.192D-03 0.268D-03 0.289D-02-0.306D-01 0.163D+00 Coeff: -0.822D+00 0.169D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=1.05D-05 DE=-2.17D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.469744823944893E-01 Delta-E= -0.000000000665 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.469744823944893E-01 IErMin= 9 ErrMin= 4.11D-07 ErrMax= 4.11D-07 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 4.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.108D-03-0.297D-03 0.110D-02-0.457D-02 0.876D-02 Coeff-Com: 0.674D-01-0.648D+00 0.158D+01 Coeff: -0.310D-04 0.108D-03-0.297D-03 0.110D-02-0.457D-02 0.876D-02 Coeff: 0.674D-01-0.648D+00 0.158D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=5.82D-06 DE=-6.65D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.469744825493308E-01 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.469744825493308E-01 IErMin=10 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-05-0.205D-04 0.728D-04-0.481D-03 0.283D-02-0.963D-02 Coeff-Com: 0.443D-01-0.346D-01-0.414D+00 0.141D+01 Coeff: 0.568D-05-0.205D-04 0.728D-04-0.481D-03 0.283D-02-0.963D-02 Coeff: 0.443D-01-0.346D-01-0.414D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.17D-06 DE=-1.55D-10 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.469744825693397E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.469744825693397E-01 IErMin=11 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 2.03D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-06-0.260D-05 0.606D-05-0.897D-05 0.244D-04-0.309D-03 Coeff-Com: 0.507D-03 0.195D-01-0.490D-01-0.193D+00 0.122D+01 Coeff: 0.785D-06-0.260D-05 0.606D-05-0.897D-05 0.244D-04-0.309D-03 Coeff: 0.507D-03 0.195D-01-0.490D-01-0.193D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=5.05D-07 DE=-2.00D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.469744825694534E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.09D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.469744825694534E-01 IErMin=12 ErrMin= 6.09D-09 ErrMax= 6.09D-09 EMaxC= 1.00D-01 BMatC= 1.26D-14 BMatP= 2.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-07-0.323D-06 0.152D-05-0.117D-04 0.700D-04-0.168D-03 Coeff-Com: -0.321D-03-0.102D-02 0.103D-01 0.161D-01-0.274D+00 0.125D+01 Coeff: 0.675D-07-0.323D-06 0.152D-05-0.117D-04 0.700D-04-0.168D-03 Coeff: -0.321D-03-0.102D-02 0.103D-01 0.161D-01-0.274D+00 0.125D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.41D-09 MaxDP=5.13D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.41D-09 MaxDP=5.13D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.469744825695E-01 A.U. after 13 cycles Convg = 0.4409D-08 -V/T = 0.9997 KE=-1.436927599286D+02 PE=-1.100987553519D+03 EE= 5.925914972629D+02 Leave Link 502 at Thu May 7 12:25:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:25:49 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:25:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:25:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.78836369D-02 4.56218485D-04-2.90593189D-02 Cartesian Forces: Max 0.019371979 RMS 0.005325555 Leave Link 716 at Thu May 7 12:25:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:25:50 2009, MaxMem= 157286400 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 203.1438590642 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:25:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.374D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:25:50 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:25:51 2009, MaxMem= 157286400 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= -231.084888048001 Leave Link 401 at Thu May 7 12:25:52 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:25:56 2009, MaxMem= 157286400 cpu: 4.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001567 CU -0.001148 UV -0.001449 TOTAL -230.773134 ITN= 1 MaxIt= 64 E= -230.7689707134 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7739369846 DE=-4.97D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7749722299 DE=-1.04D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7752791098 DE=-3.07D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7753457027 DE=-6.66D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7753592558 DE=-1.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7753639581 DE=-4.70D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7753657656 DE=-1.81D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7753663431 DE=-5.78D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7753665289 DE=-1.86D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7753666152 DE=-8.62D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7753666595 DE=-4.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7753666838 DE=-2.43D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7753666979 DE=-1.40D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7753667062 DE=-8.30D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7753667112 ( 1) 0.9385005 ( 3)-0.1528895 ( 69)-0.1485223 ( 28) 0.1384964 ( 24)-0.1157425 ( 21)-0.1114841 ( 64)-0.1112068 ( 101)-0.0420043 ( 29)-0.0416341 ( 60)-0.0390472 ( 110) 0.0336515 ( 31)-0.0334761 ( 11)-0.0332813 ( 26) 0.0331011 ( 40)-0.0329605 ( 14)-0.0328323 ( 78)-0.0318813 ( 105) 0.0262195 ( 154)-0.0258291 ( 98) 0.0142624 ( 171) 0.0141424 ( 57)-0.0135336 ( 74)-0.0133600 ( 150)-0.0123298 ( 32) 0.0111155 ( 112) 0.0109351 ( 93)-0.0109125 ( 126) 0.0107625 ( 157) 0.0103041 ( 116) 0.0101379 ( 153) 0.0097747 ( 135) 0.0092622 ( 158) 0.0089626 ( 114) 0.0075463 ( 67) 0.0074466 ( 55) 0.0073052 ( 66)-0.0072349 ( 146) 0.0071165 ( 122)-0.0069973 ( 84)-0.0062366 ( 51) 0.0061961 ( 61)-0.0057799 ( 139)-0.0057511 ( 175)-0.0048495 ( 108) 0.0042472 ( 119) 0.0039229 ( 133) 0.0018030 ( 162) 0.0017870 ( 86) 0.0010070 ( 49) 0.0009133 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195891D+01 2 -0.330605D-06 0.189838D+01 3 -0.462674D-08 -0.973082D-08 0.189570D+01 4 -0.140984D-06 -0.881545D-06 -0.775211D-07 0.105695D+00 5 0.827055D-08 0.793275D-08 -0.189145D-06 -0.219312D-07 0.384098D-01 6 -0.173201D-07 -0.584726D-07 -0.185146D-06 -0.912847D-08 -0.436400D-06 6 6 0.102903D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:26:31 2009, MaxMem= 157286400 cpu: 34.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:26:32 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432948 TIMES. Leave Link 702 at Thu May 7 12:26:35 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875558 KCalc= 0 KAssym= 607726 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:26:43 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.70353168D-02 1.00944082D-02-4.07936318D-02 Cartesian Forces: Max 0.011052120 RMS 0.002239636 Leave Link 716 at Thu May 7 12:26:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:26:43 2009, MaxMem= 157286400 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= 85.906255222 ECS= 2.329039353 EG= 0.202966217 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.438260792 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 119.7226826268 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:26:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:26:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:26:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:26:44 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.474675149504975E-01 DIIS: error= 7.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.474675149504975E-01 IErMin= 1 ErrMin= 7.36D-03 ErrMax= 7.36D-03 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-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=2.84D-03 MaxDP=1.64D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.405661093387266E-01 Delta-E= -0.006901405612 Rises=F Damp=F DIIS: error= 3.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.405661093387266E-01 IErMin= 2 ErrMin= 3.36D-03 ErrMax= 3.36D-03 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 Coeff-Com: -0.681D+00 0.168D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.658D+00 0.166D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.27D-03 MaxDP=1.25D-02 DE=-6.90D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.386205172365379E-01 Delta-E= -0.001945592102 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.386205172365379E-01 IErMin= 3 ErrMin= 4.22D-04 ErrMax= 4.22D-04 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: 0.264D+00-0.769D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.766D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.65D-04 MaxDP=2.36D-03 DE=-1.95D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.385563705454786E-01 Delta-E= -0.000064146691 Rises=F Damp=F DIIS: error= 5.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.385563705454786E-01 IErMin= 4 ErrMin= 5.99D-05 ErrMax= 5.99D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 9.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.333D+00-0.735D+00 0.151D+01 Coeff: -0.112D+00 0.333D+00-0.735D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.33D-05 MaxDP=2.57D-04 DE=-6.41D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.385549751299408E-01 Delta-E= -0.000001395416 Rises=F Damp=F DIIS: error= 9.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.385549751299408E-01 IErMin= 5 ErrMin= 9.78D-06 ErrMax= 9.78D-06 EMaxC= 1.00D-01 BMatC= 6.17D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-01-0.716D-01 0.161D+00-0.411D+00 0.130D+01 Coeff: 0.240D-01-0.716D-01 0.161D+00-0.411D+00 0.130D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=5.92D-05 DE=-1.40D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.385549332366253E-01 Delta-E= -0.000000041893 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.385549332366253E-01 IErMin= 6 ErrMin= 3.88D-06 ErrMax= 3.88D-06 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 6.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-02 0.196D-01-0.443D-01 0.127D+00-0.603D+00 0.151D+01 Coeff: -0.658D-02 0.196D-01-0.443D-01 0.127D+00-0.603D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=3.01D-05 DE=-4.19D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.385549253028472E-01 Delta-E= -0.000000007934 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.385549253028472E-01 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 7.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.128D-02 0.316D-02-0.173D-01 0.182D+00-0.954D+00 Coeff-Com: 0.179D+01 Coeff: 0.427D-03-0.128D-02 0.316D-02-0.173D-01 0.182D+00-0.954D+00 Coeff: 0.179D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=2.18D-05 DE=-7.93D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.385549229249875E-01 Delta-E= -0.000000002378 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.385549229249875E-01 IErMin= 8 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-03-0.211D-02 0.460D-02-0.742D-02-0.349D-01 0.423D+00 Coeff-Com: -0.125D+01 0.187D+01 Coeff: 0.705D-03-0.211D-02 0.460D-02-0.742D-02-0.349D-01 0.423D+00 Coeff: -0.125D+01 0.187D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.03D-05 DE=-2.38D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.385549225648134E-01 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.385549225648134E-01 IErMin= 9 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 2.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03 0.972D-03-0.218D-02 0.456D-02-0.215D-02-0.820D-01 Coeff-Com: 0.337D+00-0.751D+00 0.150D+01 Coeff: -0.323D-03 0.972D-03-0.218D-02 0.456D-02-0.215D-02-0.820D-01 Coeff: 0.337D+00-0.751D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=2.02D-06 DE=-3.60D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.385549225491530E-01 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.385549225491530E-01 IErMin=10 ErrMin= 3.19D-08 ErrMax= 3.19D-08 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-04-0.238D-03 0.540D-03-0.115D-02 0.103D-02 0.169D-01 Coeff-Com: -0.821D-01 0.212D+00-0.600D+00 0.145D+01 Coeff: 0.788D-04-0.238D-03 0.540D-03-0.115D-02 0.103D-02 0.169D-01 Coeff: -0.821D-01 0.212D+00-0.600D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.71D-08 MaxDP=3.48D-07 DE=-1.57D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.385549225483999E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.385549225483999E-01 IErMin=11 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 6.14D-15 BMatP= 9.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04 0.788D-04-0.179D-03 0.389D-03-0.423D-03-0.504D-02 Coeff-Com: 0.266D-01-0.715D-01 0.219D+00-0.703D+00 0.153D+01 Coeff: -0.261D-04 0.788D-04-0.179D-03 0.389D-03-0.423D-03-0.504D-02 Coeff: 0.266D-01-0.715D-01 0.219D+00-0.703D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=7.71D-08 DE=-7.53D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.385549225483430E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.63D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.385549225483430E-01 IErMin=12 ErrMin= 1.63D-09 ErrMax= 1.63D-09 EMaxC= 1.00D-01 BMatC= 3.18D-16 BMatP= 6.14D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-05-0.173D-04 0.397D-04-0.920D-04 0.166D-03 0.682D-03 Coeff-Com: -0.533D-02 0.166D-01-0.571D-01 0.208D+00-0.627D+00 0.146D+01 Coeff: 0.572D-05-0.173D-04 0.397D-04-0.920D-04 0.166D-03 0.682D-03 Coeff: -0.533D-02 0.166D-01-0.571D-01 0.208D+00-0.627D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.27D-09 MaxDP=2.22D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.27D-09 MaxDP=2.22D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.385549225483E-01 A.U. after 13 cycles Convg = 0.3270D-08 -V/T = 1.0008 KE=-4.958496416471D+01 PE=-1.689646132404D+02 EE= 9.886544970080D+01 Leave Link 502 at Thu May 7 12:26:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:26:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:26:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:26:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.01866186D-02 1.05145455D-02-4.80422274D-02 Cartesian Forces: Max 0.025895621 RMS 0.006899094 Leave Link 716 at Thu May 7 12:26:45 2009, MaxMem= 157286400 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: 0.038554922548 ONIOM: gridpoint 2 method: high system: model energy: -230.775366711168 ONIOM: gridpoint 3 method: low system: real energy: -0.046974482569 ONIOM: extrapolated energy = -230.860896116285 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.47323352D-02 3.60811369D-05-2.18107234D-02 ONIOM: Dipole moment (Debye): X= 0.0374 Y= 0.0001 Z= -0.0554 Tot= 0.0669 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:26:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.47323352D-02 3.60811369D-05-2.18107234D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003389488 0.001429994 0.001367410 2 1 0.000739939 -0.000330430 -0.000318407 3 1 0.000405898 0.000232515 0.000064127 4 6 -0.002038368 -0.001654097 0.002700112 5 1 0.000064572 -0.000218191 0.000149167 6 1 -0.001051695 -0.001039461 -0.000054682 7 6 0.003093442 0.002752837 -0.001001740 8 1 0.001088628 -0.001047047 0.000175999 9 1 -0.000235851 0.000146211 -0.001589365 10 6 -0.000625610 -0.003550957 -0.002205821 11 1 0.001726623 0.001531154 0.003421165 12 1 0.000290737 -0.000183352 -0.000331612 13 6 -0.000018097 0.002361035 -0.002548768 14 1 -0.000766803 0.000313187 0.001905696 15 1 -0.000249195 -0.001966886 0.000207968 16 6 -0.000443458 -0.000321685 0.001424773 17 1 0.000987165 -0.000796773 -0.001349723 18 1 -0.000106423 -0.001016927 -0.000682933 19 6 -0.004016463 0.003697953 -0.005407594 20 1 -0.001185156 0.000019052 -0.002721486 21 1 0.001223108 -0.000942701 -0.001246662 22 6 0.004657436 0.004353146 -0.001612055 23 1 0.001737871 0.000369490 -0.000799860 24 1 -0.000738299 -0.000998482 -0.000363958 25 6 0.001201857 0.000670528 0.008213672 26 1 0.000318711 -0.001153027 -0.000901684 27 1 0.000407704 -0.000482750 0.000597237 28 6 -0.002758314 -0.004525363 -0.000754665 29 1 -0.000643207 0.000048717 -0.000124441 30 1 -0.000228708 0.001116564 0.000200868 31 6 -0.000330434 -0.001767172 0.003533601 32 6 -0.001577687 0.000582935 0.000507502 33 6 -0.000654121 0.001113697 0.000525126 34 6 -0.000370039 0.001442620 -0.000281311 35 1 0.000346781 -0.000089936 -0.000112667 36 6 -0.000277333 0.001155459 0.000819148 37 1 0.000053116 0.000298879 0.000073514 38 6 -0.003582831 -0.001472811 -0.001624388 39 1 -0.000060014 -0.000160881 -0.000182269 40 1 0.000225030 0.000082957 0.000329004 ------------------------------------------------------------------- Cartesian Forces: Max 0.008213672 RMS 0.001791632 Leave Link 716 at Thu May 7 12:26:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011155451 RMS 0.001607402 Search for a local minimum. Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16074D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.38D-03 DEPred=-1.16D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 1.82D+00 DXNew= 5.0454D+00 5.4527D+00 Trust test= 1.19D+00 RLast= 1.82D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00182 0.00271 0.00291 0.00546 Eigenvalues --- 0.00656 0.00996 0.01072 0.01602 0.01708 Eigenvalues --- 0.01820 0.01879 0.01907 0.02161 0.02266 Eigenvalues --- 0.02352 0.02433 0.02726 0.03078 0.03397 Eigenvalues --- 0.03536 0.03638 0.03960 0.04312 0.04494 Eigenvalues --- 0.04567 0.04705 0.04771 0.04828 0.04874 Eigenvalues --- 0.05026 0.05052 0.05153 0.05448 0.05897 Eigenvalues --- 0.06233 0.06689 0.07470 0.07982 0.08140 Eigenvalues --- 0.08225 0.08238 0.08416 0.08424 0.08537 Eigenvalues --- 0.08801 0.09156 0.09212 0.09704 0.10165 Eigenvalues --- 0.11933 0.12121 0.12293 0.12324 0.12547 Eigenvalues --- 0.12938 0.13303 0.14170 0.15929 0.15997 Eigenvalues --- 0.16013 0.16078 0.16295 0.18718 0.20914 Eigenvalues --- 0.21736 0.22111 0.22256 0.22799 0.23103 Eigenvalues --- 0.24264 0.24397 0.25737 0.27130 0.27727 Eigenvalues --- 0.28230 0.28614 0.29521 0.30436 0.33264 Eigenvalues --- 0.33728 0.36145 0.36728 0.36826 0.37034 Eigenvalues --- 0.37068 0.37141 0.37180 0.37223 0.37226 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37238 0.37259 0.37275 0.37310 Eigenvalues --- 0.37354 0.37385 0.37641 0.38175 0.39897 Eigenvalues --- 0.40613 0.41615 0.44319 0.46525 0.47234 Eigenvalues --- 0.50022 0.51422 0.56248 0.669031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.55920577D-03 EMin= 5.74208317D-04 Quartic linear search produced a step of -0.10688. Iteration 1 RMS(Cart)= 0.03761516 RMS(Int)= 0.00061617 Iteration 2 RMS(Cart)= 0.00085556 RMS(Int)= 0.00024064 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00024064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12111 0.00029 0.00038 -0.00133 -0.00095 2.12016 R2 2.12477 -0.00024 0.00000 0.00014 0.00014 2.12491 R3 2.88410 -0.00073 -0.00038 -0.00253 -0.00303 2.88108 R4 2.79693 -0.00536 -0.00126 -0.00641 -0.00778 2.78915 R5 2.12167 -0.00019 -0.00004 0.00074 0.00071 2.12238 R6 2.11643 0.00104 0.00036 0.00059 0.00096 2.11739 R7 2.86509 0.00529 0.00080 0.00909 0.00994 2.87503 R8 2.11933 0.00138 0.00028 0.00100 0.00128 2.12061 R9 2.11349 0.00150 0.00062 0.00073 0.00135 2.11484 R10 2.87423 -0.00034 -0.00003 0.00096 0.00091 2.87514 R11 2.11470 0.00354 0.00060 0.00399 0.00459 2.11929 R12 2.11948 -0.00001 0.00012 0.00071 0.00083 2.12031 R13 2.87049 -0.00060 0.00015 -0.00168 -0.00145 2.86904 R14 2.12693 -0.00175 -0.00055 -0.00048 -0.00102 2.12591 R15 2.11562 0.00188 0.00040 0.00124 0.00164 2.11726 R16 2.86880 -0.00022 0.00026 -0.00149 -0.00115 2.86765 R17 2.11668 0.00109 0.00031 0.00099 0.00130 2.11798 R18 2.12450 -0.00106 -0.00017 -0.00072 -0.00089 2.12361 R19 2.86850 -0.00215 -0.00034 0.00149 0.00130 2.86980 R20 2.12338 0.00022 0.00003 -0.00002 0.00001 2.12339 R21 2.11315 0.00191 0.00059 0.00192 0.00251 2.11566 R22 2.85100 0.00900 0.00153 0.00617 0.00778 2.85878 R23 2.11671 0.00189 0.00034 0.00156 0.00190 2.11861 R24 2.12398 -0.00052 -0.00043 0.00182 0.00139 2.12538 R25 2.85095 0.01116 0.00090 0.00556 0.00660 2.85755 R26 2.11514 0.00142 0.00060 -0.00078 -0.00018 2.11496 R27 2.12012 0.00058 0.00015 0.00037 0.00053 2.12065 R28 2.87675 0.00511 -0.00040 0.00569 0.00528 2.88202 R29 2.12497 -0.00019 0.00008 -0.00077 -0.00068 2.12429 R30 2.11870 0.00108 0.00048 -0.00015 0.00033 2.11904 R31 2.79120 -0.00230 -0.00059 -0.00091 -0.00160 2.78959 R32 2.65490 -0.00119 -0.00041 0.00052 0.00007 2.65497 R33 2.64661 0.00111 0.00031 0.00122 0.00153 2.64814 R34 2.63739 -0.00163 -0.00034 -0.00268 -0.00321 2.63418 R35 2.03238 0.00025 0.00011 -0.00029 -0.00018 2.03220 R36 2.63497 -0.00020 -0.00004 0.00073 0.00076 2.63573 R37 2.03275 0.00031 0.00005 0.00024 0.00028 2.03303 R38 2.65446 -0.00209 -0.00029 -0.00290 -0.00333 2.65112 R39 2.03259 0.00022 0.00007 -0.00004 0.00003 2.03261 R40 2.64659 0.00156 0.00029 0.00112 0.00149 2.64808 R41 2.03393 -0.00014 -0.00004 0.00020 0.00016 2.03409 A1 1.86279 0.00059 0.00018 0.00422 0.00448 1.86728 A2 1.90587 -0.00112 -0.00049 -0.00315 -0.00392 1.90195 A3 1.92566 -0.00031 -0.00053 -0.00078 -0.00145 1.92421 A4 1.89696 0.00008 -0.00010 0.00222 0.00205 1.89901 A5 1.91473 -0.00101 0.00002 -0.00207 -0.00229 1.91244 A6 1.95529 0.00172 0.00089 -0.00018 0.00133 1.95662 A7 1.89970 -0.00139 -0.00025 -0.00378 -0.00404 1.89565 A8 1.89678 -0.00165 -0.00109 -0.00343 -0.00472 1.89206 A9 1.96635 0.00385 0.00203 0.00501 0.00738 1.97372 A10 1.85998 0.00080 0.00017 0.00358 0.00380 1.86378 A11 1.92450 -0.00068 -0.00074 0.00278 0.00201 1.92651 A12 1.91328 -0.00110 -0.00023 -0.00431 -0.00469 1.90859 A13 1.91117 -0.00040 0.00113 -0.00219 -0.00105 1.91012 A14 1.92216 -0.00139 -0.00092 -0.00536 -0.00649 1.91568 A15 1.94358 0.00371 0.00125 0.00612 0.00769 1.95126 A16 1.86484 0.00061 -0.00030 0.00100 0.00074 1.86559 A17 1.90782 -0.00152 -0.00025 -0.00019 -0.00041 1.90741 A18 1.91254 -0.00116 -0.00099 0.00041 -0.00076 1.91177 A19 1.87884 0.00134 0.00225 0.00159 0.00400 1.88284 A20 1.90475 0.00014 -0.00069 -0.00026 -0.00110 1.90365 A21 1.97140 -0.00045 -0.00051 0.01153 0.01113 1.98253 A22 1.86006 0.00029 -0.00011 0.00400 0.00385 1.86391 A23 1.93011 -0.00139 -0.00033 -0.01159 -0.01188 1.91823 A24 1.91500 0.00014 -0.00058 -0.00544 -0.00617 1.90883 A25 1.90361 0.00134 -0.00055 -0.00411 -0.00499 1.89862 A26 1.92672 -0.00022 -0.00095 0.00280 0.00172 1.92845 A27 1.97124 -0.00273 0.00055 0.00057 0.00188 1.97311 A28 1.84693 0.00004 0.00107 0.00269 0.00388 1.85081 A29 1.90375 0.00068 -0.00113 -0.00085 -0.00236 1.90139 A30 1.90733 0.00108 0.00103 -0.00101 -0.00008 1.90725 A31 1.92102 0.00102 -0.00118 -0.00255 -0.00421 1.91681 A32 1.92289 -0.00008 0.00020 -0.00713 -0.00721 1.91568 A33 1.95101 -0.00286 0.00152 -0.00056 0.00220 1.95321 A34 1.84952 0.00008 0.00128 0.00275 0.00420 1.85372 A35 1.90480 0.00159 -0.00010 0.00038 -0.00021 1.90459 A36 1.91179 0.00043 -0.00174 0.00738 0.00537 1.91716 A37 1.91337 -0.00362 -0.00174 0.00271 0.00139 1.91477 A38 1.91785 -0.00076 -0.00052 -0.00045 -0.00082 1.91703 A39 1.94938 0.00402 0.00018 0.00148 0.00071 1.95008 A40 1.86987 0.00059 -0.00025 0.00172 0.00135 1.87121 A41 1.89418 0.00031 0.00302 -0.01011 -0.00672 1.88746 A42 1.91733 -0.00069 -0.00070 0.00456 0.00405 1.92138 A43 1.90887 -0.00118 -0.00102 -0.00388 -0.00530 1.90357 A44 1.92675 -0.00209 0.00021 -0.01182 -0.01197 1.91479 A45 1.93948 0.00443 0.00217 0.02861 0.03217 1.97166 A46 1.85546 0.00110 0.00081 0.00351 0.00443 1.85988 A47 1.91269 -0.00051 -0.00178 -0.00938 -0.01176 1.90093 A48 1.91868 -0.00193 -0.00050 -0.00835 -0.00907 1.90961 A49 1.93131 -0.00201 -0.00161 -0.00287 -0.00446 1.92685 A50 1.90682 -0.00044 -0.00084 -0.00870 -0.00997 1.89685 A51 1.95536 0.00437 0.00290 0.01213 0.01561 1.97098 A52 1.87424 0.00054 0.00017 -0.00149 -0.00126 1.87298 A53 1.90612 -0.00123 0.00023 0.00013 0.00017 1.90629 A54 1.88772 -0.00136 -0.00096 0.00030 -0.00081 1.88691 A55 1.89392 0.00046 -0.00041 0.00090 0.00043 1.89436 A56 1.90867 -0.00048 -0.00031 -0.00511 -0.00570 1.90296 A57 1.94141 0.00091 0.00137 0.01038 0.01240 1.95381 A58 1.86730 0.00022 -0.00001 0.00188 0.00195 1.86925 A59 1.92065 -0.00045 -0.00063 -0.00648 -0.00757 1.91308 A60 1.93005 -0.00066 -0.00008 -0.00189 -0.00191 1.92814 A61 2.10207 -0.00041 -0.00079 0.00123 -0.00005 2.10201 A62 2.10172 -0.00047 0.00042 -0.00013 0.00072 2.10244 A63 2.07809 0.00083 0.00033 -0.00161 -0.00126 2.07683 A64 2.10164 -0.00005 -0.00013 0.00125 0.00120 2.10283 A65 2.09118 -0.00007 -0.00031 0.00304 0.00270 2.09388 A66 2.08998 0.00009 0.00038 -0.00431 -0.00396 2.08603 A67 2.10228 -0.00096 -0.00026 -0.00007 -0.00045 2.10183 A68 2.09228 0.00052 0.00021 0.00022 0.00048 2.09276 A69 2.08808 0.00040 0.00003 -0.00026 -0.00018 2.08791 A70 2.10009 0.00013 -0.00003 0.00038 0.00033 2.10041 A71 2.08814 -0.00002 0.00003 -0.00007 -0.00002 2.08812 A72 2.09459 -0.00014 -0.00004 -0.00029 -0.00031 2.09427 A73 2.10408 -0.00091 -0.00031 -0.00083 -0.00116 2.10293 A74 2.09152 0.00006 0.00002 0.00044 0.00048 2.09200 A75 2.08703 0.00083 0.00024 0.00043 0.00068 2.08771 A76 2.11343 -0.00283 -0.00139 -0.00199 -0.00363 2.10980 A77 2.09073 0.00195 0.00094 0.00175 0.00295 2.09368 A78 2.07814 0.00087 0.00027 0.00040 0.00071 2.07885 D1 2.87318 -0.00009 -0.01378 0.03993 0.02608 2.89925 D2 0.85407 0.00061 -0.01327 0.03958 0.02628 0.88035 D3 -1.26980 0.00064 -0.01353 0.04415 0.03071 -1.23910 D4 0.84727 -0.00022 -0.01367 0.03540 0.02175 0.86902 D5 -1.17184 0.00048 -0.01316 0.03504 0.02195 -1.14988 D6 2.98747 0.00051 -0.01342 0.03962 0.02638 3.01385 D7 -1.27139 -0.00011 -0.01421 0.03660 0.02238 -1.24901 D8 2.99269 0.00058 -0.01369 0.03625 0.02258 3.01527 D9 0.86881 0.00061 -0.01396 0.04082 0.02701 0.89583 D10 0.10962 0.00053 0.00314 -0.01442 -0.01121 0.09841 D11 -3.07780 0.00014 -0.00022 -0.01034 -0.01037 -3.08816 D12 2.15707 0.00045 0.00305 -0.01098 -0.00798 2.14909 D13 -1.03034 0.00006 -0.00031 -0.00690 -0.00714 -1.03748 D14 -2.01771 0.00100 0.00353 -0.00971 -0.00608 -2.02380 D15 1.07806 0.00061 0.00018 -0.00563 -0.00525 1.07282 D16 0.14470 0.00017 -0.00322 0.03441 0.03107 0.17577 D17 2.19046 -0.00014 -0.00345 0.03118 0.02757 2.21803 D18 -1.96732 -0.00006 -0.00450 0.03214 0.02729 -1.94003 D19 2.27092 0.00055 -0.00266 0.03503 0.03246 2.30338 D20 -1.96651 0.00024 -0.00290 0.03180 0.02896 -1.93754 D21 0.15890 0.00032 -0.00395 0.03276 0.02868 0.18759 D22 -1.96980 0.00047 -0.00302 0.03845 0.03547 -1.93433 D23 0.07596 0.00016 -0.00325 0.03522 0.03197 0.10792 D24 2.20137 0.00024 -0.00431 0.03619 0.03169 2.23305 D25 0.73506 0.00116 0.00305 0.02128 0.02445 0.75952 D26 -1.27716 0.00003 0.00233 0.01585 0.01834 -1.25882 D27 2.87093 0.00005 0.00390 0.01519 0.01947 2.89040 D28 -1.37891 0.00028 0.00098 0.02019 0.02106 -1.35785 D29 2.89205 -0.00085 0.00026 0.01477 0.01494 2.90700 D30 0.75695 -0.00082 0.00182 0.01410 0.01608 0.77304 D31 2.86605 0.00108 0.00204 0.01886 0.02084 2.88689 D32 0.85383 -0.00005 0.00132 0.01343 0.01472 0.86855 D33 -1.28127 -0.00003 0.00288 0.01277 0.01586 -1.26541 D34 1.92397 0.00017 0.03038 -0.05350 -0.02339 1.90058 D35 -0.09826 -0.00053 0.02994 -0.05594 -0.02614 -0.12440 D36 -2.23941 0.00017 0.02892 -0.05711 -0.02867 -2.26808 D37 -2.25229 0.00059 0.03269 -0.05182 -0.01917 -2.27146 D38 2.00866 -0.00010 0.03225 -0.05426 -0.02192 1.98674 D39 -0.13249 0.00059 0.03123 -0.05543 -0.02444 -0.15693 D40 -0.20538 0.00020 0.03201 -0.05716 -0.02513 -0.23051 D41 -2.22761 -0.00050 0.03158 -0.05959 -0.02788 -2.25549 D42 1.91443 0.00020 0.03055 -0.06076 -0.03041 1.88402 D43 -2.46347 -0.00118 0.01451 -0.06655 -0.05178 -2.51525 D44 -0.43009 -0.00052 0.01548 -0.06893 -0.05337 -0.48346 D45 1.69991 -0.00198 0.01445 -0.06490 -0.05008 1.64983 D46 -0.34375 -0.00081 0.01337 -0.07201 -0.05854 -0.40229 D47 1.68963 -0.00015 0.01435 -0.07438 -0.06013 1.62950 D48 -2.46355 -0.00161 0.01331 -0.07035 -0.05685 -2.52040 D49 1.66779 0.00020 0.01458 -0.06982 -0.05526 1.61253 D50 -2.58202 0.00086 0.01556 -0.07220 -0.05685 -2.63887 D51 -0.45201 -0.00060 0.01452 -0.06816 -0.05356 -0.50558 D52 -0.78788 0.00221 -0.02184 0.05083 0.02877 -0.75911 D53 1.26276 0.00033 -0.02345 0.05427 0.03075 1.29351 D54 -2.88801 0.00164 -0.02457 0.06076 0.03582 -2.85219 D55 -2.91703 0.00171 -0.02127 0.05416 0.03278 -2.88425 D56 -0.86639 -0.00017 -0.02288 0.05760 0.03476 -0.83163 D57 1.26603 0.00115 -0.02400 0.06408 0.03982 1.30585 D58 1.34849 0.00048 -0.02179 0.04655 0.02485 1.37334 D59 -2.88406 -0.00140 -0.02340 0.05000 0.02683 -2.85723 D60 -0.75164 -0.00008 -0.02452 0.05648 0.03189 -0.71975 D61 -1.25570 -0.00078 -0.04165 0.02781 -0.01352 -1.26921 D62 0.77997 -0.00135 -0.04116 0.02292 -0.01809 0.76187 D63 2.91356 -0.00221 -0.04014 0.02369 -0.01606 2.89750 D64 2.91616 0.00100 -0.04162 0.03023 -0.01124 2.90492 D65 -1.33136 0.00042 -0.04112 0.02534 -0.01582 -1.34718 D66 0.80223 -0.00044 -0.04010 0.02611 -0.01378 0.78845 D67 0.87703 0.00050 -0.04267 0.03142 -0.01124 0.86579 D68 2.91269 -0.00008 -0.04217 0.02654 -0.01582 2.89687 D69 -1.23690 -0.00094 -0.04115 0.02731 -0.01378 -1.25068 D70 0.47417 0.00115 0.01176 0.00666 0.01840 0.49257 D71 2.53417 0.00034 0.01052 -0.00220 0.00824 2.54241 D72 -1.65754 0.00112 0.01060 0.00006 0.01040 -1.64714 D73 -1.63752 0.00010 0.01283 -0.00076 0.01212 -1.62540 D74 0.42248 -0.00072 0.01160 -0.00963 0.00196 0.42444 D75 2.51395 0.00006 0.01167 -0.00736 0.00413 2.51808 D76 2.61243 0.00018 0.01317 0.00528 0.01865 2.63109 D77 -1.61075 -0.00064 0.01193 -0.00359 0.00849 -1.60226 D78 0.48072 0.00014 0.01200 -0.00132 0.01065 0.49138 D79 3.13350 -0.00073 0.01763 -0.02484 -0.00683 3.12667 D80 -1.11856 -0.00049 0.01723 -0.02490 -0.00739 -1.12595 D81 1.01829 -0.00104 0.01783 -0.02388 -0.00550 1.01279 D82 0.98747 -0.00026 0.01753 -0.02949 -0.01195 0.97552 D83 3.01860 -0.00001 0.01713 -0.02955 -0.01251 3.00609 D84 -1.12774 -0.00057 0.01773 -0.02854 -0.01062 -1.13836 D85 -1.04708 0.00052 0.01774 -0.02796 -0.01010 -1.05718 D86 0.98404 0.00077 0.01734 -0.02801 -0.01066 0.97339 D87 3.12089 0.00021 0.01794 -0.02700 -0.00877 3.11212 D88 1.25404 0.00003 -0.01292 -0.02596 -0.03872 1.21532 D89 -1.83216 0.00115 -0.01208 -0.01509 -0.02716 -1.85932 D90 -0.84545 -0.00084 -0.01287 -0.02954 -0.04225 -0.88770 D91 2.35154 0.00028 -0.01203 -0.01866 -0.03069 2.32085 D92 -2.90469 -0.00042 -0.01242 -0.02668 -0.03883 -2.94352 D93 0.29229 0.00070 -0.01159 -0.01580 -0.02727 0.26503 D94 -3.03719 0.00225 0.00238 0.01825 0.02032 -3.01687 D95 0.07440 0.00106 0.00070 0.01756 0.01811 0.09251 D96 0.04975 0.00110 0.00156 0.00757 0.00899 0.05874 D97 -3.12184 -0.00009 -0.00012 0.00688 0.00677 -3.11507 D98 3.03888 -0.00227 -0.00201 -0.01758 -0.01937 3.01951 D99 -0.06737 -0.00115 -0.00119 -0.01390 -0.01495 -0.08232 D100 -0.04807 -0.00112 -0.00114 -0.00695 -0.00801 -0.05608 D101 3.12886 -0.00001 -0.00032 -0.00327 -0.00359 3.12527 D102 -0.00222 -0.00002 -0.00044 -0.00225 -0.00263 -0.00486 D103 3.11025 -0.00093 -0.00166 -0.00152 -0.00305 3.10720 D104 -3.11384 0.00117 0.00125 -0.00169 -0.00054 -3.11438 D105 -0.00136 0.00026 0.00004 -0.00096 -0.00096 -0.00232 D106 -0.00122 0.00014 -0.00038 0.00111 0.00080 -0.00042 D107 -3.10719 0.00086 0.00114 -0.00032 0.00073 -3.10646 D108 3.10511 -0.00097 -0.00119 -0.00256 -0.00360 3.10152 D109 -0.00085 -0.00024 0.00032 -0.00398 -0.00367 -0.00452 D110 3.04908 -0.00135 -0.00438 0.00033 -0.00387 3.04521 D111 -0.04702 -0.00099 -0.00108 -0.00375 -0.00476 -0.05178 D112 -0.06329 -0.00044 -0.00316 -0.00040 -0.00345 -0.06674 D113 3.12380 -0.00008 0.00014 -0.00448 -0.00434 3.11946 D114 -3.04788 0.00140 0.00484 0.00038 0.00495 -3.04293 D115 0.04883 0.00092 0.00148 0.00431 0.00566 0.05448 D116 0.05818 0.00066 0.00332 0.00181 0.00501 0.06320 D117 -3.12830 0.00018 -0.00004 0.00573 0.00572 -3.12258 Item Value Threshold Converged? Maximum Force 0.011155 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.148297 0.001800 NO RMS Displacement 0.037639 0.001200 NO Predicted change in Energy=-8.902134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:26:45 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.401958 1.534987 1.769098 2 1 0 -0.526721 0.458305 1.479373 3 1 0 -1.355435 1.851968 2.273877 4 6 0 -0.213159 2.369248 0.507046 5 1 0 -0.343987 3.453067 0.770876 6 1 0 -1.031147 2.110623 -0.213699 7 6 0 1.135855 2.145367 -0.159807 8 1 0 1.647835 1.268573 0.318100 9 1 0 0.986480 1.886459 -1.238273 10 6 0 2.030725 3.370921 -0.050003 11 1 0 1.947218 3.765578 0.996417 12 1 0 1.639850 4.172463 -0.730941 13 6 0 3.485631 3.092721 -0.382993 14 1 0 3.730050 3.575007 -1.369525 15 1 0 3.652155 1.994000 -0.525773 16 6 0 4.446173 3.612255 0.670687 17 1 0 5.381336 3.988021 0.180349 18 1 0 3.991543 4.494890 1.197101 19 6 0 4.811174 2.540337 1.682624 20 1 0 3.889221 1.971855 1.981652 21 1 0 5.517810 1.805653 1.219684 22 6 0 5.424026 3.134536 2.931585 23 1 0 6.461577 3.488923 2.697470 24 1 0 4.838746 4.041839 3.246548 25 6 0 5.488585 2.154136 4.081038 26 1 0 5.564536 1.106009 3.696016 27 1 0 6.417275 2.359241 4.676687 28 6 0 4.290793 2.258849 5.019261 29 1 0 4.405743 1.491473 5.832632 30 1 0 4.299540 3.265889 5.512424 31 6 0 3.014192 2.042108 4.310425 32 6 0 2.678997 0.768391 3.821366 33 6 0 2.156969 3.118586 4.045656 34 6 0 1.548428 0.591559 3.025354 35 1 0 3.312858 -0.073402 4.036015 36 6 0 1.024097 2.940690 3.251717 37 1 0 2.391645 4.097249 4.425869 38 6 0 0.727509 1.683906 2.707486 39 1 0 1.322059 -0.383601 2.631957 40 1 0 0.389521 3.780706 3.027407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121941 0.000000 3 H 1.124454 1.805630 0.000000 4 C 1.524602 2.166898 2.166578 0.000000 5 H 2.163063 3.082850 2.417759 1.123114 0.000000 6 H 2.158407 2.418904 2.521923 1.120475 1.801037 7 C 2.541280 2.880494 3.495057 1.521400 2.183159 8 H 2.525474 2.594953 3.631121 2.170365 2.990715 9 H 3.331001 3.422719 4.221487 2.172179 2.874211 10 C 3.549328 4.166876 4.378780 2.519657 2.513931 11 H 3.330345 4.158326 4.025087 2.618482 2.323392 12 H 4.168387 4.834717 4.835841 2.866677 2.590095 13 C 4.708649 5.148546 5.659889 3.872549 4.015874 14 H 5.575493 5.995844 6.488867 4.530372 4.603690 15 H 4.681127 4.882824 5.738830 4.018480 4.447396 16 C 5.387571 5.943993 6.271163 4.825062 4.793852 17 H 6.479814 7.003677 7.370866 5.833141 5.780504 18 H 5.328325 6.065344 6.060912 4.761728 4.479273 19 C 5.309892 5.733175 6.233017 5.162866 5.314137 20 H 4.318593 4.695068 5.254159 4.377432 4.645430 21 H 5.951367 6.198317 6.953773 5.802543 6.105413 22 C 6.152399 6.684498 6.930992 6.184004 6.167666 23 H 7.196377 7.713929 7.997795 7.113630 7.073101 24 H 5.994342 6.689757 6.641498 5.985330 5.773762 25 C 6.358215 6.769668 7.085037 6.732724 6.831054 26 H 6.284590 6.514325 7.103867 6.719156 6.998269 27 H 7.458914 7.877528 8.151432 7.832539 7.884572 28 C 5.754080 6.243492 6.291469 6.376351 6.399697 29 H 6.295093 6.659392 6.781288 7.103986 7.213125 30 H 6.254006 6.887729 6.668291 6.798693 6.639251 31 C 4.287843 4.802224 4.824658 4.998851 5.079034 32 C 3.780444 3.982174 4.454830 4.681029 5.064723 33 C 3.773408 4.567832 4.132857 4.324439 4.134107 34 C 2.504444 2.591149 3.253578 3.550386 4.105135 35 H 4.639578 4.643435 5.348377 5.554544 6.039010 36 C 2.491544 3.421764 2.793503 3.064403 2.879020 37 H 4.629021 5.517301 4.869596 5.012800 4.610600 38 C 1.475955 2.140899 2.134225 2.489274 2.833460 39 H 2.719878 2.335645 3.506417 3.801358 4.578139 40 H 2.693146 3.778129 2.707898 2.950874 2.395269 6 7 8 9 10 6 H 0.000000 7 C 2.167951 0.000000 8 H 2.858111 1.122178 0.000000 9 H 2.273944 1.119123 1.800408 0.000000 10 C 3.315148 1.521458 2.168403 2.169346 0.000000 11 H 3.615787 2.149476 2.604760 3.073752 1.121483 12 H 3.413641 2.165485 3.087576 2.431069 1.122019 13 C 4.625415 2.543372 2.682637 2.903848 1.518233 14 H 5.113643 3.199552 3.536005 3.224221 2.161133 15 H 4.695137 2.547275 2.292524 2.761349 2.179749 16 C 5.747876 3.714793 3.667132 4.311842 2.532198 17 H 6.693268 4.640602 4.620974 5.073837 3.414743 18 H 5.736070 3.939088 4.083470 4.665337 2.581353 19 C 6.157387 4.130197 3.672333 4.856695 3.379759 20 H 5.389698 3.492417 2.878510 4.336025 3.088530 21 H 6.710919 4.606509 4.009740 5.155680 4.027646 22 C 7.253307 5.378063 4.956989 6.215885 4.523299 23 H 8.155705 6.191323 5.810634 6.930704 5.214881 24 H 7.082270 5.376919 5.142832 6.292793 4.382050 25 C 7.807276 6.077096 5.449338 6.973928 5.522940 26 H 7.732926 5.963291 5.174678 6.776054 5.625860 27 H 8.913847 7.164552 6.552434 8.043868 6.527397 28 C 7.465178 6.065414 5.483319 7.086176 5.660570 29 H 8.154829 6.857774 6.169749 7.864164 6.616528 30 H 7.908182 6.590802 6.164561 7.645333 6.008257 31 C 6.069362 4.849926 4.289982 5.909644 4.663291 32 C 5.643448 4.486322 3.685967 5.451114 4.709663 33 C 5.414995 4.435735 4.192426 5.550503 4.105367 34 C 4.410581 3.567882 2.792392 4.491221 4.173162 35 H 6.457586 5.221800 4.289067 6.088613 5.495705 36 C 4.113653 3.504785 3.433821 4.612248 3.478470 37 H 6.098178 5.139579 5.042660 6.240560 4.548763 38 C 3.436317 2.932756 2.593967 3.959433 3.485418 39 H 4.456062 3.771511 2.861773 4.499385 4.668143 40 H 3.913086 3.659192 3.903141 4.705376 3.511685 11 12 13 14 15 11 H 0.000000 12 H 1.801054 0.000000 13 C 2.173068 2.166522 0.000000 14 H 2.968584 2.265762 1.124982 0.000000 15 H 2.891775 2.972737 1.120404 1.793758 0.000000 16 C 2.524755 3.186509 1.517497 2.162565 2.163500 17 H 3.536753 3.855281 2.170856 2.302051 2.732178 18 H 2.179779 3.058065 2.172262 2.739002 3.055803 19 C 3.189725 4.306556 2.515744 3.399263 2.553199 20 H 2.821260 4.154576 2.647786 3.718308 2.518703 21 H 4.079250 4.944219 2.890479 3.609806 2.561789 22 C 4.028807 5.367622 3.839993 4.643610 4.048910 23 H 4.832138 5.955693 4.301451 4.899908 4.529563 24 H 3.674282 5.105919 3.988147 4.770248 4.453319 25 C 4.965170 6.483945 4.982001 5.900843 4.961937 26 H 5.238905 6.663650 4.990709 5.926296 4.719028 27 H 5.958488 7.440026 5.893461 6.727253 5.902955 28 C 4.893449 6.614698 5.525212 6.547006 5.587969 29 H 5.882591 7.610411 6.484181 7.527865 6.422596 30 H 5.116388 6.846563 5.953854 6.912387 6.204565 31 C 3.884769 5.642924 4.832620 5.926556 4.878332 32 C 4.183177 5.778497 4.871325 5.993927 4.620257 33 C 3.124172 4.918734 4.623737 5.657481 4.939457 34 C 3.788141 5.190470 4.650311 5.742420 4.359244 35 H 5.083492 6.599257 5.438917 6.534891 5.019878 36 C 2.572736 4.214021 4.392423 5.392626 4.698121 37 H 3.473998 5.211865 5.032995 5.970817 5.525513 38 C 2.957838 4.341435 4.375278 5.404955 4.370775 39 H 4.503499 5.671666 5.084858 6.122161 4.588419 40 H 2.559603 3.980198 4.657258 5.525800 5.144142 16 17 18 19 20 16 C 0.000000 17 H 1.120786 0.000000 18 H 1.123764 1.795056 0.000000 19 C 1.518634 2.162800 2.174352 0.000000 20 H 2.172495 3.088045 2.644181 1.123649 0.000000 21 H 2.171086 2.421068 3.092247 1.119557 1.805690 22 C 2.509197 2.880895 2.628878 1.512799 2.147050 23 H 2.860928 2.784226 3.060089 2.157210 3.070978 24 H 2.640779 3.114302 2.263458 2.168208 2.605071 25 C 3.852691 4.311613 4.004666 2.521988 2.645489 26 H 4.084680 4.549666 4.494818 2.584298 2.548610 27 H 4.637167 4.893173 4.748967 3.402464 3.715419 28 C 4.556966 5.253035 4.438280 3.388683 3.077449 29 H 5.580773 6.255625 5.538973 4.299658 3.915050 30 H 4.856324 5.488422 4.497479 3.931356 3.782756 31 C 4.214691 5.142710 4.082173 3.222222 2.488734 32 C 4.597527 5.561084 4.743030 3.501455 2.509486 33 C 4.107868 5.108136 3.657067 3.600430 2.928447 34 C 4.802706 5.858429 4.954524 4.030654 2.910987 35 H 5.117998 5.969917 5.421193 3.822961 2.955618 36 C 4.338585 5.432839 3.929722 4.118773 3.280342 37 H 4.307864 5.193710 3.625291 3.975360 3.568506 38 C 4.657848 5.775247 4.564736 4.296527 3.256713 39 H 5.438156 6.449744 5.743225 4.650223 3.544206 40 H 4.694564 5.750386 4.103004 4.785183 4.075960 21 22 23 24 25 21 H 0.000000 22 C 2.169177 0.000000 23 H 2.430626 1.121121 0.000000 24 H 3.093515 1.124701 1.800218 0.000000 25 C 2.882644 1.512149 2.154676 2.163813 0.000000 26 H 2.573694 2.172330 2.734969 3.057432 1.119187 27 H 3.614742 2.152442 2.279351 2.714440 1.122199 28 C 4.018425 2.531686 3.408240 2.573288 1.525101 29 H 4.755491 3.486063 4.248000 3.657826 2.163274 30 H 4.695113 2.818236 3.556419 2.455002 2.167646 31 C 3.984557 2.983605 4.071776 2.908565 2.487526 32 C 3.987922 3.731693 4.792948 3.963633 3.143485 33 C 4.583139 3.451821 4.525970 2.946675 3.468585 34 C 4.526639 4.636354 5.713253 4.772792 4.368175 35 H 4.040344 3.995956 4.939260 4.459462 3.114119 36 C 5.060724 4.415817 5.493081 3.970403 4.608481 37 H 5.030302 3.514973 4.463381 2.717015 3.672279 38 C 5.017506 4.920551 6.011466 4.769980 4.977510 39 H 4.938793 5.412320 6.435479 5.685889 5.089194 40 H 5.785158 5.076708 6.088010 4.462266 5.454936 26 27 28 29 30 26 H 0.000000 27 H 1.805400 0.000000 28 C 2.168510 2.156238 0.000000 29 H 2.460999 2.476993 1.124124 0.000000 30 H 3.092674 2.450565 1.121346 1.806202 0.000000 31 C 2.785324 3.437396 1.476189 2.134649 2.143492 32 C 2.907926 4.151758 2.500860 2.747670 3.423935 33 C 3.972936 4.373215 2.498051 3.301176 2.600715 34 C 4.104091 5.436660 3.778371 4.105473 4.572327 35 H 2.564501 3.995700 2.713397 2.621271 3.782088 36 C 4.917219 5.608475 3.776297 4.494094 3.993129 37 H 4.421248 4.391956 2.708983 3.581290 2.347727 38 C 4.970713 6.058652 4.286240 4.830422 4.809340 39 H 4.620582 6.137209 4.636286 4.823830 5.520985 40 H 5.863601 6.408940 4.637182 5.407395 4.661394 31 32 33 34 35 31 C 0.000000 32 C 1.404952 0.000000 33 C 1.401334 2.417899 0.000000 34 C 2.429808 1.393949 2.792347 0.000000 35 H 2.154039 1.075392 3.394843 2.139351 0.000000 36 C 2.426683 2.789638 1.394771 2.417556 3.865010 37 H 2.150464 3.395481 1.075833 3.868116 4.288933 38 C 2.815430 2.426356 2.427419 1.402915 3.396638 39 H 3.400683 2.140810 3.867937 1.075613 2.455786 40 H 3.399670 3.866021 2.144553 3.393189 4.941390 36 37 38 39 40 36 C 0.000000 37 H 2.141600 0.000000 38 C 1.401306 3.398002 0.000000 39 H 3.394672 4.943699 2.152622 0.000000 40 H 1.076396 2.462600 2.147826 4.285728 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): 0.7110634 0.4747073 0.3301351 Leave Link 202 at Thu May 7 12:26:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:26:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.049838371 ECS= 6.590346364 EG= 0.702907802 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.343092538 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 650.7829440465 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:26:46 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:26:46 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:26:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:26:46 2009, MaxMem= 157286400 cpu: 0.4 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.416429970695162E-01 DIIS: error= 5.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.416429970695162E-01 IErMin= 1 ErrMin= 5.08D-03 ErrMax= 5.08D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.05D-04 MaxDP=1.06D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.467558702779343E-01 Delta-E= -0.005112873208 Rises=F Damp=F DIIS: error= 2.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.467558702779343E-01 IErMin= 2 ErrMin= 2.23D-03 ErrMax= 2.23D-03 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.23D-02 Coeff-Com: -0.609D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.595D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.69D-04 MaxDP=7.82D-03 DE=-5.11D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.479305722395793E-01 Delta-E= -0.001174701962 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.479305722395793E-01 IErMin= 3 ErrMin= 2.63D-04 ErrMax= 2.63D-04 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.193D+00-0.602D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.193D+00-0.600D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=9.26D-05 MaxDP=1.19D-03 DE=-1.17D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.479563749710223E-01 Delta-E= -0.000025802731 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.479563749710223E-01 IErMin= 4 ErrMin= 3.69D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.820D-01 0.260D+00-0.678D+00 0.150D+01 Coeff: -0.820D-01 0.260D+00-0.678D+00 0.150D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.41D-04 DE=-2.58D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.479570283876001E-01 Delta-E= -0.000000653417 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.479570283876001E-01 IErMin= 5 ErrMin= 7.24D-06 ErrMax= 7.24D-06 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.739D-01 0.198D+00-0.571D+00 0.142D+01 Coeff: 0.232D-01-0.739D-01 0.198D+00-0.571D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=3.13D-05 DE=-6.53D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.479570564426695E-01 Delta-E= -0.000000028055 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.479570564426695E-01 IErMin= 6 ErrMin= 9.93D-07 ErrMax= 9.93D-07 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.508D-02 0.162D-01-0.438D-01 0.138D+00-0.471D+00 0.137D+01 Coeff: -0.508D-02 0.162D-01-0.438D-01 0.138D+00-0.471D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.03D-07 MaxDP=7.90D-06 DE=-2.81D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.479570575731714E-01 Delta-E= -0.000000001131 Rises=F Damp=F DIIS: error= 4.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.479570575731714E-01 IErMin= 7 ErrMin= 4.23D-07 ErrMax= 4.23D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03-0.145D-02 0.401D-02-0.148D-01 0.726D-01-0.398D+00 Coeff-Com: 0.134D+01 Coeff: 0.452D-03-0.145D-02 0.401D-02-0.148D-01 0.726D-01-0.398D+00 Coeff: 0.134D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=3.44D-06 DE=-1.13D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.479570577089135E-01 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.479570577089135E-01 IErMin= 8 ErrMin= 2.42D-07 ErrMax= 2.42D-07 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-03-0.123D-02 0.327D-02-0.929D-02 0.217D-01 0.314D-01 Coeff-Com: -0.711D+00 0.167D+01 Coeff: 0.388D-03-0.123D-02 0.327D-02-0.929D-02 0.217D-01 0.314D-01 Coeff: -0.711D+00 0.167D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.73D-06 DE=-1.36D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.479570577580262E-01 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.479570577580262E-01 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 7.68D-13 BMatP= 3.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-03 0.535D-03-0.142D-02 0.435D-02-0.138D-01 0.352D-01 Coeff-Com: 0.487D-01-0.672D+00 0.160D+01 Coeff: -0.168D-03 0.535D-03-0.142D-02 0.435D-02-0.138D-01 0.352D-01 Coeff: 0.487D-01-0.672D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.66D-08 MaxDP=1.56D-06 DE=-4.91D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.479570577692812E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.479570577692812E-01 IErMin=10 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 7.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.397D-05-0.124D-04 0.345D-04-0.150D-03 0.691D-03-0.280D-02 Coeff-Com: 0.346D-01-0.248D-01-0.386D+00 0.138D+01 Coeff: 0.397D-05-0.124D-04 0.345D-04-0.150D-03 0.691D-03-0.280D-02 Coeff: 0.346D-01-0.248D-01-0.386D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=5.01D-07 DE=-1.13D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.479570577697359E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.479570577697359E-01 IErMin=11 ErrMin= 6.61D-09 ErrMax= 6.61D-09 EMaxC= 1.00D-01 BMatC= 1.12D-14 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-05-0.115D-04 0.326D-04-0.997D-04 0.301D-03-0.136D-02 Coeff-Com: 0.317D-03 0.191D-01-0.355D-01-0.202D+00 0.122D+01 Coeff: 0.353D-05-0.115D-04 0.326D-04-0.997D-04 0.301D-03-0.136D-02 Coeff: 0.317D-03 0.191D-01-0.355D-01-0.202D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=9.75D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=6.19D-09 MaxDP=9.75D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.479570577697E-01 A.U. after 12 cycles Convg = 0.6190D-08 -V/T = 0.9997 KE=-1.436562817483D+02 PE=-1.098520329549D+03 EE= 5.913457101931D+02 Leave Link 502 at Thu May 7 12:26:47 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:26:47 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:26:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:26:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.30976989D-02 5.61589875D-03-3.42757214D-02 Cartesian Forces: Max 0.017941971 RMS 0.005227981 Leave Link 716 at Thu May 7 12:26:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:26:49 2009, MaxMem= 157286400 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 203.1931910523 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:26:49 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.384D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:26:49 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:26:50 2009, MaxMem= 157286400 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= -231.084967474530 Leave Link 401 at Thu May 7 12:26:51 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:26:55 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000153 CU -0.000148 UV -0.000144 TOTAL -230.774905 ITN= 1 MaxIt= 64 E= -230.7744592302 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7750353692 DE=-5.76D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7751122162 DE=-7.68D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7751282393 DE=-1.60D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7751318832 DE=-3.64D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7751328828 DE=-1.00D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7751332018 DE=-3.19D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7751333158 DE=-1.14D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7751333616 DE=-4.57D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7751333821 DE=-2.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7751333922 DE=-1.01D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7751333975 DE=-5.33D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7751334005 ( 1) 0.9385089 ( 3)-0.1531482 ( 69)-0.1482988 ( 28) 0.1384910 ( 24)-0.1156813 ( 21)-0.1114885 ( 64)-0.1111806 ( 101)-0.0420163 ( 29)-0.0415990 ( 60)-0.0390410 ( 110) 0.0336483 ( 31)-0.0335081 ( 11)-0.0332705 ( 26) 0.0331567 ( 40)-0.0329263 ( 14)-0.0328026 ( 78)-0.0318180 ( 105) 0.0262381 ( 154)-0.0258021 ( 98) 0.0142673 ( 171) 0.0141326 ( 57)-0.0134355 ( 74)-0.0132588 ( 150)-0.0123251 ( 32) 0.0110402 ( 112) 0.0108427 ( 93)-0.0108318 ( 126) 0.0106664 ( 157) 0.0103091 ( 116) 0.0101294 ( 153) 0.0097726 ( 135) 0.0092760 ( 158) 0.0089428 ( 114) 0.0074807 ( 67) 0.0074632 ( 55) 0.0072055 ( 66)-0.0071339 ( 146) 0.0070999 ( 122)-0.0069379 ( 84)-0.0061890 ( 51) 0.0061463 ( 61)-0.0057358 ( 139)-0.0057071 ( 175)-0.0048481 ( 108) 0.0041987 ( 119) 0.0038780 ( 133) 0.0018027 ( 162) 0.0017853 ( 113)-0.0017372 ( 70)-0.0017327 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195892D+01 2 -0.216875D-06 0.189854D+01 3 0.189994D-08 -0.757506D-08 0.189556D+01 4 0.173497D-06 -0.473296D-06 0.140868D-06 0.105836D+00 5 0.790843D-07 0.200549D-07 0.390399D-06 0.262042D-07 0.384017D-01 6 -0.843053D-07 0.927237D-08 0.386797D-07 -0.793556D-08 -0.286405D-06 6 6 0.102736D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:27:23 2009, MaxMem= 157286400 cpu: 28.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:27:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433096 TIMES. Leave Link 702 at Thu May 7 12:27:26 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875494 KCalc= 0 KAssym= 607265 1 0 176912 411624 46266 765 2 0 72416 266532 46788 1020 3 0 3068 18597 4881 135 4 0 99168 175574 30108 780 5 0 24132 59314 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:27:34 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.81028659D-02 1.08014531D-02-4.45543213D-02 Cartesian Forces: Max 0.011666022 RMS 0.002428902 Leave Link 716 at Thu May 7 12:27:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:27:35 2009, MaxMem= 157286400 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= 85.922114338 ECS= 2.331816502 EG= 0.202935669 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.456866508 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 119.7412883430 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:27:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:27:35 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:27:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:27:35 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.397974699836396E-01 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.397974699836396E-01 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.28D-04 MaxDP=4.95D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.390461727680815E-01 Delta-E= -0.000751297216 Rises=F Damp=F DIIS: error= 9.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.390461727680815E-01 IErMin= 2 ErrMin= 9.46D-04 ErrMax= 9.46D-04 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.46D-03 Coeff-Com: -0.640D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.634D+00 0.163D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.19D-04 MaxDP=3.86D-03 DE=-7.51D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.388453904243420E-01 Delta-E= -0.000200782344 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.388453904243420E-01 IErMin= 3 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: 0.255D+00-0.760D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.255D+00-0.758D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.51D-04 MaxDP=6.84D-04 DE=-2.01D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.388384254045633E-01 Delta-E= -0.000006965020 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.388384254045633E-01 IErMin= 4 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.341D+00-0.765D+00 0.154D+01 Coeff: -0.112D+00 0.341D+00-0.765D+00 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=1.05D-04 DE=-6.97D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.388382549397193E-01 Delta-E= -0.000000170465 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.388382549397193E-01 IErMin= 5 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 2.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-01-0.905D-01 0.206D+00-0.476D+00 0.133D+01 Coeff: 0.297D-01-0.905D-01 0.206D+00-0.476D+00 0.133D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=1.24D-05 DE=-1.70D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.388382518414829E-01 Delta-E= -0.000000003098 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.388382518414829E-01 IErMin= 6 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 3.49D-11 BMatP= 5.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.410D-01-0.932D-01 0.219D+00-0.710D+00 0.156D+01 Coeff: -0.134D-01 0.410D-01-0.932D-01 0.219D+00-0.710D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.96D-07 MaxDP=6.31D-06 DE=-3.10D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.388382515153296E-01 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.388382515153296E-01 IErMin= 7 ErrMin= 3.15D-07 ErrMax= 3.15D-07 EMaxC= 1.00D-01 BMatC= 5.26D-12 BMatP= 3.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.474D-02-0.144D-01 0.328D-01-0.777D-01 0.271D+00-0.868D+00 Coeff-Com: 0.165D+01 Coeff: 0.474D-02-0.144D-01 0.328D-01-0.777D-01 0.271D+00-0.868D+00 Coeff: 0.165D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=3.60D-06 DE=-3.26D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.388382514430816E-01 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.58D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.388382514430816E-01 IErMin= 8 ErrMin= 1.58D-07 ErrMax= 1.58D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 5.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-03 0.128D-02-0.287D-02 0.683D-02-0.350D-01 0.252D+00 Coeff-Com: -0.105D+01 0.182D+01 Coeff: -0.424D-03 0.128D-02-0.287D-02 0.683D-02-0.350D-01 0.252D+00 Coeff: -0.105D+01 0.182D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.20D-07 MaxDP=1.96D-06 DE=-7.22D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.388382514267960E-01 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.388382514267960E-01 IErMin= 9 ErrMin= 4.71D-08 ErrMax= 4.71D-08 EMaxC= 1.00D-01 BMatC= 9.20D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03 0.846D-03-0.191D-02 0.442D-02-0.119D-01-0.831D-02 Coeff-Com: 0.234D+00-0.773D+00 0.156D+01 Coeff: -0.278D-03 0.846D-03-0.191D-02 0.442D-02-0.119D-01-0.831D-02 Coeff: 0.234D+00-0.773D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.22D-08 MaxDP=5.63D-07 DE=-1.63D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.388382514256023E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.83D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.388382514256023E-01 IErMin=10 ErrMin= 6.83D-09 ErrMax= 6.83D-09 EMaxC= 1.00D-01 BMatC= 6.28D-15 BMatP= 9.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.489D-03 0.111D-02-0.255D-02 0.747D-02-0.894D-02 Coeff-Com: -0.524D-01 0.249D+00-0.702D+00 0.151D+01 Coeff: 0.161D-03-0.489D-03 0.111D-02-0.255D-02 0.747D-02-0.894D-02 Coeff: -0.524D-01 0.249D+00-0.702D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=9.09D-08 DE=-1.19D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.388382514255738E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.25D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.388382514255738E-01 IErMin=11 ErrMin= 2.25D-09 ErrMax= 2.25D-09 EMaxC= 1.00D-01 BMatC= 5.90D-16 BMatP= 6.28D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-04 0.219D-03-0.494D-03 0.113D-02-0.322D-02 0.361D-02 Coeff-Com: 0.236D-01-0.110D+00 0.317D+00-0.882D+00 0.165D+01 Coeff: -0.719D-04 0.219D-03-0.494D-03 0.113D-02-0.322D-02 0.361D-02 Coeff: 0.236D-01-0.110D+00 0.317D+00-0.882D+00 0.165D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.36D-09 MaxDP=3.66D-08 DE=-2.84D-14 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.36D-09 MaxDP=3.66D-08 DE=-2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.388382514256E-01 A.U. after 12 cycles Convg = 0.5361D-08 -V/T = 1.0008 KE=-4.958693580074D+01 PE=-1.689947436084D+02 EE= 9.887922931751D+01 Leave Link 502 at Thu May 7 12:27:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:27:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:27:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:27:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.28560348D-02 1.26574041D-02-5.10089445D-02 Cartesian Forces: Max 0.026549583 RMS 0.007016661 Leave Link 716 at Thu May 7 12:27:36 2009, MaxMem= 157286400 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: 0.038838251426 ONIOM: gridpoint 2 method: high system: model energy: -230.775133400456 ONIOM: gridpoint 3 method: low system: real energy: -0.047957057770 ONIOM: extrapolated energy = -230.861928709651 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.83445301D-02 3.75994772D-03-2.78210982D-02 ONIOM: Dipole moment (Debye): X= 0.0466 Y= 0.0096 Z= -0.0707 Tot= 0.0852 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:27:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.83445301D-02 3.75994772D-03-2.78210982D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002030356 0.001137225 -0.000180360 2 1 0.000081105 -0.000907106 -0.000237234 3 1 0.000079350 0.000132993 -0.000312489 4 6 0.000811329 -0.000405899 0.000486797 5 1 0.000707502 -0.000420003 -0.000632993 6 1 -0.000745234 -0.000588412 -0.000128631 7 6 0.001557307 0.002637916 0.000908896 8 1 0.000533700 -0.000401784 0.000208377 9 1 -0.000006215 0.000359914 -0.001123649 10 6 -0.002088150 -0.002400299 -0.000020432 11 1 0.000492503 0.000615751 0.002139802 12 1 -0.000130592 -0.000239251 0.000165976 13 6 -0.000330077 0.000125587 -0.003286388 14 1 -0.000245914 0.000006943 0.001360639 15 1 -0.000423380 -0.001337872 0.000285040 16 6 -0.000035905 -0.000640735 0.001734939 17 1 0.000663998 -0.000761079 -0.000830239 18 1 0.000238801 -0.000817048 -0.000176751 19 6 -0.002997327 0.002258222 -0.000283466 20 1 -0.001301560 -0.000168275 -0.002271933 21 1 0.000609973 -0.000161656 -0.000398286 22 6 0.003216206 0.004546965 -0.001141884 23 1 0.001079785 0.000502895 -0.000902388 24 1 -0.000181144 -0.000999789 -0.000189708 25 6 -0.001575606 0.000329072 0.003794996 26 1 -0.000156204 -0.001083056 -0.001003707 27 1 0.000002993 -0.000564882 0.001016793 28 6 -0.001131372 -0.003304166 -0.001754697 29 1 0.000134151 -0.000025171 0.000124976 30 1 -0.000238506 0.001069905 0.000333227 31 6 0.000593690 -0.001153623 0.000688857 32 6 -0.000141241 0.000515733 0.000882055 33 6 -0.000233598 0.000781500 -0.000041396 34 6 -0.000534406 0.000565717 -0.000277329 35 1 0.000884490 0.000184693 -0.000011709 36 6 -0.000048109 0.000649817 0.001043875 37 1 0.000098631 0.000174883 -0.000026729 38 6 -0.001638708 -0.000038906 -0.000019079 39 1 0.000006373 -0.000196660 -0.000186778 40 1 0.000361006 0.000019941 0.000263010 ------------------------------------------------------------------- Cartesian Forces: Max 0.004546965 RMS 0.001162286 Leave Link 716 at Thu May 7 12:27:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005318886 RMS 0.000842104 Search for a local minimum. Step number 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84210D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -1.03D-03 DEPred=-8.90D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D+00 8.3030D-01 Trust test= 1.16D+00 RLast= 2.77D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00175 0.00274 0.00298 0.00515 Eigenvalues --- 0.00651 0.01010 0.01080 0.01614 0.01705 Eigenvalues --- 0.01823 0.01880 0.01963 0.02107 0.02296 Eigenvalues --- 0.02366 0.02435 0.02694 0.03049 0.03428 Eigenvalues --- 0.03563 0.03594 0.03955 0.04272 0.04544 Eigenvalues --- 0.04651 0.04670 0.04790 0.04817 0.04868 Eigenvalues --- 0.05022 0.05037 0.05320 0.05460 0.05943 Eigenvalues --- 0.06271 0.06819 0.07346 0.08102 0.08200 Eigenvalues --- 0.08287 0.08312 0.08500 0.08547 0.08575 Eigenvalues --- 0.08922 0.09191 0.09261 0.09774 0.10162 Eigenvalues --- 0.11824 0.12159 0.12338 0.12368 0.12614 Eigenvalues --- 0.12979 0.13382 0.14120 0.15933 0.15993 Eigenvalues --- 0.16005 0.16103 0.16320 0.19934 0.20725 Eigenvalues --- 0.21341 0.21983 0.22157 0.22841 0.23106 Eigenvalues --- 0.24149 0.24458 0.25691 0.27221 0.27716 Eigenvalues --- 0.28207 0.28805 0.29744 0.30291 0.31963 Eigenvalues --- 0.33905 0.36125 0.36558 0.36822 0.37006 Eigenvalues --- 0.37076 0.37101 0.37160 0.37207 0.37226 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37233 0.37258 0.37267 0.37315 Eigenvalues --- 0.37338 0.37426 0.37635 0.38253 0.39881 Eigenvalues --- 0.40193 0.41002 0.44100 0.45133 0.46872 Eigenvalues --- 0.48934 0.50573 0.55450 0.592471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.48098705D-03 EMin= 5.18175387D-04 Quartic linear search produced a step of 0.38006. Iteration 1 RMS(Cart)= 0.06293268 RMS(Int)= 0.00180488 Iteration 2 RMS(Cart)= 0.00323224 RMS(Int)= 0.00029638 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00029636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12016 0.00092 -0.00036 0.00343 0.00307 2.12323 R2 2.12491 -0.00017 0.00005 -0.00041 -0.00036 2.12455 R3 2.88108 -0.00101 -0.00115 -0.00156 -0.00261 2.87847 R4 2.78915 -0.00153 -0.00296 -0.00060 -0.00343 2.78572 R5 2.12238 -0.00064 0.00027 -0.00219 -0.00193 2.12045 R6 2.11739 0.00076 0.00036 0.00304 0.00341 2.12080 R7 2.87503 -0.00080 0.00378 -0.00407 -0.00043 2.87459 R8 2.12061 0.00065 0.00049 0.00233 0.00282 2.12343 R9 2.11484 0.00100 0.00051 0.00376 0.00427 2.11911 R10 2.87514 -0.00351 0.00035 -0.00964 -0.00927 2.86587 R11 2.11929 0.00218 0.00174 0.00604 0.00778 2.12708 R12 2.12031 -0.00023 0.00032 -0.00106 -0.00075 2.11956 R13 2.86904 -0.00043 -0.00055 0.00281 0.00209 2.87114 R14 2.12591 -0.00124 -0.00039 -0.00557 -0.00596 2.11995 R15 2.11726 0.00121 0.00062 0.00469 0.00531 2.12257 R16 2.86765 0.00033 -0.00044 0.00570 0.00519 2.87285 R17 2.11798 0.00066 0.00049 0.00070 0.00119 2.11917 R18 2.12361 -0.00082 -0.00034 -0.00337 -0.00371 2.11990 R19 2.86980 -0.00274 0.00050 -0.00918 -0.00885 2.86095 R20 2.12339 0.00055 0.00000 0.00271 0.00271 2.12610 R21 2.11566 0.00066 0.00095 0.00150 0.00245 2.11810 R22 2.85878 0.00344 0.00296 0.00078 0.00371 2.86248 R23 2.11861 0.00135 0.00072 0.00326 0.00399 2.12260 R24 2.12538 -0.00077 0.00053 -0.00234 -0.00181 2.12357 R25 2.85755 0.00532 0.00251 0.00862 0.01099 2.86854 R26 2.11496 0.00135 -0.00007 0.00470 0.00463 2.11959 R27 2.12065 0.00044 0.00020 0.00055 0.00075 2.12140 R28 2.88202 -0.00011 0.00201 -0.00229 -0.00018 2.88184 R29 2.12429 0.00012 -0.00026 0.00076 0.00050 2.12478 R30 2.11904 0.00111 0.00013 0.00348 0.00361 2.12264 R31 2.78959 -0.00255 -0.00061 -0.00330 -0.00378 2.78581 R32 2.65497 -0.00157 0.00003 -0.00475 -0.00464 2.65034 R33 2.64814 0.00036 0.00058 0.00272 0.00328 2.65142 R34 2.63418 -0.00039 -0.00122 0.00059 -0.00030 2.63388 R35 2.03220 0.00037 -0.00007 0.00134 0.00127 2.03347 R36 2.63573 -0.00035 0.00029 -0.00042 -0.00033 2.63540 R37 2.03303 0.00017 0.00011 0.00048 0.00059 2.03362 R38 2.65112 -0.00064 -0.00127 -0.00082 -0.00185 2.64927 R39 2.03261 0.00025 0.00001 0.00084 0.00085 2.03346 R40 2.64808 0.00128 0.00057 0.00269 0.00308 2.65117 R41 2.03409 -0.00025 0.00006 -0.00085 -0.00078 2.03331 A1 1.86728 0.00021 0.00170 -0.00020 0.00143 1.86871 A2 1.90195 -0.00070 -0.00149 -0.00238 -0.00380 1.89815 A3 1.92421 0.00000 -0.00055 -0.00364 -0.00397 1.92024 A4 1.89901 0.00002 0.00078 -0.00238 -0.00135 1.89766 A5 1.91244 -0.00041 -0.00087 0.00260 0.00186 1.91429 A6 1.95662 0.00086 0.00051 0.00571 0.00564 1.96226 A7 1.89565 0.00010 -0.00154 0.00798 0.00670 1.90235 A8 1.89206 -0.00054 -0.00179 -0.00320 -0.00463 1.88743 A9 1.97372 0.00093 0.00280 -0.00527 -0.00350 1.97023 A10 1.86378 0.00028 0.00144 0.00361 0.00491 1.86869 A11 1.92651 -0.00059 0.00076 -0.00775 -0.00664 1.91987 A12 1.90859 -0.00021 -0.00178 0.00520 0.00367 1.91226 A13 1.91012 0.00035 -0.00040 0.00133 0.00054 1.91066 A14 1.91568 -0.00049 -0.00246 0.00008 -0.00235 1.91333 A15 1.95126 0.00079 0.00292 -0.00377 -0.00027 1.95099 A16 1.86559 0.00025 0.00028 0.00539 0.00576 1.87134 A17 1.90741 -0.00059 -0.00016 -0.00016 -0.00053 1.90688 A18 1.91177 -0.00034 -0.00029 -0.00244 -0.00287 1.90891 A19 1.88284 0.00127 0.00152 0.00304 0.00485 1.88770 A20 1.90365 0.00047 -0.00042 0.00169 0.00164 1.90529 A21 1.98253 -0.00260 0.00423 -0.01561 -0.01244 1.97010 A22 1.86391 -0.00028 0.00146 0.00142 0.00270 1.86660 A23 1.91823 0.00051 -0.00451 0.00745 0.00302 1.92125 A24 1.90883 0.00076 -0.00234 0.00294 0.00109 1.90992 A25 1.89862 0.00078 -0.00190 0.00779 0.00627 1.90489 A26 1.92845 -0.00042 0.00066 -0.00518 -0.00484 1.92361 A27 1.97311 -0.00118 0.00071 -0.01227 -0.01172 1.96139 A28 1.85081 0.00014 0.00147 0.00704 0.00849 1.85930 A29 1.90139 -0.00008 -0.00090 0.00019 -0.00061 1.90078 A30 1.90725 0.00084 -0.00003 0.00375 0.00366 1.91091 A31 1.91681 0.00002 -0.00160 -0.00232 -0.00370 1.91312 A32 1.91568 0.00005 -0.00274 -0.00254 -0.00472 1.91096 A33 1.95321 -0.00042 0.00084 -0.00248 -0.00295 1.95026 A34 1.85372 0.00031 0.00160 0.00769 0.00906 1.86279 A35 1.90459 0.00030 -0.00008 0.00064 0.00129 1.90588 A36 1.91716 -0.00022 0.00204 -0.00046 0.00161 1.91877 A37 1.91477 -0.00197 0.00053 -0.00815 -0.00827 1.90649 A38 1.91703 -0.00059 -0.00031 -0.00687 -0.00705 1.90998 A39 1.95008 0.00171 0.00027 0.01205 0.01309 1.96317 A40 1.87121 0.00025 0.00051 0.00140 0.00199 1.87321 A41 1.88746 0.00121 -0.00255 0.00794 0.00535 1.89282 A42 1.92138 -0.00065 0.00154 -0.00663 -0.00545 1.91592 A43 1.90357 0.00022 -0.00201 -0.00438 -0.00634 1.89723 A44 1.91479 -0.00023 -0.00455 0.00082 -0.00317 1.91161 A45 1.97166 -0.00088 0.01223 -0.01383 -0.00259 1.96906 A46 1.85988 0.00006 0.00168 0.01013 0.01161 1.87150 A47 1.90093 0.00063 -0.00447 0.00744 0.00360 1.90453 A48 1.90961 0.00025 -0.00345 0.00126 -0.00225 1.90736 A49 1.92685 -0.00109 -0.00169 -0.01509 -0.01680 1.91004 A50 1.89685 -0.00005 -0.00379 0.00894 0.00574 1.90259 A51 1.97098 0.00258 0.00593 0.01148 0.01639 1.98737 A52 1.87298 0.00043 -0.00048 0.00117 0.00052 1.87350 A53 1.90629 -0.00087 0.00007 0.00087 0.00157 1.90786 A54 1.88691 -0.00108 -0.00031 -0.00762 -0.00795 1.87896 A55 1.89436 0.00031 0.00016 -0.00486 -0.00468 1.88968 A56 1.90296 0.00000 -0.00217 -0.00060 -0.00289 1.90007 A57 1.95381 -0.00045 0.00471 0.00702 0.01190 1.96571 A58 1.86925 -0.00002 0.00074 -0.00120 -0.00046 1.86879 A59 1.91308 -0.00002 -0.00288 0.00197 -0.00065 1.91244 A60 1.92814 0.00021 -0.00073 -0.00274 -0.00382 1.92432 A61 2.10201 -0.00160 -0.00002 -0.00437 -0.00339 2.09862 A62 2.10244 0.00045 0.00027 0.00197 0.00127 2.10371 A63 2.07683 0.00113 -0.00048 0.00256 0.00202 2.07885 A64 2.10283 -0.00020 0.00046 -0.00189 -0.00160 2.10124 A65 2.09388 -0.00055 0.00103 -0.00426 -0.00320 2.09068 A66 2.08603 0.00074 -0.00150 0.00576 0.00428 2.09031 A67 2.10183 -0.00075 -0.00017 -0.00060 -0.00058 2.10125 A68 2.09276 0.00037 0.00018 0.00024 0.00033 2.09310 A69 2.08791 0.00037 -0.00007 0.00043 0.00026 2.08817 A70 2.10041 -0.00010 0.00012 0.00155 0.00170 2.10211 A71 2.08812 0.00005 -0.00001 -0.00060 -0.00063 2.08749 A72 2.09427 0.00004 -0.00012 -0.00113 -0.00127 2.09300 A73 2.10293 -0.00042 -0.00044 -0.00173 -0.00215 2.10078 A74 2.09200 -0.00018 0.00018 -0.00196 -0.00181 2.09019 A75 2.08771 0.00059 0.00026 0.00347 0.00371 2.09142 A76 2.10980 -0.00200 -0.00138 -0.00981 -0.01072 2.09908 A77 2.09368 0.00167 0.00112 0.00949 0.01018 2.10386 A78 2.07885 0.00031 0.00027 0.00007 0.00028 2.07913 D1 2.89925 0.00028 0.00991 0.02456 0.03463 2.93389 D2 0.88035 0.00018 0.00999 0.01776 0.02775 0.90810 D3 -1.23910 0.00022 0.01167 0.01685 0.02861 -1.21049 D4 0.86902 0.00040 0.00827 0.02742 0.03575 0.90477 D5 -1.14988 0.00030 0.00834 0.02062 0.02887 -1.12101 D6 3.01385 0.00034 0.01003 0.01971 0.02973 3.04358 D7 -1.24901 0.00036 0.00851 0.02207 0.03068 -1.21833 D8 3.01527 0.00026 0.00858 0.01527 0.02380 3.03907 D9 0.89583 0.00030 0.01027 0.01437 0.02466 0.92048 D10 0.09841 0.00059 -0.00426 0.03329 0.02909 0.12750 D11 -3.08816 0.00028 -0.00394 0.02685 0.02288 -3.06529 D12 2.14909 0.00059 -0.00303 0.03246 0.02959 2.17869 D13 -1.03748 0.00029 -0.00271 0.02601 0.02338 -1.01410 D14 -2.02380 0.00090 -0.00231 0.03500 0.03290 -1.99090 D15 1.07282 0.00059 -0.00199 0.02855 0.02669 1.09950 D16 0.17577 -0.00004 0.01181 0.05164 0.06348 0.23924 D17 2.21803 0.00019 0.01048 0.05898 0.06939 2.28742 D18 -1.94003 -0.00005 0.01037 0.05341 0.06396 -1.87607 D19 2.30338 0.00031 0.01234 0.05257 0.06484 2.36823 D20 -1.93754 0.00054 0.01101 0.05991 0.07076 -1.86678 D21 0.18759 0.00030 0.01090 0.05434 0.06533 0.25291 D22 -1.93433 0.00018 0.01348 0.05554 0.06911 -1.86523 D23 0.10792 0.00041 0.01215 0.06288 0.07503 0.18295 D24 2.23305 0.00017 0.01204 0.05731 0.06959 2.30264 D25 0.75952 0.00081 0.00929 0.04134 0.05045 0.80996 D26 -1.25882 0.00022 0.00697 0.03714 0.04376 -1.21506 D27 2.89040 0.00067 0.00740 0.04278 0.04961 2.94001 D28 -1.35785 0.00026 0.00801 0.04224 0.05031 -1.30755 D29 2.90700 -0.00034 0.00568 0.03803 0.04362 2.95062 D30 0.77304 0.00012 0.00611 0.04368 0.04947 0.82251 D31 2.88689 0.00049 0.00792 0.03724 0.04532 2.93221 D32 0.86855 -0.00011 0.00560 0.03303 0.03863 0.90718 D33 -1.26541 0.00034 0.00603 0.03868 0.04448 -1.22093 D34 1.90058 -0.00017 -0.00889 -0.10099 -0.10976 1.79082 D35 -0.12440 -0.00056 -0.00994 -0.11111 -0.12094 -0.24534 D36 -2.26808 -0.00050 -0.01090 -0.10330 -0.11382 -2.38190 D37 -2.27146 0.00005 -0.00728 -0.10234 -0.10983 -2.38129 D38 1.98674 -0.00034 -0.00833 -0.11247 -0.12101 1.86573 D39 -0.15693 -0.00028 -0.00929 -0.10466 -0.11389 -0.27083 D40 -0.23051 0.00046 -0.00955 -0.09459 -0.10416 -0.33467 D41 -2.25549 0.00006 -0.01060 -0.10471 -0.11534 -2.37083 D42 1.88402 0.00013 -0.01156 -0.09691 -0.10822 1.77579 D43 -2.51525 -0.00066 -0.01968 -0.05964 -0.07991 -2.59515 D44 -0.48346 -0.00025 -0.02028 -0.05315 -0.07381 -0.55727 D45 1.64983 -0.00078 -0.01903 -0.05720 -0.07704 1.57279 D46 -0.40229 -0.00050 -0.02225 -0.05767 -0.08004 -0.48233 D47 1.62950 -0.00009 -0.02285 -0.05118 -0.07395 1.55555 D48 -2.52040 -0.00062 -0.02161 -0.05523 -0.07718 -2.59757 D49 1.61253 0.00009 -0.02100 -0.04712 -0.06822 1.54431 D50 -2.63887 0.00050 -0.02161 -0.04063 -0.06213 -2.70100 D51 -0.50558 -0.00003 -0.02036 -0.04468 -0.06536 -0.57093 D52 -0.75911 0.00122 0.01094 0.08102 0.09187 -0.66723 D53 1.29351 0.00001 0.01169 0.07380 0.08533 1.37884 D54 -2.85219 -0.00008 0.01361 0.06874 0.08228 -2.76990 D55 -2.88425 0.00127 0.01246 0.08513 0.09758 -2.78667 D56 -0.83163 0.00006 0.01321 0.07791 0.09104 -0.74059 D57 1.30585 -0.00003 0.01513 0.07285 0.08799 1.39385 D58 1.37334 0.00085 0.00944 0.07578 0.08500 1.45833 D59 -2.85723 -0.00036 0.01020 0.06856 0.07846 -2.77878 D60 -0.71975 -0.00045 0.01212 0.06349 0.07541 -0.64434 D61 -1.26921 0.00009 -0.00514 0.05365 0.04804 -1.22117 D62 0.76187 0.00016 -0.00688 0.06379 0.05659 0.81846 D63 2.89750 -0.00028 -0.00610 0.05643 0.04962 2.94712 D64 2.90492 0.00068 -0.00427 0.05106 0.04656 2.95148 D65 -1.34718 0.00075 -0.00601 0.06120 0.05511 -1.29207 D66 0.78845 0.00030 -0.00524 0.05384 0.04814 0.83659 D67 0.86579 0.00004 -0.00427 0.04847 0.04412 0.90990 D68 2.89687 0.00011 -0.00601 0.05861 0.05267 2.94954 D69 -1.25068 -0.00033 -0.00524 0.05125 0.04570 -1.20498 D70 0.49257 0.00056 0.00699 -0.00683 -0.00017 0.49240 D71 2.54241 0.00042 0.00313 -0.00877 -0.00579 2.53662 D72 -1.64714 0.00067 0.00395 -0.00496 -0.00127 -1.64841 D73 -1.62540 0.00042 0.00461 0.00261 0.00706 -1.61834 D74 0.42444 0.00028 0.00075 0.00068 0.00144 0.42588 D75 2.51808 0.00052 0.00157 0.00448 0.00596 2.52404 D76 2.63109 -0.00015 0.00709 -0.01438 -0.00764 2.62345 D77 -1.60226 -0.00029 0.00323 -0.01632 -0.01325 -1.61551 D78 0.49138 -0.00004 0.00405 -0.01251 -0.00874 0.48264 D79 3.12667 -0.00018 -0.00259 -0.02923 -0.03203 3.09464 D80 -1.12595 -0.00004 -0.00281 -0.03366 -0.03669 -1.16264 D81 1.01279 -0.00008 -0.00209 -0.03288 -0.03562 0.97716 D82 0.97552 0.00008 -0.00454 -0.01838 -0.02289 0.95263 D83 3.00609 0.00022 -0.00475 -0.02282 -0.02755 2.97854 D84 -1.13836 0.00018 -0.00404 -0.02204 -0.02648 -1.16484 D85 -1.05718 0.00064 -0.00384 -0.01603 -0.01997 -1.07715 D86 0.97339 0.00078 -0.00405 -0.02046 -0.02463 0.94876 D87 3.11212 0.00074 -0.00333 -0.01968 -0.02356 3.08856 D88 1.21532 0.00022 -0.01471 -0.00007 -0.01456 1.20076 D89 -1.85932 0.00050 -0.01032 -0.00286 -0.01289 -1.87220 D90 -0.88770 0.00013 -0.01606 0.00015 -0.01601 -0.90370 D91 2.32085 0.00041 -0.01166 -0.00264 -0.01433 2.30652 D92 -2.94352 0.00005 -0.01476 0.00206 -0.01277 -2.95629 D93 0.26503 0.00033 -0.01036 -0.00073 -0.01110 0.25393 D94 -3.01687 0.00057 0.00772 -0.00135 0.00651 -3.01036 D95 0.09251 0.00009 0.00688 -0.01553 -0.00852 0.08399 D96 0.05874 0.00027 0.00342 0.00139 0.00483 0.06357 D97 -3.11507 -0.00021 0.00257 -0.01279 -0.01020 -3.12526 D98 3.01951 -0.00076 -0.00736 0.00655 -0.00093 3.01858 D99 -0.08232 -0.00031 -0.00568 0.00450 -0.00121 -0.08353 D100 -0.05608 -0.00038 -0.00304 0.00406 0.00093 -0.05515 D101 3.12527 0.00007 -0.00136 0.00201 0.00065 3.12592 D102 -0.00486 0.00018 -0.00100 -0.00378 -0.00472 -0.00957 D103 3.10720 -0.00038 -0.00116 -0.01088 -0.01209 3.09511 D104 -3.11438 0.00068 -0.00021 0.01052 0.01044 -3.10393 D105 -0.00232 0.00012 -0.00036 0.00342 0.00307 0.00075 D106 -0.00042 0.00007 0.00030 -0.00723 -0.00687 -0.00729 D107 -3.10646 0.00039 0.00028 0.00004 0.00041 -3.10606 D108 3.10152 -0.00038 -0.00137 -0.00519 -0.00658 3.09494 D109 -0.00452 -0.00006 -0.00139 0.00209 0.00069 -0.00383 D110 3.04521 -0.00073 -0.00147 -0.00540 -0.00702 3.03819 D111 -0.05178 -0.00046 -0.00181 0.00075 -0.00115 -0.05294 D112 -0.06674 -0.00016 -0.00131 0.00172 0.00036 -0.06638 D113 3.11946 0.00010 -0.00165 0.00787 0.00623 3.12568 D114 -3.04293 0.00069 0.00188 0.01124 0.01326 -3.02967 D115 0.05448 0.00033 0.00215 0.00465 0.00683 0.06131 D116 0.06320 0.00035 0.00190 0.00387 0.00587 0.06907 D117 -3.12258 -0.00001 0.00217 -0.00272 -0.00056 -3.12314 Item Value Threshold Converged? Maximum Force 0.005319 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.312479 0.001800 NO RMS Displacement 0.063430 0.001200 NO Predicted change in Energy=-9.635778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:27:36 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.401618 1.541085 1.761274 2 1 0 -0.503546 0.464058 1.457917 3 1 0 -1.365438 1.836335 2.259120 4 6 0 -0.219040 2.387678 0.508219 5 1 0 -0.334930 3.470458 0.778874 6 1 0 -1.046715 2.136485 -0.206879 7 6 0 1.124619 2.161354 -0.168033 8 1 0 1.604669 1.236589 0.252677 9 1 0 0.969479 1.985333 -1.264597 10 6 0 2.057652 3.341235 0.025002 11 1 0 2.025986 3.639640 1.109867 12 1 0 1.674269 4.214313 -0.565584 13 6 0 3.487117 3.038142 -0.391123 14 1 0 3.685151 3.503138 -1.392653 15 1 0 3.627587 1.931147 -0.519351 16 6 0 4.504881 3.566238 0.607083 17 1 0 5.447684 3.848785 0.069622 18 1 0 4.111330 4.502820 1.082869 19 6 0 4.827885 2.541690 1.673864 20 1 0 3.888831 1.988301 1.952708 21 1 0 5.549048 1.789023 1.261884 22 6 0 5.403276 3.170839 2.925902 23 1 0 6.434924 3.551215 2.696416 24 1 0 4.779599 4.057722 3.221301 25 6 0 5.478754 2.200683 4.090944 26 1 0 5.592205 1.155638 3.699687 27 1 0 6.393172 2.431097 4.700017 28 6 0 4.274018 2.261892 5.023952 29 1 0 4.403219 1.476829 5.818453 30 1 0 4.266686 3.258106 5.542803 31 6 0 2.998246 2.044779 4.317904 32 6 0 2.690658 0.783794 3.786576 33 6 0 2.115104 3.112430 4.097028 34 6 0 1.562674 0.611960 2.986095 35 1 0 3.352659 -0.046189 3.962066 36 6 0 0.981159 2.937660 3.304238 37 1 0 2.330917 4.082089 4.510883 38 6 0 0.715137 1.694348 2.711250 39 1 0 1.362126 -0.351037 2.549829 40 1 0 0.328314 3.771684 3.114679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123567 0.000000 3 H 1.124265 1.807741 0.000000 4 C 1.523221 2.164067 2.164224 0.000000 5 H 2.166111 3.086741 2.433811 1.122095 0.000000 6 H 2.155058 2.421485 2.504561 1.122279 1.804946 7 C 2.536998 2.859274 3.492434 1.521170 2.177308 8 H 2.528590 2.548328 3.634149 2.171686 3.004846 9 H 3.351590 3.449081 4.229730 2.171942 2.843036 10 C 3.507590 4.109882 4.355864 2.515173 2.511866 11 H 3.274374 4.074800 4.009295 2.639986 2.390001 12 H 4.107276 4.785587 4.782630 2.841524 2.529381 13 C 4.690016 5.096101 5.658217 3.868787 4.020427 14 H 5.522553 5.908210 6.451521 4.483332 4.569207 15 H 4.646277 4.809179 5.714822 4.007600 4.444818 16 C 5.432047 5.952460 6.338961 4.869723 4.843806 17 H 6.511643 6.985762 7.433874 5.868471 5.838219 18 H 5.440479 6.144049 6.203926 4.853468 4.574650 19 C 5.325087 5.726023 6.260774 5.182074 5.321492 20 H 4.317940 4.675587 5.265389 4.372717 4.627617 21 H 5.976729 6.199020 6.986188 5.847840 6.138544 22 C 6.140786 6.661245 6.931161 6.170005 6.134046 23 H 7.187031 7.694594 7.998605 7.100511 7.036648 24 H 5.942235 6.628391 6.604682 5.927584 5.698135 25 C 6.359340 6.762884 7.094454 6.733182 6.810364 26 H 6.311254 6.531615 7.137743 6.743438 7.001462 27 H 7.456374 7.870526 8.155228 7.829074 7.856399 28 C 5.746843 6.226872 6.295145 6.371439 6.381515 29 H 6.288982 6.642012 6.787893 7.098838 7.198748 30 H 6.248295 6.873726 6.672693 6.799001 6.626839 31 C 4.283590 4.789651 4.829470 4.998221 5.066297 32 C 3.773263 3.965832 4.460144 4.667592 5.041689 33 C 3.776078 4.564659 4.137692 4.342009 4.140169 34 C 2.494374 2.574192 3.255983 3.530942 4.079674 35 H 4.632227 4.626168 5.357645 5.532613 6.008148 36 C 2.498647 3.425195 2.794943 3.092035 2.897142 37 H 4.635062 5.517693 4.876155 5.039308 4.626957 38 C 1.474139 2.137672 2.133863 2.491332 2.826886 39 H 2.704208 2.310278 3.508377 3.764149 4.540937 40 H 2.709258 3.791733 2.710415 3.001450 2.446756 6 7 8 9 10 6 H 0.000000 7 C 2.171824 0.000000 8 H 2.837400 1.123670 0.000000 9 H 2.281808 1.121385 1.807264 0.000000 10 C 3.338006 1.516553 2.164848 2.164638 0.000000 11 H 3.665349 2.151934 2.585911 3.080749 1.125602 12 H 3.442352 2.162129 3.088889 2.440020 1.121623 13 C 4.626290 2.529807 2.683968 2.865286 1.519341 14 H 5.066000 3.139491 3.488949 3.113681 2.164419 15 H 4.689233 2.537965 2.273904 2.761135 2.179304 16 C 5.790245 3.741747 3.736857 4.301338 2.525544 17 H 6.722026 4.646804 4.650360 5.030598 3.428106 18 H 5.819658 3.995956 4.200100 4.660426 2.585722 19 C 6.181610 4.153482 3.756618 4.881739 3.321477 20 H 5.389378 3.488317 2.944924 4.344385 2.983237 21 H 6.766245 4.664639 4.108748 5.233937 4.016103 22 C 7.244763 5.375723 5.031587 6.214842 4.431417 23 H 8.148957 6.191616 5.887335 6.929120 5.132354 24 H 7.027767 5.333167 5.181863 6.239799 4.258953 25 C 7.813907 6.090888 5.538078 7.004409 5.434766 26 H 7.765216 5.994167 5.271515 6.833893 5.547361 27 H 8.917194 7.178323 6.643451 8.074142 6.440563 28 C 7.462407 6.073345 5.562530 7.109312 5.573757 29 H 8.151168 6.859723 6.234377 7.887885 6.522405 30 H 7.908799 6.609773 6.257659 7.670216 5.944146 31 C 6.069908 4.862890 4.372791 5.940012 4.581979 32 C 5.634307 4.470915 3.724626 5.469964 4.592456 33 C 5.428921 4.480664 4.307941 5.597305 4.078854 34 C 4.396381 3.541332 2.804192 4.506263 4.057341 35 H 6.441946 5.186051 4.296575 6.092999 5.352771 36 C 4.133050 3.560884 3.548864 4.667046 3.474925 37 H 6.119726 5.199676 5.172681 6.293335 4.554851 38 C 3.437307 2.945511 2.654315 3.994586 3.424984 39 H 4.426027 3.708812 2.802907 4.490283 4.526741 40 H 3.949345 3.742120 4.030737 4.772860 3.566791 11 12 13 14 15 11 H 0.000000 12 H 1.805848 0.000000 13 C 2.179374 2.168002 0.000000 14 H 3.005672 2.287676 1.121829 0.000000 15 H 2.852792 3.005068 1.123215 1.799201 0.000000 16 C 2.530434 3.131695 1.520244 2.162147 2.170718 17 H 3.582438 3.843925 2.171002 2.316083 2.708685 18 H 2.257093 2.956332 2.169695 2.703553 3.068325 19 C 3.061735 4.214034 2.511631 3.410828 2.573648 20 H 2.628211 4.025073 2.599439 3.677997 2.486482 21 H 3.982443 4.922965 2.923061 3.668633 2.623930 22 C 3.863139 5.213905 3.833005 4.659645 4.069357 23 H 4.686543 5.808974 4.299501 4.927885 4.565842 24 H 3.495044 4.899806 3.969844 4.774301 4.454428 25 C 4.783202 6.341298 4.975628 5.914662 4.975367 26 H 5.059185 6.549675 4.970909 5.922798 4.718200 27 H 5.781182 7.292082 5.893502 6.753020 5.927918 28 C 4.719311 6.466340 5.526736 6.562033 5.590659 29 H 5.700857 7.463036 6.468058 7.524732 6.401231 30 H 4.981689 6.704278 5.988956 6.964106 6.238507 31 C 3.712193 5.505293 4.837427 5.933727 4.879346 32 C 3.970192 5.634076 4.813482 5.933655 4.553599 33 C 3.034638 4.811282 4.693766 5.723137 4.999399 34 C 3.591899 5.060022 4.582078 5.660146 4.276946 35 H 4.845662 6.439603 5.336800 6.432829 4.905970 36 C 2.529764 4.133493 4.466052 5.449048 4.757781 37 H 3.443204 5.120467 5.143567 6.084478 5.622380 38 C 2.840232 4.243559 4.371999 5.379101 4.356056 39 H 4.294148 5.535851 4.965010 5.982832 4.445284 40 H 2.630361 3.943583 4.775643 5.626412 5.242037 16 17 18 19 20 16 C 0.000000 17 H 1.121417 0.000000 18 H 1.121803 1.800076 0.000000 19 C 1.513952 2.160148 2.169967 0.000000 20 H 2.163356 3.072041 2.670006 1.125085 0.000000 21 H 2.162762 2.382097 3.076325 1.120853 1.809218 22 C 2.518010 2.935969 2.615352 1.514762 2.153844 23 H 2.844399 2.821921 2.984657 2.155766 3.078699 24 H 2.674166 3.228479 2.284204 2.166852 2.585595 25 C 3.866582 4.346060 4.027182 2.526300 2.673015 26 H 4.069086 4.522311 4.499373 2.570853 2.578128 27 H 4.648257 4.933999 4.752115 3.408806 3.743728 28 C 4.611220 5.333021 4.536558 3.407074 3.107372 29 H 5.615544 6.306040 5.627395 4.300220 3.933214 30 H 4.951062 5.630219 4.632975 3.974530 3.826743 31 C 4.284271 5.225140 4.212645 3.253529 2.527940 32 C 4.598106 5.550776 4.812432 3.481593 2.499906 33 C 4.254021 5.279044 3.873404 3.681936 3.001313 34 C 4.800420 5.837479 5.025606 4.013404 2.893650 35 H 5.062919 5.891611 5.436805 3.756232 2.909321 36 C 4.481782 5.589520 4.145139 4.196691 3.344021 37 H 4.497986 5.430789 3.885636 4.081220 3.654491 38 C 4.721615 5.832392 4.698220 4.325373 3.276298 39 H 5.384813 6.362525 5.768018 4.598551 3.494753 40 H 4.875854 5.957035 4.355918 4.882107 4.148242 21 22 23 24 25 21 H 0.000000 22 C 2.167860 0.000000 23 H 2.438848 1.123230 0.000000 24 H 3.094893 1.123742 1.808910 0.000000 25 C 2.859718 1.517966 2.164002 2.166492 0.000000 26 H 2.519111 2.166904 2.730479 3.051438 1.121639 27 H 3.597994 2.162082 2.295827 2.726927 1.122596 28 C 4.000308 2.550142 3.427724 2.594257 1.525005 29 H 4.708790 3.498090 4.263568 3.680743 2.159867 30 H 4.704139 2.854405 3.590137 2.508353 2.166829 31 C 3.988892 2.998308 4.087704 2.903049 2.495743 32 C 3.943976 3.714437 4.781903 3.924515 3.142243 33 C 4.645581 3.490992 4.562356 2.959731 3.485034 34 C 4.499951 4.615378 5.697539 4.719874 4.368114 35 H 3.934858 3.953218 4.903421 4.407604 3.096017 36 C 5.133828 4.444393 5.521725 3.961005 4.624975 37 H 5.115712 3.575183 4.518516 2.767609 3.691194 38 C 5.047407 4.919833 6.013663 4.729223 4.985176 39 H 4.875344 5.373634 6.401745 5.618466 5.082612 40 H 5.883864 5.113893 6.124887 4.461740 5.472492 26 27 28 29 30 26 H 0.000000 27 H 1.808039 0.000000 28 C 2.171427 2.150437 0.000000 29 H 2.450718 2.474154 1.124388 0.000000 30 H 3.094261 2.432319 1.123255 1.807643 0.000000 31 C 2.810940 3.438135 1.474189 2.132642 2.140439 32 C 2.926567 4.154105 2.494574 2.746213 3.419125 33 C 4.009632 4.373749 2.498702 3.297569 2.596303 34 C 4.128186 5.438796 3.771807 4.103529 4.566238 35 H 2.555151 3.990769 2.702544 2.620960 3.775253 36 C 4.959206 5.612013 3.775844 4.490634 3.988552 37 H 4.456249 4.389016 2.711457 3.576528 2.343290 38 C 5.005298 6.061195 4.282095 4.827419 4.803805 39 H 4.635279 6.137997 4.629018 4.824235 5.515458 40 H 5.907155 6.410380 4.636095 5.402000 4.655140 31 32 33 34 35 31 C 0.000000 32 C 1.402499 0.000000 33 C 1.403070 2.418717 0.000000 34 C 2.426429 1.393789 2.791362 0.000000 35 H 2.150436 1.076064 3.395089 2.142365 0.000000 36 C 2.427632 2.791806 1.394593 2.418317 3.867830 37 H 2.152488 3.395996 1.076146 3.867425 4.288104 38 C 2.813669 2.426545 2.427189 1.401935 3.398608 39 H 3.397487 2.140651 3.867351 1.076062 2.459588 40 H 3.399779 3.867765 2.142953 3.394707 4.943772 36 37 38 39 40 36 C 0.000000 37 H 2.141858 0.000000 38 C 1.402936 3.398637 0.000000 39 H 3.395556 4.943369 2.151337 0.000000 40 H 1.075981 2.460926 2.151212 4.287733 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): 0.7068596 0.4759312 0.3301058 Leave Link 202 at Thu May 7 12:27:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:27:37 2009, MaxMem= 157286400 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= 555.914192462 ECS= 6.584926220 EG= 0.702491615 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.201610297 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 650.6414618053 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:27:37 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:27:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:27:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:27:37 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.288392739543042E-01 DIIS: error= 9.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.288392739543042E-01 IErMin= 1 ErrMin= 9.15D-03 ErrMax= 9.15D-03 EMaxC= 1.00D-01 BMatC= 4.15D-03 BMatP= 4.15D-03 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.45D-03 MaxDP=2.03D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.449660861843313E-01 Delta-E= -0.016126812230 Rises=F Damp=F DIIS: error= 4.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.449660861843313E-01 IErMin= 2 ErrMin= 4.03D-03 ErrMax= 4.03D-03 EMaxC= 1.00D-01 BMatC= 7.28D-04 BMatP= 4.15D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 Coeff-Com: -0.642D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.617D+00 0.162D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.06D-03 MaxDP=1.52D-02 DE=-1.61D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.488997427264621E-01 Delta-E= -0.003933656542 Rises=F Damp=F DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.488997427264621E-01 IErMin= 3 ErrMin= 4.39D-04 ErrMax= 4.39D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 7.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 Coeff-Com: 0.207D+00-0.628D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.206D+00-0.625D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=2.18D-03 DE=-3.93D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.489922800063596E-01 Delta-E= -0.000092537280 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.489922800063596E-01 IErMin= 4 ErrMin= 6.97D-05 ErrMax= 6.97D-05 EMaxC= 1.00D-01 BMatC= 4.47D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.786D-01 0.244D+00-0.629D+00 0.146D+01 Coeff: -0.786D-01 0.244D+00-0.629D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.92D-05 MaxDP=3.10D-04 DE=-9.25D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.489950760895681E-01 Delta-E= -0.000002796083 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.489950760895681E-01 IErMin= 5 ErrMin= 1.52D-05 ErrMax= 1.52D-05 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 4.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01-0.546D-01 0.146D+00-0.507D+00 0.140D+01 Coeff: 0.176D-01-0.546D-01 0.146D+00-0.507D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.81D-06 MaxDP=9.27D-05 DE=-2.80D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.489952527389050E-01 Delta-E= -0.000000176649 Rises=F Damp=F DIIS: error= 4.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.489952527389050E-01 IErMin= 6 ErrMin= 4.88D-06 ErrMax= 4.88D-06 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-02 0.128D-01-0.344D-01 0.136D+00-0.530D+00 0.142D+01 Coeff: -0.413D-02 0.128D-01-0.344D-01 0.136D+00-0.530D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.92D-05 DE=-1.77D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.489952700932008E-01 Delta-E= -0.000000017354 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.489952700932008E-01 IErMin= 7 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 3.85D-10 BMatP= 1.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-03-0.246D-02 0.659D-02-0.310D-01 0.173D+00-0.837D+00 Coeff-Com: 0.169D+01 Coeff: 0.798D-03-0.246D-02 0.659D-02-0.310D-01 0.173D+00-0.837D+00 Coeff: 0.169D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.85D-05 DE=-1.74D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.489952754886644E-01 Delta-E= -0.000000005395 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.489952754886644E-01 IErMin= 8 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 9.19D-11 BMatP= 3.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-03-0.835D-03 0.211D-02-0.707D-02 0.225D-01 0.206D-01 Coeff-Com: -0.688D+00 0.165D+01 Coeff: 0.274D-03-0.835D-03 0.211D-02-0.707D-02 0.225D-01 0.206D-01 Coeff: -0.688D+00 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.84D-05 DE=-5.40D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.489952768331250E-01 Delta-E= -0.000000001344 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.489952768331250E-01 IErMin= 9 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 9.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04 0.549D-04-0.181D-03 0.405D-03-0.757D-03 0.244D-01 Coeff-Com: -0.203D-01-0.286D+00 0.128D+01 Coeff: -0.170D-04 0.549D-04-0.181D-03 0.405D-03-0.757D-03 0.244D-01 Coeff: -0.203D-01-0.286D+00 0.128D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.58D-06 DE=-1.34D-09 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.489952769319189E-01 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 4.61D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.489952769319189E-01 IErMin=10 ErrMin= 4.61D-08 ErrMax= 4.61D-08 EMaxC= 1.00D-01 BMatC= 9.41D-13 BMatP= 1.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-05 0.466D-05-0.114D-04 0.537D-04-0.563D-03-0.109D-02 Coeff-Com: 0.704D-02 0.335D-02-0.229D+00 0.122D+01 Coeff: -0.140D-05 0.466D-05-0.114D-04 0.537D-04-0.563D-03-0.109D-02 Coeff: 0.704D-02 0.335D-02-0.229D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=7.62D-07 DE=-9.88D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.489952769361253E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.489952769361253E-01 IErMin=11 ErrMin= 1.24D-08 ErrMax= 1.24D-08 EMaxC= 1.00D-01 BMatC= 5.07D-14 BMatP= 9.41D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.110D-04 0.285D-04-0.938D-04 0.424D-03-0.133D-02 Coeff-Com: 0.150D-02 0.230D-02 0.377D-01-0.322D+00 0.128D+01 Coeff: 0.349D-05-0.110D-04 0.285D-04-0.938D-04 0.424D-03-0.133D-02 Coeff: 0.150D-02 0.230D-02 0.377D-01-0.322D+00 0.128D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=7.94D-08 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=7.67D-09 MaxDP=7.94D-08 DE=-4.21D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.489952769361E-01 A.U. after 12 cycles Convg = 0.7675D-08 -V/T = 0.9997 KE=-1.436540251936D+02 PE=-1.098244700919D+03 EE= 5.912082690303D+02 Leave Link 502 at Thu May 7 12:27:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:27:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:27:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:27:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.62294827D-02 8.28418883D-03-3.93098621D-02 Cartesian Forces: Max 0.017340172 RMS 0.005188135 Leave Link 716 at Thu May 7 12:27:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:27:38 2009, MaxMem= 157286400 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 203.2120550548 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:27:38 2009, MaxMem= 157286400 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 5.395D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:27:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:27:39 2009, MaxMem= 157286400 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= -231.084980241243 Leave Link 401 at Thu May 7 12:27:40 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:27:43 2009, MaxMem= 157286400 cpu: 3.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.001060 CU -0.000353 UV -0.000968 TOTAL -230.773670 ITN= 1 MaxIt= 64 E= -230.7712888057 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7744022175 DE=-3.11D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7748696654 DE=-4.67D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7749794861 DE=-1.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7750050236 DE=-2.55D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7750120549 DE=-7.03D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7750141945 DE=-2.14D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7750149225 DE=-7.28D-07 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7750151976 DE=-2.75D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7750153143 DE=-1.17D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7750153697 DE=-5.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7750153985 DE=-2.89D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7750154146 DE=-1.61D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7750154239 DE=-9.34D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7750154295 ( 1) 0.9384979 ( 3)-0.1531836 ( 69)-0.1482920 ( 28) 0.1384926 ( 24)-0.1157035 ( 21)-0.1115075 ( 64)-0.1111973 ( 101)-0.0420182 ( 29)-0.0415881 ( 60)-0.0390515 ( 110) 0.0336507 ( 31)-0.0335168 ( 11)-0.0332590 ( 26) 0.0331619 ( 40)-0.0329198 ( 14)-0.0328085 ( 78)-0.0318166 ( 105) 0.0262456 ( 154)-0.0258045 ( 98) 0.0142721 ( 171) 0.0141361 ( 57)-0.0135293 ( 74)-0.0133512 ( 150)-0.0123295 ( 32) 0.0111165 ( 112) 0.0109173 ( 93)-0.0109122 ( 126) 0.0107420 ( 157) 0.0103109 ( 116) 0.0101313 ( 153) 0.0097753 ( 135) 0.0092770 ( 158) 0.0089400 ( 114) 0.0075358 ( 67) 0.0074655 ( 55) 0.0072605 ( 66)-0.0071871 ( 146) 0.0071011 ( 122)-0.0069865 ( 84)-0.0062334 ( 51) 0.0061926 ( 61)-0.0057743 ( 139)-0.0057491 ( 175)-0.0048494 ( 108) 0.0042297 ( 119) 0.0039061 ( 133) 0.0018027 ( 162) 0.0017852 ( 70) 0.0007097 ( 113) 0.0006964 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195891D+01 2 0.471503D-06 0.189854D+01 3 -0.355813D-07 0.471947D-07 0.189553D+01 4 0.144710D-08 0.122464D-05 -0.114892D-06 0.105864D+00 5 -0.455052D-07 0.691728D-07 0.319576D-08 0.268203D-07 0.384138D-01 6 -0.604084D-07 0.957753D-08 0.173490D-06 0.484487D-07 0.625123D-06 6 6 0.102740D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:28:11 2009, MaxMem= 157286400 cpu: 28.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:28:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433034 TIMES. Leave Link 702 at Thu May 7 12:28:14 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876546 KCalc= 0 KAssym= 608313 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:28:22 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.26272066D-02 1.43407837D-02-5.05981852D-02 Cartesian Forces: Max 0.012440566 RMS 0.002546446 Leave Link 716 at Thu May 7 12:28:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:28:22 2009, MaxMem= 157286400 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= 85.928509501 ECS= 2.332984539 EG= 0.202926965 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.464421005 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 119.7488428397 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:28:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:28:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:28:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:28:24 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.439249764464051E-01 DIIS: error= 4.80D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.439249764464051E-01 IErMin= 1 ErrMin= 4.80D-03 ErrMax= 4.80D-03 EMaxC= 1.00D-01 BMatC= 7.96D-04 BMatP= 7.96D-04 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.80D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.14D-03 MaxDP=1.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.402196469413809E-01 Delta-E= -0.003705329505 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.402196469413809E-01 IErMin= 2 ErrMin= 2.24D-03 ErrMax= 2.24D-03 EMaxC= 1.00D-01 BMatC= 1.78D-04 BMatP= 7.96D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: -0.810D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.791D+00 0.179D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.91D-03 MaxDP=9.01D-03 DE=-3.71D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.390327513816118E-01 Delta-E= -0.001186895560 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.390327513816118E-01 IErMin= 3 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 1.78D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.263D+00-0.679D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.263D+00-0.678D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=1.15D-03 DE=-1.19D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.390119636853115E-01 Delta-E= -0.000020787696 Rises=F Damp=F DIIS: error= 2.88D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.390119636853115E-01 IErMin= 4 ErrMin= 2.88D-05 ErrMax= 2.88D-05 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 3.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.962D-01 0.251D+00-0.573D+00 0.142D+01 Coeff: -0.962D-01 0.251D+00-0.573D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=1.61D-04 DE=-2.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.390115070090076E-01 Delta-E= -0.000000456676 Rises=F Damp=F DIIS: error= 9.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.390115070090076E-01 IErMin= 5 ErrMin= 9.33D-06 ErrMax= 9.33D-06 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 7.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-01-0.931D-01 0.212D+00-0.646D+00 0.149D+01 Coeff: 0.358D-01-0.931D-01 0.212D+00-0.646D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=7.87D-05 DE=-4.57D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.390114608142085E-01 Delta-E= -0.000000046195 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.390114608142085E-01 IErMin= 6 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.529D-01-0.120D+00 0.379D+00-0.106D+01 0.177D+01 Coeff: -0.204D-01 0.529D-01-0.120D+00 0.379D+00-0.106D+01 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.48D-06 MaxDP=4.18D-05 DE=-4.62D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.390114503933177E-01 Delta-E= -0.000000010421 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.390114503933177E-01 IErMin= 7 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 7.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.567D-02-0.147D-01 0.337D-01-0.111D+00 0.376D+00-0.116D+01 Coeff-Com: 0.187D+01 Coeff: 0.567D-02-0.147D-01 0.337D-01-0.111D+00 0.376D+00-0.116D+01 Coeff: 0.187D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=2.50D-05 DE=-1.04D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.390114479109798E-01 Delta-E= -0.000000002482 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.390114479109798E-01 IErMin= 8 ErrMin= 4.30D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 1.46D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-03-0.116D-02 0.253D-02-0.688D-02 0.728D-02 0.151D+00 Coeff-Com: -0.605D+00 0.145D+01 Coeff: 0.448D-03-0.116D-02 0.253D-02-0.688D-02 0.728D-02 0.151D+00 Coeff: -0.605D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=5.81D-06 DE=-2.48D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.390114477837926E-01 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.390114477837926E-01 IErMin= 9 ErrMin= 6.69D-08 ErrMax= 6.69D-08 EMaxC= 1.00D-01 BMatC= 4.43D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.813D-03-0.181D-02 0.531D-02-0.133D-01-0.152D-01 Coeff-Com: 0.143D+00-0.497D+00 0.138D+01 Coeff: -0.314D-03 0.813D-03-0.181D-02 0.531D-02-0.133D-01-0.152D-01 Coeff: 0.143D+00-0.497D+00 0.138D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=5.71D-07 DE=-1.27D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.390114477810641E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.390114477810641E-01 IErMin=10 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 2.55D-14 BMatP= 4.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.264D-03 0.587D-03-0.172D-02 0.441D-02 0.284D-02 Coeff-Com: -0.383D-01 0.143D+00-0.526D+00 0.142D+01 Coeff: 0.102D-03-0.264D-03 0.587D-03-0.172D-02 0.441D-02 0.284D-02 Coeff: -0.383D-01 0.143D+00-0.526D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.13D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.390114477809504E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.96D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.390114477809504E-01 IErMin=11 ErrMin= 3.96D-09 ErrMax= 3.96D-09 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 2.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-04 0.693D-04-0.154D-03 0.451D-03-0.119D-02-0.172D-03 Coeff-Com: 0.818D-02-0.339D-01 0.138D+00-0.529D+00 0.142D+01 Coeff: -0.268D-04 0.693D-04-0.154D-03 0.451D-03-0.119D-02-0.172D-03 Coeff: 0.818D-02-0.339D-01 0.138D+00-0.529D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.81D-09 MaxDP=2.79D-08 DE=-1.14D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.81D-09 MaxDP=2.79D-08 DE=-1.14D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.390114477810E-01 A.U. after 12 cycles Convg = 0.5814D-08 -V/T = 1.0008 KE=-4.958765217795D+01 PE=-1.690068008669D+02 EE= 9.888462165291D+01 Leave Link 502 at Thu May 7 12:28:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:28:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:28:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:28:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.77345091D-02 1.70550638D-02-5.79774745D-02 Cartesian Forces: Max 0.027448796 RMS 0.007095282 Leave Link 716 at Thu May 7 12:28:25 2009, MaxMem= 157286400 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: 0.039011447781 ONIOM: gridpoint 2 method: high system: model energy: -230.775015429507 ONIOM: gridpoint 3 method: low system: real energy: -0.048995276936 ONIOM: extrapolated energy = -230.863022154224 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.11221802D-02 5.56990874D-03-3.19305727D-02 ONIOM: Dipole moment (Debye): X= 0.0537 Y= 0.0142 Z= -0.0812 Tot= 0.0983 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:28:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.11221802D-02 5.56990874D-03-3.19305727D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069642 0.000977826 -0.000071849 2 1 -0.000324111 -0.000245760 -0.000030991 3 1 -0.000024955 0.000102550 -0.000120775 4 6 0.001015985 -0.000967771 -0.000234951 5 1 -0.000010928 -0.000081814 -0.000185893 6 1 0.000345573 -0.000024277 0.000246156 7 6 -0.001024212 0.000129069 -0.000349630 8 1 -0.000268019 0.000096592 -0.000446115 9 1 0.000245478 0.000059723 0.000219705 10 6 0.000570473 -0.000525360 0.000734163 11 1 0.000881403 -0.000379831 -0.000406718 12 1 0.000107059 0.000226320 0.000362131 13 6 -0.000184859 0.000065153 0.000239702 14 1 -0.000227781 0.000172342 -0.000077862 15 1 0.000174892 0.000799417 0.000430096 16 6 -0.000611431 0.000224493 -0.001281749 17 1 0.000083227 -0.000251496 -0.000452086 18 1 0.000045059 0.000416504 -0.000078825 19 6 -0.001920513 -0.001098435 0.001962589 20 1 -0.000057958 -0.000216994 -0.000923057 21 1 0.000077436 -0.000445600 0.000223585 22 6 0.001831639 0.002123795 0.000771177 23 1 -0.000589324 0.000200247 0.000400609 24 1 0.000417783 -0.000556733 -0.000113286 25 6 -0.001355096 0.000223698 -0.000565427 26 1 -0.000332881 -0.000249621 0.000322035 27 1 -0.000043666 -0.000160670 -0.000042151 28 6 0.000463319 -0.000533717 -0.001226588 29 1 0.000077090 0.000031999 0.000204955 30 1 -0.000079973 0.000241432 -0.000024708 31 6 0.000453044 0.000585429 -0.000211308 32 6 0.000357949 -0.000336809 0.000079216 33 6 0.000157125 -0.000097972 0.000154026 34 6 0.000087343 -0.000561639 -0.000236766 35 1 0.000045921 0.000177219 -0.000035430 36 6 0.000189346 -0.000213671 0.000231377 37 1 0.000003645 -0.000098846 -0.000038191 38 6 -0.000426751 0.000278279 0.000541005 39 1 -0.000043088 -0.000024363 0.000110292 40 1 -0.000035604 -0.000060708 -0.000078463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123795 RMS 0.000555602 Leave Link 716 at Thu May 7 12:28:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001574162 RMS 0.000346520 Search for a local minimum. Step number 26 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34652D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.09D-03 DEPred=-9.64D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 5.83D-01 DXNew= 5.0454D+00 1.7478D+00 Trust test= 1.13D+00 RLast= 5.83D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00042 0.00167 0.00254 0.00302 0.00482 Eigenvalues --- 0.00642 0.01023 0.01072 0.01599 0.01708 Eigenvalues --- 0.01829 0.01882 0.01961 0.02111 0.02280 Eigenvalues --- 0.02359 0.02435 0.02715 0.03061 0.03442 Eigenvalues --- 0.03568 0.03607 0.03960 0.04262 0.04563 Eigenvalues --- 0.04680 0.04737 0.04802 0.04823 0.04872 Eigenvalues --- 0.05030 0.05052 0.05332 0.05501 0.05937 Eigenvalues --- 0.06338 0.06898 0.07161 0.08072 0.08155 Eigenvalues --- 0.08242 0.08345 0.08470 0.08518 0.08666 Eigenvalues --- 0.08981 0.09218 0.09338 0.09849 0.10171 Eigenvalues --- 0.12065 0.12160 0.12286 0.12377 0.12746 Eigenvalues --- 0.12852 0.13371 0.14062 0.15943 0.16001 Eigenvalues --- 0.16023 0.16083 0.16245 0.19509 0.20685 Eigenvalues --- 0.21320 0.21984 0.22210 0.22839 0.23144 Eigenvalues --- 0.24385 0.24577 0.25585 0.27233 0.27767 Eigenvalues --- 0.28374 0.28814 0.29260 0.30571 0.32217 Eigenvalues --- 0.34607 0.36276 0.36406 0.36822 0.36979 Eigenvalues --- 0.37072 0.37130 0.37171 0.37208 0.37226 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37241 0.37262 0.37280 0.37310 Eigenvalues --- 0.37394 0.37505 0.37643 0.39024 0.39611 Eigenvalues --- 0.40239 0.42026 0.44850 0.45143 0.47235 Eigenvalues --- 0.48905 0.50490 0.55873 0.596241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-1.09211800D-04. DIIS coeffs: 1.65620 -0.65620 Iteration 1 RMS(Cart)= 0.15543726 RMS(Int)= 0.05602874 Iteration 2 RMS(Cart)= 0.10134271 RMS(Int)= 0.00567222 Iteration 3 RMS(Cart)= 0.00714114 RMS(Int)= 0.00347873 Iteration 4 RMS(Cart)= 0.00003450 RMS(Int)= 0.00347869 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00347869 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12323 0.00027 0.00202 -0.00392 -0.00191 2.12133 R2 2.12455 -0.00001 -0.00024 -0.00131 -0.00155 2.12300 R3 2.87847 -0.00026 -0.00171 0.00025 -0.00022 2.87825 R4 2.78572 0.00007 -0.00225 0.00301 0.00102 2.78674 R5 2.12045 -0.00012 -0.00126 -0.00013 -0.00139 2.11906 R6 2.12080 -0.00041 0.00224 -0.00315 -0.00092 2.11988 R7 2.87459 -0.00085 -0.00028 0.00270 0.00207 2.87667 R8 2.12343 -0.00036 0.00185 -0.00337 -0.00152 2.12191 R9 2.11911 -0.00026 0.00280 -0.00311 -0.00031 2.11880 R10 2.86587 0.00034 -0.00608 0.00600 0.00063 2.86650 R11 2.12708 -0.00052 0.00511 -0.00236 0.00275 2.12983 R12 2.11956 -0.00005 -0.00049 -0.00126 -0.00175 2.11781 R13 2.87114 -0.00143 0.00137 0.00224 0.00316 2.87429 R14 2.11995 0.00010 -0.00391 -0.00101 -0.00492 2.11503 R15 2.12257 -0.00082 0.00349 -0.00444 -0.00095 2.12161 R16 2.87285 -0.00119 0.00341 -0.00357 0.00003 2.87288 R17 2.11917 0.00022 0.00078 -0.00128 -0.00050 2.11867 R18 2.11990 0.00030 -0.00243 -0.00037 -0.00280 2.11710 R19 2.86095 0.00116 -0.00581 0.01001 0.00302 2.86397 R20 2.12610 -0.00007 0.00178 -0.00287 -0.00109 2.12502 R21 2.11810 0.00027 0.00161 -0.00136 0.00025 2.11835 R22 2.86248 0.00095 0.00243 -0.00098 0.00202 2.86451 R23 2.12260 -0.00056 0.00262 -0.00436 -0.00175 2.12085 R24 2.12357 -0.00070 -0.00119 0.00037 -0.00082 2.12275 R25 2.86854 -0.00045 0.00721 -0.00479 0.00115 2.86969 R26 2.11959 0.00009 0.00304 -0.00463 -0.00159 2.11800 R27 2.12140 -0.00009 0.00049 -0.00224 -0.00175 2.11965 R28 2.88184 -0.00157 -0.00012 -0.00016 -0.00042 2.88142 R29 2.12478 0.00013 0.00033 -0.00197 -0.00164 2.12315 R30 2.12264 0.00020 0.00237 -0.00288 -0.00051 2.12213 R31 2.78581 -0.00087 -0.00248 0.00553 0.00313 2.78894 R32 2.65034 0.00030 -0.00304 0.00295 0.00089 2.65123 R33 2.65142 -0.00057 0.00215 -0.00085 0.00034 2.65176 R34 2.63388 0.00027 -0.00020 0.00234 0.00547 2.63935 R35 2.03347 -0.00011 0.00083 -0.00129 -0.00046 2.03301 R36 2.63540 -0.00029 -0.00022 -0.00012 -0.00347 2.63193 R37 2.03362 -0.00010 0.00039 -0.00045 -0.00006 2.03356 R38 2.64927 0.00047 -0.00121 0.00110 0.00226 2.65154 R39 2.03346 -0.00001 0.00056 -0.00071 -0.00015 2.03332 R40 2.65117 -0.00014 0.00202 -0.00208 -0.00227 2.64889 R41 2.03331 -0.00001 -0.00051 0.00024 -0.00028 2.03303 A1 1.86871 -0.00011 0.00094 0.00321 0.00269 1.87140 A2 1.89815 -0.00002 -0.00249 0.00007 0.00056 1.89871 A3 1.92024 0.00029 -0.00261 0.00248 0.00372 1.92396 A4 1.89766 0.00014 -0.00089 0.00194 0.00443 1.90210 A5 1.91429 0.00013 0.00122 0.00223 0.00629 1.92059 A6 1.96226 -0.00041 0.00370 -0.00934 -0.01689 1.94537 A7 1.90235 -0.00035 0.00440 -0.00111 0.00388 1.90623 A8 1.88743 -0.00019 -0.00304 -0.00023 0.00065 1.88808 A9 1.97023 0.00100 -0.00229 -0.00308 -0.01286 1.95737 A10 1.86869 0.00016 0.00322 0.00515 0.00724 1.87593 A11 1.91987 -0.00031 -0.00436 0.00396 0.00240 1.92227 A12 1.91226 -0.00035 0.00241 -0.00431 -0.00038 1.91188 A13 1.91066 0.00008 0.00036 -0.01422 -0.01565 1.89501 A14 1.91333 0.00004 -0.00154 0.00098 0.00012 1.91344 A15 1.95099 -0.00002 -0.00018 0.00011 0.00177 1.95276 A16 1.87134 -0.00012 0.00378 0.00322 0.00725 1.87860 A17 1.90688 0.00005 -0.00035 0.00504 0.00244 1.90932 A18 1.90891 -0.00003 -0.00188 0.00503 0.00424 1.91314 A19 1.88770 0.00065 0.00318 -0.00538 -0.00292 1.88478 A20 1.90529 -0.00012 0.00107 0.01010 0.01454 1.91983 A21 1.97010 -0.00002 -0.00816 0.01363 0.00079 1.97088 A22 1.86660 0.00004 0.00177 0.00218 0.00323 1.86984 A23 1.92125 -0.00067 0.00198 -0.02115 -0.01910 1.90215 A24 1.90992 0.00014 0.00072 0.00021 0.00342 1.91335 A25 1.90489 0.00040 0.00412 0.00497 0.01099 1.91588 A26 1.92361 -0.00003 -0.00317 0.00712 0.00130 1.92491 A27 1.96139 -0.00057 -0.00769 -0.01140 -0.01848 1.94291 A28 1.85930 0.00003 0.00557 0.00311 0.00880 1.86810 A29 1.90078 0.00002 -0.00040 0.01332 0.01486 1.91564 A30 1.91091 0.00019 0.00240 -0.01612 -0.01612 1.89479 A31 1.91312 -0.00044 -0.00242 -0.00001 0.00023 1.91335 A32 1.91096 0.00009 -0.00310 -0.00795 -0.00340 1.90756 A33 1.95026 0.00016 -0.00194 -0.01730 -0.03588 1.91438 A34 1.86279 0.00005 0.00595 0.00040 0.00351 1.86629 A35 1.90588 0.00043 0.00085 0.00516 0.01291 1.91879 A36 1.91877 -0.00030 0.00106 0.02056 0.02405 1.94282 A37 1.90649 -0.00022 -0.00543 0.01763 0.00543 1.91192 A38 1.90998 0.00038 -0.00463 -0.00089 -0.00511 1.90487 A39 1.96317 -0.00064 0.00859 0.00832 0.02790 1.99107 A40 1.87321 -0.00031 0.00131 -0.00330 -0.00048 1.87273 A41 1.89282 0.00097 0.00351 -0.02388 -0.02152 1.87130 A42 1.91592 -0.00017 -0.00358 0.00154 -0.00768 1.90824 A43 1.89723 0.00063 -0.00416 0.00391 0.00199 1.89922 A44 1.91161 0.00028 -0.00208 -0.00124 0.00299 1.91460 A45 1.96906 -0.00113 -0.00170 -0.01031 -0.02642 1.94264 A46 1.87150 -0.00030 0.00762 0.00296 0.00837 1.87987 A47 1.90453 0.00013 0.00236 0.00087 0.01119 1.91572 A48 1.90736 0.00043 -0.00148 0.00445 0.00334 1.91070 A49 1.91004 0.00048 -0.01103 0.00413 -0.00690 1.90314 A50 1.90259 -0.00036 0.00376 0.00012 0.01195 1.91453 A51 1.98737 0.00038 0.01076 -0.00677 -0.00966 1.97771 A52 1.87350 0.00005 0.00034 -0.00289 -0.00455 1.86896 A53 1.90786 -0.00058 0.00103 0.00073 0.00796 1.91582 A54 1.87896 0.00001 -0.00521 0.00480 0.00159 1.88055 A55 1.88968 0.00013 -0.00307 0.00549 0.00472 1.89440 A56 1.90007 -0.00009 -0.00190 -0.00602 -0.00552 1.89455 A57 1.96571 -0.00005 0.00781 0.00499 0.00452 1.97023 A58 1.86879 -0.00002 -0.00030 0.00086 -0.00050 1.86829 A59 1.91244 -0.00014 -0.00042 0.00091 0.00701 1.91945 A60 1.92432 0.00017 -0.00251 -0.00625 -0.01037 1.91395 A61 2.09862 -0.00025 -0.00223 0.01222 0.02077 2.11939 A62 2.10371 -0.00005 0.00083 -0.00850 -0.01879 2.08492 A63 2.07885 0.00031 0.00133 -0.00320 -0.00168 2.07716 A64 2.10124 -0.00007 -0.00105 0.00095 -0.00210 2.09914 A65 2.09068 -0.00008 -0.00210 0.00423 0.00312 2.09380 A66 2.09031 0.00015 0.00281 -0.00492 -0.00126 2.08905 A67 2.10125 -0.00014 -0.00038 0.00168 0.00289 2.10414 A68 2.09310 0.00004 0.00022 -0.00093 -0.00150 2.09160 A69 2.08817 0.00010 0.00017 -0.00074 -0.00145 2.08672 A70 2.10211 -0.00042 0.00111 -0.00049 0.00018 2.10229 A71 2.08749 0.00018 -0.00042 0.00081 0.00054 2.08803 A72 2.09300 0.00023 -0.00084 0.00009 -0.00054 2.09246 A73 2.10078 0.00023 -0.00141 0.00144 0.00029 2.10107 A74 2.09019 -0.00002 -0.00119 0.00168 0.00029 2.09048 A75 2.09142 -0.00021 0.00243 -0.00279 -0.00049 2.09093 A76 2.09908 0.00035 -0.00703 0.01044 0.01013 2.10921 A77 2.10386 -0.00045 0.00668 -0.00853 -0.00881 2.09505 A78 2.07913 0.00010 0.00018 -0.00112 -0.00086 2.07827 D1 2.93389 -0.00008 0.02273 0.09963 0.12420 3.05809 D2 0.90810 0.00002 0.01821 0.09424 0.11317 1.02127 D3 -1.21049 -0.00004 0.01877 0.10181 0.12135 -1.08914 D4 0.90477 -0.00001 0.02346 0.09471 0.11825 1.02303 D5 -1.12101 0.00009 0.01895 0.08933 0.10722 -1.01379 D6 3.04358 0.00003 0.01951 0.09690 0.11540 -3.12420 D7 -1.21833 0.00000 0.02013 0.09665 0.11827 -1.10006 D8 3.03907 0.00010 0.01562 0.09127 0.10724 -3.13688 D9 0.92048 0.00003 0.01618 0.09883 0.11542 1.03590 D10 0.12750 0.00025 0.01909 0.00701 0.02612 0.15362 D11 -3.06529 0.00005 0.01501 0.02510 0.03831 -3.02697 D12 2.17869 0.00036 0.01942 0.01373 0.03546 2.21415 D13 -1.01410 0.00016 0.01534 0.03181 0.04765 -0.96645 D14 -1.99090 0.00035 0.02159 0.01152 0.03418 -1.95671 D15 1.09950 0.00015 0.01751 0.02960 0.04637 1.14588 D16 0.23924 0.00025 0.04165 0.15442 0.19779 0.43703 D17 2.28742 0.00017 0.04554 0.15058 0.19753 2.48495 D18 -1.87607 0.00015 0.04197 0.15768 0.20415 -1.67192 D19 2.36823 0.00028 0.04255 0.15373 0.19562 2.56385 D20 -1.86678 0.00020 0.04643 0.14989 0.19536 -1.67142 D21 0.25291 0.00018 0.04287 0.15700 0.20198 0.45490 D22 -1.86523 0.00008 0.04535 0.15977 0.20564 -1.65959 D23 0.18295 0.00000 0.04923 0.15593 0.20538 0.38833 D24 2.30264 -0.00002 0.04567 0.16303 0.21200 2.51465 D25 0.80996 0.00036 0.03310 0.08909 0.12068 0.93064 D26 -1.21506 0.00002 0.02871 0.08405 0.11061 -1.10446 D27 2.94001 -0.00006 0.03255 0.06741 0.09511 3.03512 D28 -1.30755 0.00024 0.03301 0.10348 0.13756 -1.16998 D29 2.95062 -0.00010 0.02862 0.09845 0.12749 3.07810 D30 0.82251 -0.00018 0.03246 0.08181 0.11199 0.93449 D31 2.93221 0.00037 0.02974 0.09384 0.12492 3.05713 D32 0.90718 0.00003 0.02535 0.08880 0.11485 1.02203 D33 -1.22093 -0.00004 0.02919 0.07217 0.09935 -1.12158 D34 1.79082 -0.00031 -0.07202 -0.31163 -0.38103 1.40979 D35 -0.24534 -0.00055 -0.07936 -0.32239 -0.39906 -0.64439 D36 -2.38190 -0.00038 -0.07469 -0.29883 -0.36690 -2.74880 D37 -2.38129 0.00003 -0.07207 -0.32430 -0.39757 -2.77886 D38 1.86573 -0.00022 -0.07941 -0.33506 -0.41560 1.45014 D39 -0.27083 -0.00004 -0.07474 -0.31150 -0.38344 -0.65426 D40 -0.33467 -0.00023 -0.06835 -0.33391 -0.40275 -0.73742 D41 -2.37083 -0.00048 -0.07569 -0.34467 -0.42078 -2.79161 D42 1.77579 -0.00030 -0.07102 -0.32111 -0.38862 1.38717 D43 -2.59515 -0.00034 -0.05243 -0.27994 -0.33751 -2.93266 D44 -0.55727 -0.00048 -0.04844 -0.28406 -0.33511 -0.89238 D45 1.57279 -0.00069 -0.05056 -0.27506 -0.33070 1.24209 D46 -0.48233 -0.00020 -0.05252 -0.27192 -0.32560 -0.80793 D47 1.55555 -0.00033 -0.04852 -0.27603 -0.32320 1.23235 D48 -2.59757 -0.00054 -0.05064 -0.26704 -0.31879 -2.91636 D49 1.54431 -0.00004 -0.04476 -0.26966 -0.31581 1.22850 D50 -2.70100 -0.00018 -0.04077 -0.27377 -0.31341 -3.01441 D51 -0.57093 -0.00039 -0.04289 -0.26478 -0.30900 -0.87994 D52 -0.66723 0.00023 0.06029 0.23796 0.29665 -0.37058 D53 1.37884 -0.00005 0.05599 0.24363 0.29625 1.67509 D54 -2.76990 -0.00043 0.05399 0.25061 0.30182 -2.46809 D55 -2.78667 0.00039 0.06403 0.24574 0.31094 -2.47572 D56 -0.74059 0.00011 0.05974 0.25141 0.31054 -0.43005 D57 1.39385 -0.00027 0.05774 0.25839 0.31611 1.70996 D58 1.45833 0.00025 0.05577 0.23046 0.28441 1.74275 D59 -2.77878 -0.00003 0.05148 0.23613 0.28401 -2.49476 D60 -0.64434 -0.00041 0.04948 0.24312 0.28958 -0.35475 D61 -1.22117 0.00007 0.03152 0.28589 0.31232 -0.90886 D62 0.81846 0.00023 0.03713 0.29098 0.32522 1.14368 D63 2.94712 0.00021 0.03256 0.28877 0.31387 -3.02219 D64 2.95148 0.00009 0.03055 0.27475 0.30272 -3.02898 D65 -1.29207 0.00025 0.03616 0.27984 0.31562 -0.97644 D66 0.83659 0.00023 0.03159 0.27764 0.30428 1.14087 D67 0.90990 0.00000 0.02895 0.29154 0.31941 1.22931 D68 2.94954 0.00015 0.03456 0.29663 0.33231 -3.00134 D69 -1.20498 0.00013 0.02999 0.29443 0.32096 -0.88402 D70 0.49240 0.00001 -0.00011 -0.04897 -0.05179 0.44061 D71 2.53662 0.00013 -0.00380 -0.05003 -0.05439 2.48223 D72 -1.64841 0.00014 -0.00084 -0.04826 -0.05026 -1.69867 D73 -1.61834 -0.00013 0.00463 -0.04777 -0.04470 -1.66304 D74 0.42588 -0.00001 0.00095 -0.04882 -0.04730 0.37858 D75 2.52404 0.00000 0.00391 -0.04706 -0.04317 2.48087 D76 2.62345 -0.00009 -0.00501 -0.05435 -0.06325 2.56020 D77 -1.61551 0.00003 -0.00870 -0.05540 -0.06585 -1.68137 D78 0.48264 0.00004 -0.00573 -0.05364 -0.06172 0.42092 D79 3.09464 0.00041 -0.02102 -0.13295 -0.15877 2.93587 D80 -1.16264 0.00041 -0.02408 -0.13217 -0.15978 -1.32242 D81 0.97716 0.00052 -0.02338 -0.14108 -0.17388 0.80328 D82 0.95263 -0.00005 -0.01502 -0.13411 -0.14900 0.80363 D83 2.97854 -0.00004 -0.01808 -0.13334 -0.15001 2.82853 D84 -1.16484 0.00007 -0.01738 -0.14224 -0.16411 -1.32895 D85 -1.07715 0.00020 -0.01310 -0.13371 -0.14872 -1.22587 D86 0.94876 0.00020 -0.01616 -0.13294 -0.14973 0.79903 D87 3.08856 0.00031 -0.01546 -0.14184 -0.16382 2.92474 D88 1.20076 0.00020 -0.00955 0.03293 0.02383 1.22459 D89 -1.87220 0.00006 -0.00846 0.02424 0.01865 -1.85355 D90 -0.90370 0.00016 -0.01050 0.02204 0.00984 -0.89386 D91 2.30652 0.00002 -0.00940 0.01335 0.00466 2.31118 D92 -2.95629 0.00016 -0.00838 0.02415 0.01243 -2.94386 D93 0.25393 0.00002 -0.00728 0.01546 0.00725 0.26118 D94 -3.01036 -0.00017 0.00427 0.00420 0.01287 -2.99749 D95 0.08399 -0.00011 -0.00559 0.01054 0.00741 0.09139 D96 0.06357 -0.00004 0.00317 0.01255 0.01736 0.08093 D97 -3.12526 0.00002 -0.00669 0.01889 0.01189 -3.11337 D98 3.01858 0.00004 -0.00061 -0.00209 -0.00656 3.01202 D99 -0.08353 0.00011 -0.00080 -0.00229 -0.00507 -0.08860 D100 -0.05515 -0.00008 0.00061 -0.01129 -0.01251 -0.06767 D101 3.12592 -0.00001 0.00042 -0.01149 -0.01103 3.11489 D102 -0.00957 0.00015 -0.00310 -0.00638 -0.00942 -0.01900 D103 3.09511 0.00003 -0.00793 0.00663 -0.00311 3.09199 D104 -3.10393 0.00010 0.00685 -0.01297 -0.00409 -3.10803 D105 0.00075 -0.00002 0.00202 0.00004 0.00222 0.00297 D106 -0.00729 0.00009 -0.00451 0.00379 -0.00067 -0.00796 D107 -3.10606 0.00013 0.00027 -0.00524 -0.00321 -3.10927 D108 3.09494 0.00002 -0.00432 0.00398 -0.00216 3.09278 D109 -0.00383 0.00006 0.00045 -0.00505 -0.00470 -0.00853 D110 3.03819 -0.00032 -0.00461 0.01630 0.00805 3.04624 D111 -0.05294 -0.00011 -0.00076 -0.00130 -0.00379 -0.05672 D112 -0.06638 -0.00020 0.00024 0.00324 0.00170 -0.06468 D113 3.12568 0.00001 0.00409 -0.01437 -0.01014 3.11555 D114 -3.02967 0.00020 0.00870 -0.01558 -0.00346 -3.03312 D115 0.06131 0.00001 0.00448 0.00264 0.00884 0.07016 D116 0.06907 0.00017 0.00385 -0.00643 -0.00089 0.06818 D117 -3.12314 -0.00002 -0.00037 0.01179 0.01141 -3.11173 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 1.116127 0.001800 NO RMS Displacement 0.240983 0.001200 NO Predicted change in Energy=-1.020708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:28:25 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.395100 1.579441 1.733287 2 1 0 -0.466765 0.530193 1.340760 3 1 0 -1.365253 1.807615 2.251810 4 6 0 -0.225697 2.532581 0.557413 5 1 0 -0.241140 3.588941 0.933324 6 1 0 -1.106094 2.405175 -0.126027 7 6 0 1.060020 2.269544 -0.213971 8 1 0 1.358759 1.198624 -0.056770 9 1 0 0.877493 2.413788 -1.310793 10 6 0 2.186923 3.178520 0.238579 11 1 0 2.287365 3.078231 1.356662 12 1 0 1.926407 4.247397 0.025046 13 6 0 3.519683 2.838025 -0.410488 14 1 0 3.564556 3.280352 -1.437617 15 1 0 3.623472 1.726148 -0.526395 16 6 0 4.685719 3.348943 0.420486 17 1 0 5.632058 3.281323 -0.176888 18 1 0 4.525527 4.432368 0.656392 19 6 0 4.812417 2.522741 1.684697 20 1 0 3.833034 2.014588 1.901754 21 1 0 5.576580 1.718634 1.523242 22 6 0 5.182763 3.327322 2.914834 23 1 0 6.095142 3.939452 2.685856 24 1 0 4.349748 4.037149 3.167925 25 6 0 5.456216 2.423097 4.103813 26 1 0 5.773972 1.414983 3.731094 27 1 0 6.308697 2.836017 4.704580 28 6 0 4.259315 2.274285 5.036679 29 1 0 4.467886 1.435446 5.754414 30 1 0 4.162529 3.212542 5.646102 31 6 0 2.997556 2.018476 4.315121 32 6 0 2.759501 0.796561 3.668145 33 6 0 2.044322 3.042619 4.207457 34 6 0 1.637959 0.639473 2.850712 35 1 0 3.467542 -0.007981 3.761865 36 6 0 0.917745 2.879891 3.404890 37 1 0 2.201685 3.976472 4.718516 38 6 0 0.725495 1.692471 2.685214 39 1 0 1.489597 -0.286483 2.323136 40 1 0 0.210108 3.684420 3.307929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122557 0.000000 3 H 1.123445 1.808065 0.000000 4 C 1.523105 2.163632 2.166828 0.000000 5 H 2.168348 3.094002 2.484987 1.121358 0.000000 6 H 2.155086 2.464906 2.465431 1.121794 1.808776 7 C 2.526941 2.788119 3.489328 1.522266 2.179475 8 H 2.534826 2.394249 3.622244 2.160362 3.041969 9 H 3.403241 3.519332 4.253175 2.172864 2.769185 10 C 3.384973 3.907748 4.307022 2.517862 2.558633 11 H 3.095777 3.752063 3.969556 2.692956 2.614072 12 H 3.927527 4.612590 4.663266 2.802778 2.440654 13 C 4.637384 4.927953 5.657931 3.880464 4.063679 14 H 5.350383 5.615541 6.331180 4.348026 4.494430 15 H 4.612657 4.652592 5.710730 4.079347 4.531666 16 C 5.537987 5.944774 6.507204 4.980683 4.959288 17 H 6.547655 6.860583 7.552003 5.950891 5.985118 18 H 5.788909 6.373249 6.643492 5.117922 4.848626 19 C 5.292485 5.653167 6.244728 5.162699 5.219174 20 H 4.253804 4.583275 5.214170 4.306839 4.473849 21 H 5.976994 6.161794 6.980529 5.938161 6.139374 22 C 5.963531 6.497600 6.754675 5.953192 5.780445 23 H 6.971389 7.516045 7.771140 6.816345 6.583516 24 H 5.532820 6.231859 6.202526 5.478430 5.125484 25 C 6.369383 6.804354 7.095151 6.698736 6.623522 26 H 6.486581 6.741168 7.301437 6.878758 6.981058 27 H 7.439654 7.908160 8.121774 7.745281 7.595369 28 C 5.749677 6.248000 6.293571 6.343963 6.230564 29 H 6.311801 6.682111 6.814123 7.088177 7.074983 30 H 6.224880 6.867411 6.637125 6.753787 6.460980 31 C 4.285876 4.802430 4.830717 4.977352 4.938832 32 C 3.782603 3.987037 4.476811 4.647776 4.927522 33 C 3.770038 4.564624 4.120072 4.328504 4.030106 34 C 2.503099 2.592635 3.277579 3.509457 3.988326 35 H 4.642741 4.650822 5.378900 5.510261 5.890060 36 C 2.491784 3.420318 2.773346 3.088075 2.820355 37 H 4.626082 5.514227 4.848879 5.029093 4.521643 38 C 1.474678 2.140077 2.138300 2.477517 2.756828 39 H 2.716924 2.336530 3.541257 3.742610 4.466087 40 H 2.697538 3.778500 2.668248 3.013635 2.418986 6 7 8 9 10 6 H 0.000000 7 C 2.172138 0.000000 8 H 2.745189 1.122866 0.000000 9 H 2.310490 1.121223 1.811302 0.000000 10 C 3.402199 1.516888 2.166351 2.167942 0.000000 11 H 3.763899 2.151101 2.528442 3.089424 1.127056 12 H 3.551432 2.172477 3.102247 2.499361 1.120697 13 C 4.654685 2.532139 2.735387 2.823419 1.521011 14 H 4.929622 2.965087 3.332547 2.826185 2.172067 15 H 4.794806 2.638971 2.372288 2.937435 2.181340 16 C 5.893596 3.835796 3.990026 4.286540 2.511198 17 H 6.795065 4.682798 4.755328 4.964296 3.471618 18 H 6.036294 4.176730 4.581934 4.610058 2.686219 19 C 6.190421 4.213019 4.088244 4.946560 3.068309 20 H 5.353451 3.497270 3.259394 4.383496 2.613536 21 H 6.917338 4.870393 4.533968 5.531403 3.907865 22 C 7.046057 5.282549 5.290065 6.101296 4.019893 23 H 7.881528 6.045662 6.121066 6.747200 4.673581 24 H 6.578729 5.038249 5.234682 5.894978 3.741139 25 C 7.807418 6.163876 5.966484 7.091032 5.118493 26 H 7.949413 6.206058 5.821411 7.098855 5.307980 27 H 8.859995 7.215376 7.060694 8.115477 6.086994 28 C 7.447031 6.148563 5.959319 7.193509 5.304169 29 H 8.160222 6.923214 6.594893 7.985314 6.218162 30 H 7.856699 6.697408 6.666314 7.734847 5.757212 31 C 6.059148 4.932521 4.740385 6.025102 4.315209 32 C 5.650328 4.486506 3.999840 5.563021 4.214677 33 C 5.395419 4.595163 4.696163 5.675210 3.973764 34 C 4.416843 3.519010 2.973896 4.587443 3.683933 35 H 6.469712 5.175959 4.526017 6.189118 4.920093 36 C 4.097396 3.672727 3.873530 4.738833 3.424254 37 H 6.072888 5.342886 5.588409 6.367733 4.550470 38 C 3.430123 2.974928 2.857164 4.063432 3.214053 39 H 4.470015 3.626944 2.808311 4.568542 4.103400 40 H 3.893701 3.889474 4.338177 4.836580 3.685735 11 12 13 14 15 11 H 0.000000 12 H 1.808437 0.000000 13 C 2.167746 2.171301 0.000000 14 H 3.078971 2.399602 1.119224 0.000000 15 H 2.675670 3.088820 1.122709 1.802595 0.000000 16 C 2.588786 2.928719 1.520261 2.171235 2.158336 17 H 3.685104 3.834830 2.170992 2.421571 2.564204 18 H 2.708032 2.681089 2.166076 2.575943 3.088092 19 C 2.606158 3.749391 2.482008 3.446734 2.633833 20 H 1.953856 3.484637 2.474409 3.581290 2.454185 21 H 3.563031 4.686470 3.036968 3.905624 2.831202 22 C 3.297465 4.449862 3.750068 4.643774 4.103317 23 H 4.124030 4.955107 4.175341 4.882757 4.618054 24 H 2.907511 3.974227 3.864187 4.732894 4.417715 25 C 4.244721 5.694204 4.929628 5.917830 5.028271 26 H 4.534396 6.046579 4.925400 5.922559 4.779926 27 H 5.238162 6.564640 5.826021 6.741983 5.983757 28 C 4.251757 5.869591 5.525982 6.588731 5.626059 29 H 5.176257 6.869633 6.393148 7.479639 6.343982 30 H 4.683330 6.137381 6.102114 7.109237 6.371787 31 C 3.221790 4.951787 4.824485 5.916741 4.890553 32 C 3.282055 5.086697 4.623926 5.734644 4.382322 33 C 2.861358 4.354074 4.852212 5.851025 5.161024 34 C 2.932823 4.591809 4.360039 5.392197 4.065462 35 H 4.086872 5.869170 5.050841 6.152817 4.628249 36 C 2.471930 3.782965 4.618327 5.533159 4.909896 37 H 3.480839 4.709335 5.416628 6.343498 5.881711 38 C 2.474837 3.878961 4.324714 5.251606 4.325949 39 H 3.590516 5.101773 4.621309 5.583103 4.089491 40 H 2.913744 3.746992 5.049385 5.825444 5.494353 16 17 18 19 20 16 C 0.000000 17 H 1.121153 0.000000 18 H 1.120323 1.801019 0.000000 19 C 1.515549 2.170888 2.187783 0.000000 20 H 2.168347 3.026856 2.806445 1.124510 0.000000 21 H 2.160466 2.309874 3.036527 1.120983 1.808540 22 C 2.543480 3.124536 2.598778 1.515832 2.138077 23 H 2.732595 2.973699 2.612543 2.157492 3.071978 24 H 2.852179 3.661060 2.548509 2.169668 2.441502 25 C 3.875274 4.369425 4.097324 2.505300 2.765983 26 H 3.985551 4.333092 4.485200 2.517828 2.733725 27 H 4.609838 4.948219 4.702750 3.384774 3.828771 28 C 4.758775 5.484508 4.890307 3.406382 3.174415 29 H 5.670953 6.320040 5.913941 4.226525 3.947333 30 H 5.253513 6.005952 5.149462 4.073195 3.945099 31 C 4.448395 5.358500 4.641969 3.235295 2.553895 32 C 4.557659 5.404618 5.040694 3.335900 2.399208 33 C 4.627306 5.670212 4.549488 3.781130 3.093962 34 C 4.747217 5.665559 5.247775 3.870849 2.758590 35 H 4.890573 5.569418 5.520869 3.539473 2.772072 36 C 4.829524 5.934225 4.793800 4.272598 3.392208 37 H 5.003726 6.017945 4.702014 4.258323 3.800583 38 C 4.853480 5.898341 5.105233 4.288742 3.220926 39 H 5.201115 6.011600 5.853415 4.397781 3.311222 40 H 5.336756 6.457861 5.119855 5.016535 4.229805 21 22 23 24 25 21 H 0.000000 22 C 2.163215 0.000000 23 H 2.559807 1.122304 0.000000 24 H 3.096064 1.123309 1.813376 0.000000 25 C 2.677704 1.518575 2.172132 2.169175 0.000000 26 H 2.237359 2.161677 2.751111 3.036663 1.120795 27 H 3.450427 2.170783 2.310502 2.764328 1.121672 28 C 3.793175 2.542414 3.416051 2.570624 1.524780 29 H 4.383174 3.486181 4.281828 3.670523 2.162576 30 H 4.607524 2.917855 3.609216 2.618471 2.162292 31 C 3.812592 2.906718 3.992454 2.686916 2.500675 32 C 3.658792 3.583913 4.687126 3.644244 3.179260 33 C 4.629772 3.406133 4.419130 2.717481 3.469231 34 C 4.294125 4.449077 5.548289 4.358741 4.396665 35 H 3.527134 3.844957 4.862540 4.182598 3.159413 36 C 5.156924 4.316333 5.333396 3.629607 4.614637 37 H 5.166965 3.544219 4.392275 2.649941 3.658251 38 C 4.988375 4.753178 5.820827 4.343470 4.992589 39 H 4.622095 5.200882 6.261081 5.252420 5.123153 40 H 5.987357 5.000934 5.923312 4.156998 5.453990 26 27 28 29 30 26 H 0.000000 27 H 1.803591 0.000000 28 C 2.176497 2.150768 0.000000 29 H 2.408340 2.540145 1.123520 0.000000 30 H 3.081432 2.373662 1.122983 1.806390 0.000000 31 C 2.900651 3.432740 1.475845 2.138541 2.134119 32 C 3.077896 4.222603 2.511174 2.771151 3.423123 33 C 4.097122 4.298222 2.486792 3.293895 2.566199 34 C 4.299197 5.484289 3.784517 4.132015 4.561617 35 H 2.710239 4.129068 2.731446 2.656017 3.795409 36 C 5.082844 5.545583 3.767703 4.495575 3.957565 37 H 4.505270 4.262438 2.689332 3.558871 2.299764 38 C 5.163137 6.046295 4.284364 4.846807 4.784420 39 H 4.820083 6.216511 4.646739 4.858901 5.516326 40 H 6.023785 6.313732 4.623108 5.401097 4.616422 31 32 33 34 35 31 C 0.000000 32 C 1.402971 0.000000 33 C 1.403251 2.418081 0.000000 34 C 2.427890 1.396685 2.789444 0.000000 35 H 2.152559 1.075822 3.395625 2.144008 0.000000 36 C 2.428203 2.793140 1.392757 2.417704 3.868941 37 H 2.151716 3.395037 1.076116 3.865493 4.288757 38 C 2.815162 2.430224 2.424753 1.403133 3.401402 39 H 3.399233 2.143522 3.865398 1.075984 2.461660 40 H 3.399951 3.868965 2.141355 3.394040 4.944771 36 37 38 39 40 36 C 0.000000 37 H 2.139300 0.000000 38 C 1.401734 3.395602 0.000000 39 H 3.394573 4.941426 2.152024 0.000000 40 H 1.075834 2.457932 2.149712 4.286604 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): 0.7082678 0.4853232 0.3346703 Leave Link 202 at Thu May 7 12:28:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:28:25 2009, MaxMem= 157286400 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= 558.619545918 ECS= 6.593036249 EG= 0.700191177 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 565.912773344 EAtT= 87.439851509 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 88 basis functions, 528 primitive gaussians, 88 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.3526248521 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:28:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:28:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:28:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:28:26 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.234199747801654 DIIS: error= 3.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.234199747801654 IErMin= 1 ErrMin= 3.26D-02 ErrMax= 3.26D-02 EMaxC= 1.00D-01 BMatC= 5.86D-02 BMatP= 5.86D-02 IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.40D-03 MaxDP=8.01D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.735740905065541E-02 Delta-E= -0.226842338751 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.735740905065541E-02 IErMin= 2 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 1.02D-02 BMatP= 5.86D-02 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: -0.633D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.539D+00 0.154D+01 RMSDP=3.67D-03 MaxDP=5.74D-02 DE=-2.27D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.453257044418933E-01 Delta-E= -0.052683113493 Rises=F Damp=F DIIS: error= 2.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.453257044418933E-01 IErMin= 3 ErrMin= 2.49D-03 ErrMax= 2.49D-03 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 1.02D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02 Coeff-Com: 0.191D+00-0.652D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.186D+00-0.636D+00 0.145D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=7.62D-04 MaxDP=1.19D-02 DE=-5.27D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.470445004756357E-01 Delta-E= -0.001718796034 Rises=F Damp=F DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.470445004756357E-01 IErMin= 4 ErrMin= 2.12D-04 ErrMax= 2.12D-04 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 Coeff-Com: -0.704D-01 0.247D+00-0.635D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.703D-01 0.246D+00-0.634D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=9.59D-05 MaxDP=1.03D-03 DE=-1.72D-03 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.470739485153899E-01 Delta-E= -0.000029448040 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.470739485153899E-01 IErMin= 5 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 4.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.364D-01 0.106D+00-0.426D+00 0.135D+01 Coeff: 0.102D-01-0.364D-01 0.106D+00-0.426D+00 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=1.96D-04 DE=-2.94D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.470753317692925E-01 Delta-E= -0.000001383254 Rises=F Damp=F DIIS: error= 9.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.470753317692925E-01 IErMin= 6 ErrMin= 9.28D-06 ErrMax= 9.28D-06 EMaxC= 1.00D-01 BMatC= 8.97D-09 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.445D-02-0.153D-01 0.924D-01-0.462D+00 0.138D+01 Coeff: -0.122D-02 0.445D-02-0.153D-01 0.924D-01-0.462D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.23D-06 MaxDP=3.62D-05 DE=-1.38D-06 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.470753856059218E-01 Delta-E= -0.000000053837 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.470753856059218E-01 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 2.60D-10 BMatP= 8.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-03-0.487D-03 0.221D-02-0.189D-01 0.110D+00-0.434D+00 Coeff-Com: 0.134D+01 Coeff: 0.127D-03-0.487D-03 0.221D-02-0.189D-01 0.110D+00-0.434D+00 Coeff: 0.134D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.18D-07 MaxDP=7.97D-06 DE=-5.38D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.470753872854175E-01 Delta-E= -0.000000001679 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.470753872854175E-01 IErMin= 8 ErrMin= 4.09D-07 ErrMax= 4.09D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 2.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-05 0.255D-04-0.358D-03 0.495D-02-0.315D-01 0.139D+00 Coeff-Com: -0.603D+00 0.149D+01 Coeff: -0.401D-05 0.255D-04-0.358D-03 0.495D-02-0.315D-01 0.139D+00 Coeff: -0.603D+00 0.149D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=3.72D-06 DE=-1.68D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.470753874806178E-01 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.470753874806178E-01 IErMin= 9 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.815D-05 0.273D-04-0.226D-04-0.627D-03 0.469D-02-0.250D-01 Coeff-Com: 0.155D+00-0.690D+00 0.156D+01 Coeff: -0.815D-05 0.273D-04-0.226D-04-0.627D-03 0.469D-02-0.250D-01 Coeff: 0.155D+00-0.690D+00 0.156D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.17D-06 DE=-1.95D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.470753875268883E-01 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.470753875268883E-01 IErMin=10 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 3.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-05-0.248D-04 0.897D-04-0.550D-03 0.286D-02-0.105D-01 Coeff-Com: 0.280D-01 0.512D-01-0.720D+00 0.165D+01 Coeff: 0.668D-05-0.248D-04 0.897D-04-0.550D-03 0.286D-02-0.105D-01 Coeff: 0.280D-01 0.512D-01-0.720D+00 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.44D-08 MaxDP=1.34D-06 DE=-4.63D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.470753875403034E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.470753875403034E-01 IErMin=11 ErrMin= 3.49D-08 ErrMax= 3.49D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 7.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.493D-06-0.151D-05-0.187D-05 0.750D-04-0.473D-03 0.196D-02 Coeff-Com: -0.910D-02 0.368D-01-0.319D-02-0.443D+00 0.142D+01 Coeff: 0.493D-06-0.151D-05-0.187D-05 0.750D-04-0.473D-03 0.196D-02 Coeff: -0.910D-02 0.368D-01-0.319D-02-0.443D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=5.15D-07 DE=-1.34D-11 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.470753875395076E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 9.22D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin=-0.470753875403034E-01 IErMin=12 ErrMin= 9.22D-09 ErrMax= 9.22D-09 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-06 0.542D-06-0.153D-05 0.549D-05-0.288D-04 0.171D-03 Coeff-Com: -0.110D-02 0.251D-02 0.877D-02-0.139D-01-0.260D+00 0.126D+01 Coeff: -0.153D-06 0.542D-06-0.153D-05 0.549D-05-0.288D-04 0.171D-03 Coeff: -0.110D-02 0.251D-02 0.877D-02-0.139D-01-0.260D+00 0.126D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.52D-09 MaxDP=1.36D-07 DE= 7.96D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=8.52D-09 MaxDP=1.36D-07 DE= 7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.470753875395E-01 A.U. after 13 cycles Convg = 0.8519D-08 -V/T = 0.9997 KE=-1.437314468928D+02 PE=-1.103576030795D+03 EE= 5.939077774482D+02 Leave Link 502 at Thu May 7 12:28:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:28:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:28:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:28:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 8.93082755D-03 1.38134715D-02-1.83258274D-02 Cartesian Forces: Max 0.016773562 RMS 0.005263205 Leave Link 716 at Thu May 7 12:28:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:28:27 2009, MaxMem= 157286400 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 203.1769632556 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:28:27 2009, MaxMem= 157286400 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 5.415D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:28:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:28:27 2009, MaxMem= 157286400 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= -231.084577855821 Leave Link 401 at Thu May 7 12:28:28 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:28:31 2009, MaxMem= 157286400 cpu: 3.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.007103 CU -0.002460 UV -0.006609 TOTAL -230.765798 ITN= 1 MaxIt= 64 E= -230.7496263578 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7703850930 DE=-2.08D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7735961801 DE=-3.21D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7744798462 DE=-8.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747328098 DE=-2.53D-04 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747907629 DE=-5.80D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7748098286 DE=-1.91D-05 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7748148485 DE=-5.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7748166189 DE=-1.77D-06 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7748173590 DE=-7.40D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7748177086 DE=-3.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7748178903 DE=-1.82D-07 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7748179912 DE=-1.01D-07 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7748180497 DE=-5.85D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7748180845 DE=-3.48D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7748181054 DE=-2.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7748181181 DE=-1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 18 MaxIt= 64 E= -230.7748181259 DE=-7.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748181306 ( 1) 0.9384168 ( 3)-0.1532221 ( 69)-0.1484659 ( 28) 0.1385363 ( 24)-0.1158068 ( 21)-0.1115592 ( 64)-0.1112935 ( 101)-0.0420300 ( 29)-0.0415921 ( 60)-0.0390829 ( 110) 0.0336859 ( 31)-0.0335372 ( 11)-0.0332334 ( 26) 0.0331804 ( 40)-0.0329060 ( 14)-0.0328265 ( 78)-0.0318410 ( 105) 0.0262744 ( 154)-0.0258432 ( 98) 0.0142867 ( 171) 0.0141603 ( 57)-0.0135387 ( 74)-0.0133580 ( 150)-0.0123486 ( 32) 0.0111255 ( 112) 0.0109309 ( 93)-0.0109164 ( 126) 0.0107543 ( 157) 0.0103254 ( 116) 0.0101405 ( 153) 0.0097879 ( 135) 0.0092820 ( 158) 0.0089496 ( 114) 0.0075434 ( 67) 0.0074716 ( 55) 0.0072676 ( 66)-0.0071890 ( 146) 0.0071124 ( 122)-0.0069964 ( 84)-0.0062411 ( 51) 0.0061956 ( 61)-0.0057782 ( 139)-0.0057560 ( 175)-0.0048583 ( 108) 0.0042370 ( 119) 0.0039126 ( 133) 0.0018025 ( 162) 0.0017859 ( 113)-0.0007316 ( 70)-0.0007056 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.498977D-06 0.189836D+01 3 -0.309754D-07 0.868133D-07 0.189544D+01 4 0.499672D-07 0.161163D-05 -0.247289D-07 0.105950D+00 5 -0.479512D-07 0.888502D-07 0.254431D-07 0.336346D-07 0.384710D-01 6 -0.632326D-07 0.833683D-07 0.652985D-06 0.889556D-07 0.642509D-06 6 6 0.102921D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:29:12 2009, MaxMem= 157286400 cpu: 35.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:29:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432758 TIMES. Leave Link 702 at Thu May 7 12:29:15 2009, MaxMem= 157286400 cpu: 2.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 875680 KCalc= 0 KAssym= 607604 1 0 177132 411714 46266 765 2 0 72516 266577 46788 1020 3 0 3072 18597 4881 135 4 0 99198 175599 30108 780 5 0 24138 59319 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:29:23 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.76905368D-02 2.26087110D-02-4.54294335D-02 Cartesian Forces: Max 0.013200360 RMS 0.002520325 Leave Link 716 at Thu May 7 12:29:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:29:23 2009, MaxMem= 157286400 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= 85.918139574 ECS= 2.331141046 EG= 0.202979137 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.452259757 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 119.7366815922 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:29:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:29:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:29:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:29:24 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.726945316729655E-01 DIIS: error= 1.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.726945316729655E-01 IErMin= 1 ErrMin= 1.33D-02 ErrMax= 1.33D-02 EMaxC= 1.00D-01 BMatC= 5.48D-03 BMatP= 5.48D-03 IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.58D-03 MaxDP=2.50D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.473115522750902E-01 Delta-E= -0.025382979398 Rises=F Damp=F DIIS: error= 6.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.473115522750902E-01 IErMin= 2 ErrMin= 6.14D-03 ErrMax= 6.14D-03 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 5.48D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.14D-02 Coeff-Com: -0.799D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.750D+00 0.175D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=4.87D-03 MaxDP=2.08D-02 DE=-2.54D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392813738970972E-01 Delta-E= -0.008030178378 Rises=F Damp=F DIIS: error= 6.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392813738970972E-01 IErMin= 3 ErrMin= 6.32D-04 ErrMax= 6.32D-04 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.264D+00-0.708D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.262D+00-0.704D+00 0.144D+01 Gap= 0.370 Goal= None Shift= 0.000 RMSDP=7.89D-04 MaxDP=3.40D-03 DE=-8.03D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.391046819879932E-01 Delta-E= -0.000176691909 Rises=F Damp=F DIIS: error= 6.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.391046819879932E-01 IErMin= 4 ErrMin= 6.81D-05 ErrMax= 6.81D-05 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 2.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-01 0.236D+00-0.538D+00 0.139D+01 Coeff: -0.863D-01 0.236D+00-0.538D+00 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.26D-05 MaxDP=3.48D-04 DE=-1.77D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.391018289483753E-01 Delta-E= -0.000002853040 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.391018289483753E-01 IErMin= 5 ErrMin= 1.55D-05 ErrMax= 1.55D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 5.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01-0.473D-01 0.111D+00-0.423D+00 0.134D+01 Coeff: 0.174D-01-0.473D-01 0.111D+00-0.423D+00 0.134D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.91D-05 MaxDP=9.67D-05 DE=-2.85D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.391016844925645E-01 Delta-E= -0.000000144456 Rises=F Damp=F DIIS: error= 3.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.391016844925645E-01 IErMin= 6 ErrMin= 3.90D-06 ErrMax= 3.90D-06 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 2.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.628D-02-0.158D-01 0.821D-01-0.420D+00 0.135D+01 Coeff: -0.230D-02 0.628D-02-0.158D-01 0.821D-01-0.420D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=2.79D-05 DE=-1.44D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.391016755178413E-01 Delta-E= -0.000000008975 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.391016755178413E-01 IErMin= 7 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-04-0.111D-03 0.951D-03-0.161D-01 0.129D+00-0.652D+00 Coeff-Com: 0.154D+01 Coeff: 0.324D-04-0.111D-03 0.951D-03-0.161D-01 0.129D+00-0.652D+00 Coeff: 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.32D-05 DE=-8.97D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.391016738471137E-01 Delta-E= -0.000000001671 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.391016738471137E-01 IErMin= 8 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.925D-03 0.172D-02 0.237D-02-0.565D-01 0.403D+00 Coeff-Com: -0.144D+01 0.209D+01 Coeff: 0.344D-03-0.925D-03 0.172D-02 0.237D-02-0.565D-01 0.403D+00 Coeff: -0.144D+01 0.209D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=1.06D-05 DE=-1.67D-09 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.391016733248506E-01 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.391016733248506E-01 IErMin= 9 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.99D-12 BMatP= 3.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.387D-03-0.808D-03 0.888D-03 0.767D-02-0.898D-01 Coeff-Com: 0.440D+00-0.965D+00 0.161D+01 Coeff: -0.143D-03 0.387D-03-0.808D-03 0.888D-03 0.767D-02-0.898D-01 Coeff: 0.440D+00-0.965D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.57D-07 MaxDP=3.30D-06 DE=-5.22D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.391016732816212E-01 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.391016732816212E-01 IErMin=10 ErrMin= 5.13D-08 ErrMax= 5.13D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 2.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.843D-04 0.188D-03-0.462D-03 0.302D-03 0.120D-01 Coeff-Com: -0.879D-01 0.250D+00-0.650D+00 0.148D+01 Coeff: 0.311D-04-0.843D-04 0.188D-03-0.462D-03 0.302D-03 0.120D-01 Coeff: -0.879D-01 0.250D+00-0.650D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=6.10D-07 DE=-4.32D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.391016732798448E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.391016732798448E-01 IErMin=11 ErrMin= 1.20D-08 ErrMax= 1.20D-08 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 2.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-05 0.212D-04-0.489D-04 0.155D-03-0.357D-03-0.175D-02 Coeff-Com: 0.189D-01-0.614D-01 0.188D+00-0.605D+00 0.146D+01 Coeff: -0.787D-05 0.212D-04-0.489D-04 0.155D-03-0.357D-03-0.175D-02 Coeff: 0.189D-01-0.614D-01 0.188D+00-0.605D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=9.04D-08 DE=-1.78D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.391016732796174E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.63D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.391016732796174E-01 IErMin=12 ErrMin= 2.63D-09 ErrMax= 2.63D-09 EMaxC= 1.00D-01 BMatC= 5.97D-16 BMatP= 1.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-05-0.483D-05 0.118D-04-0.478D-04 0.170D-03 0.513D-04 Coeff-Com: -0.394D-02 0.158D-01-0.553D-01 0.199D+00-0.639D+00 0.148D+01 Coeff: 0.180D-05-0.483D-05 0.118D-04-0.478D-04 0.170D-03 0.513D-04 Coeff: -0.394D-02 0.158D-01-0.553D-01 0.199D+00-0.639D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=2.29D-08 DE=-2.27D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=3.85D-09 MaxDP=2.29D-08 DE=-2.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.391016732796E-01 A.U. after 13 cycles Convg = 0.3848D-08 -V/T = 1.0008 KE=-4.958646407192D+01 PE=-1.689870562741D+02 EE= 9.887594042711D+01 Leave Link 502 at Thu May 7 12:29:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.32632277D-02 2.45802069D-02-5.20439626D-02 Cartesian Forces: Max 0.027785614 RMS 0.007095824 Leave Link 716 at Thu May 7 12:29:25 2009, MaxMem= 157286400 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: 0.039101673280 ONIOM: gridpoint 2 method: high system: model energy: -230.774818130620 ONIOM: gridpoint 3 method: low system: real energy: -0.047075387540 ONIOM: extrapolated energy = -230.860995191439 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 3.35813667D-03 1.18419757D-02-1.17112983D-02 ONIOM: Dipole moment (Debye): X= 0.0085 Y= 0.0301 Z= -0.0298 Tot= 0.0432 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.35813667D-03 1.18419757D-02-1.17112983D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001613834 0.000863712 0.000047384 2 1 -0.000641982 -0.000867227 0.000144452 3 1 0.000107587 0.000292756 0.000247549 4 6 0.001693492 -0.001424187 -0.001571097 5 1 0.000049355 0.000050903 -0.000538002 6 1 0.000432542 0.000082484 -0.000139188 7 6 -0.000959528 0.002125395 0.000150049 8 1 0.001159603 0.000149743 -0.001624229 9 1 0.000340951 0.000176502 0.000475822 10 6 0.001980303 -0.002283318 -0.001936829 11 1 -0.001161408 0.002530765 -0.001661688 12 1 0.000062037 -0.000268794 -0.000683136 13 6 -0.002815216 0.001090242 -0.000394646 14 1 -0.000260267 0.000788226 -0.000551701 15 1 -0.001375328 0.000331972 -0.000118411 16 6 -0.003773721 -0.000709735 0.000345210 17 1 -0.000372942 -0.000148755 0.000084248 18 1 -0.000142026 -0.000137705 0.001545616 19 6 0.002884699 0.001419574 0.002458259 20 1 0.001720904 -0.003103736 -0.000312239 21 1 0.000375610 -0.000535189 -0.000682508 22 6 0.003332537 0.001442212 -0.001856969 23 1 -0.000380313 0.000045269 0.001082183 24 1 0.000957348 0.000241168 -0.001172933 25 6 -0.002229511 0.001054556 0.000271235 26 1 -0.000374256 -0.001476682 0.001400398 27 1 0.000196693 0.000356782 -0.000226260 28 6 -0.000304432 -0.002924729 -0.001525918 29 1 -0.000058378 -0.000307411 0.000051991 30 1 0.000117233 0.000540263 0.000717592 31 6 0.000235982 0.001229649 0.001559530 32 6 -0.000191810 0.000090377 -0.000162141 33 6 0.000147521 0.000722159 -0.000276104 34 6 -0.000341069 0.000111647 0.000972710 35 1 0.000321520 0.000260003 -0.000075487 36 6 -0.000704720 0.000681174 0.001279675 37 1 0.000006473 0.000075972 -0.000041727 38 6 -0.001771447 -0.002638473 0.002822822 39 1 0.000121031 -0.000051493 0.000068823 40 1 0.000001098 0.000123929 -0.000174338 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773721 RMS 0.001209664 Leave Link 716 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004080282 RMS 0.001034238 Search for a local minimum. Step number 27 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10342D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 27 26 DE= 2.03D-03 DEPred=-1.02D-03 R=-1.99D+00 Trust test=-1.99D+00 RLast= 2.22D+00 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61481. Iteration 1 RMS(Cart)= 0.14633866 RMS(Int)= 0.01285382 Iteration 2 RMS(Cart)= 0.01922507 RMS(Int)= 0.00079893 Iteration 3 RMS(Cart)= 0.00029155 RMS(Int)= 0.00077121 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00077121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12133 0.00080 0.00117 0.00000 0.00117 2.12250 R2 2.12300 0.00008 0.00095 0.00000 0.00095 2.12396 R3 2.87825 0.00400 0.00013 0.00000 -0.00010 2.87815 R4 2.78674 0.00152 -0.00063 0.00000 -0.00054 2.78620 R5 2.11906 -0.00013 0.00086 0.00000 0.00086 2.11992 R6 2.11988 -0.00026 0.00056 0.00000 0.00056 2.12045 R7 2.87667 -0.00078 -0.00127 0.00000 -0.00129 2.87537 R8 2.12191 -0.00006 0.00093 0.00000 0.00093 2.12284 R9 2.11880 -0.00050 0.00019 0.00000 0.00019 2.11899 R10 2.86650 -0.00244 -0.00039 0.00000 -0.00070 2.86580 R11 2.12983 -0.00198 -0.00169 0.00000 -0.00169 2.12814 R12 2.11781 -0.00014 0.00108 0.00000 0.00108 2.11889 R13 2.87429 -0.00408 -0.00194 0.00000 -0.00194 2.87235 R14 2.11503 0.00081 0.00303 0.00000 0.00303 2.11805 R15 2.12161 -0.00044 0.00059 0.00000 0.00059 2.12220 R16 2.87288 0.00222 -0.00002 0.00000 -0.00019 2.87268 R17 2.11867 -0.00035 0.00031 0.00000 0.00031 2.11898 R18 2.11710 0.00021 0.00172 0.00000 0.00172 2.11882 R19 2.86397 0.00307 -0.00186 0.00000 -0.00162 2.86235 R20 2.12502 -0.00016 0.00067 0.00000 0.00067 2.12568 R21 2.11835 0.00074 -0.00015 0.00000 -0.00015 2.11820 R22 2.86451 0.00093 -0.00124 0.00000 -0.00142 2.86308 R23 2.12085 -0.00051 0.00108 0.00000 0.00108 2.12192 R24 2.12275 -0.00082 0.00050 0.00000 0.00050 2.12325 R25 2.86969 0.00205 -0.00071 0.00000 -0.00047 2.86922 R26 2.11800 0.00076 0.00098 0.00000 0.00098 2.11898 R27 2.11965 0.00016 0.00107 0.00000 0.00107 2.12073 R28 2.88142 0.00161 0.00026 0.00000 0.00034 2.88176 R29 2.12315 0.00025 0.00101 0.00000 0.00101 2.12415 R30 2.12213 0.00083 0.00032 0.00000 0.00032 2.12245 R31 2.78894 -0.00051 -0.00192 0.00000 -0.00181 2.78714 R32 2.65123 -0.00028 -0.00055 0.00000 -0.00072 2.65051 R33 2.65176 0.00084 -0.00021 0.00000 0.00003 2.65179 R34 2.63935 -0.00019 -0.00336 0.00000 -0.00400 2.63535 R35 2.03301 0.00001 0.00028 0.00000 0.00028 2.03329 R36 2.63193 0.00083 0.00213 0.00000 0.00287 2.63480 R37 2.03356 0.00005 0.00004 0.00000 0.00004 2.03360 R38 2.65154 -0.00017 -0.00139 0.00000 -0.00186 2.64968 R39 2.03332 -0.00001 0.00009 0.00000 0.00009 2.03341 R40 2.64889 0.00165 0.00140 0.00000 0.00190 2.65080 R41 2.03303 0.00011 0.00017 0.00000 0.00017 2.03320 A1 1.87140 0.00006 -0.00166 0.00000 -0.00129 1.87011 A2 1.89871 -0.00009 -0.00034 0.00000 -0.00111 1.89759 A3 1.92396 -0.00014 -0.00229 0.00000 -0.00317 1.92080 A4 1.90210 -0.00040 -0.00273 0.00000 -0.00353 1.89857 A5 1.92059 -0.00086 -0.00387 0.00000 -0.00464 1.91595 A6 1.94537 0.00140 0.01039 0.00000 0.01315 1.95852 A7 1.90623 -0.00151 -0.00238 0.00000 -0.00256 1.90367 A8 1.88808 -0.00015 -0.00040 0.00000 -0.00123 1.88684 A9 1.95737 0.00361 0.00790 0.00000 0.00960 1.96697 A10 1.87593 0.00050 -0.00445 0.00000 -0.00419 1.87174 A11 1.92227 -0.00114 -0.00147 0.00000 -0.00204 1.92022 A12 1.91188 -0.00142 0.00023 0.00000 -0.00017 1.91171 A13 1.89501 0.00114 0.00962 0.00000 0.01007 1.90508 A14 1.91344 0.00102 -0.00007 0.00000 -0.00013 1.91332 A15 1.95276 -0.00166 -0.00109 0.00000 -0.00174 1.95102 A16 1.87860 -0.00061 -0.00446 0.00000 -0.00455 1.87404 A17 1.90932 -0.00077 -0.00150 0.00000 -0.00097 1.90836 A18 1.91314 0.00091 -0.00260 0.00000 -0.00274 1.91040 A19 1.88478 -0.00080 0.00179 0.00000 0.00178 1.88656 A20 1.91983 0.00146 -0.00894 0.00000 -0.00968 1.91015 A21 1.97088 -0.00114 -0.00048 0.00000 0.00083 1.97171 A22 1.86984 -0.00067 -0.00199 0.00000 -0.00179 1.86804 A23 1.90215 0.00079 0.01174 0.00000 0.01164 1.91379 A24 1.91335 0.00035 -0.00210 0.00000 -0.00272 1.91062 A25 1.91588 -0.00088 -0.00676 0.00000 -0.00718 1.90871 A26 1.92491 -0.00019 -0.00080 0.00000 -0.00022 1.92469 A27 1.94291 0.00010 0.01136 0.00000 0.01124 1.95414 A28 1.86810 0.00016 -0.00541 0.00000 -0.00544 1.86266 A29 1.91564 0.00149 -0.00914 0.00000 -0.00947 1.90617 A30 1.89479 -0.00066 0.00991 0.00000 0.01034 1.90513 A31 1.91335 -0.00103 -0.00014 0.00000 -0.00086 1.91249 A32 1.90756 -0.00050 0.00209 0.00000 0.00067 1.90822 A33 1.91438 0.00337 0.02206 0.00000 0.02547 1.93985 A34 1.86629 0.00085 -0.00216 0.00000 -0.00155 1.86474 A35 1.91879 -0.00127 -0.00794 0.00000 -0.00935 1.90944 A36 1.94282 -0.00151 -0.01478 0.00000 -0.01527 1.92755 A37 1.91192 -0.00070 -0.00334 0.00000 -0.00184 1.91008 A38 1.90487 0.00131 0.00314 0.00000 0.00323 1.90810 A39 1.99107 -0.00084 -0.01715 0.00000 -0.01993 1.97114 A40 1.87273 -0.00112 0.00030 0.00000 -0.00009 1.87264 A41 1.87130 0.00107 0.01323 0.00000 0.01376 1.88506 A42 1.90824 0.00022 0.00472 0.00000 0.00592 1.91416 A43 1.89922 -0.00001 -0.00122 0.00000 -0.00189 1.89733 A44 1.91460 -0.00006 -0.00184 0.00000 -0.00319 1.91141 A45 1.94264 0.00047 0.01624 0.00000 0.01966 1.96230 A46 1.87987 -0.00030 -0.00515 0.00000 -0.00461 1.87526 A47 1.91572 0.00120 -0.00688 0.00000 -0.00860 1.90711 A48 1.91070 -0.00131 -0.00205 0.00000 -0.00230 1.90840 A49 1.90314 0.00111 0.00424 0.00000 0.00427 1.90741 A50 1.91453 -0.00020 -0.00734 0.00000 -0.00910 1.90543 A51 1.97771 0.00003 0.00594 0.00000 0.00885 1.98656 A52 1.86896 0.00000 0.00279 0.00000 0.00323 1.87218 A53 1.91582 -0.00088 -0.00489 0.00000 -0.00613 1.90969 A54 1.88055 -0.00009 -0.00098 0.00000 -0.00149 1.87906 A55 1.89440 0.00008 -0.00290 0.00000 -0.00346 1.89093 A56 1.89455 -0.00064 0.00340 0.00000 0.00273 1.89728 A57 1.97023 0.00101 -0.00278 0.00000 -0.00060 1.96963 A58 1.86829 0.00007 0.00031 0.00000 0.00058 1.86887 A59 1.91945 -0.00007 -0.00431 0.00000 -0.00586 1.91359 A60 1.91395 -0.00050 0.00637 0.00000 0.00663 1.92058 A61 2.11939 -0.00121 -0.01277 0.00000 -0.01500 2.10439 A62 2.08492 0.00126 0.01155 0.00000 0.01394 2.09886 A63 2.07716 -0.00007 0.00104 0.00000 0.00092 2.07808 A64 2.09914 0.00050 0.00129 0.00000 0.00175 2.10089 A65 2.09380 -0.00053 -0.00192 0.00000 -0.00215 2.09165 A66 2.08905 0.00001 0.00077 0.00000 0.00057 2.08962 A67 2.10414 -0.00030 -0.00178 0.00000 -0.00207 2.10207 A68 2.09160 0.00018 0.00092 0.00000 0.00106 2.09266 A69 2.08672 0.00009 0.00089 0.00000 0.00106 2.08778 A70 2.10229 0.00020 -0.00011 0.00000 0.00003 2.10232 A71 2.08803 -0.00028 -0.00033 0.00000 -0.00039 2.08765 A72 2.09246 0.00005 0.00033 0.00000 0.00026 2.09272 A73 2.10107 -0.00010 -0.00018 0.00000 -0.00019 2.10088 A74 2.09048 0.00005 -0.00018 0.00000 -0.00015 2.09033 A75 2.09093 0.00002 0.00030 0.00000 0.00030 2.09124 A76 2.10921 0.00023 -0.00623 0.00000 -0.00763 2.10159 A77 2.09505 0.00006 0.00541 0.00000 0.00694 2.10199 A78 2.07827 -0.00032 0.00053 0.00000 0.00043 2.07870 D1 3.05809 -0.00027 -0.07636 0.00000 -0.07678 2.98131 D2 1.02127 0.00003 -0.06958 0.00000 -0.06974 0.95153 D3 -1.08914 -0.00036 -0.07461 0.00000 -0.07474 -1.16388 D4 1.02303 -0.00007 -0.07270 0.00000 -0.07269 0.95034 D5 -1.01379 0.00024 -0.06592 0.00000 -0.06565 -1.07944 D6 -3.12420 -0.00015 -0.07095 0.00000 -0.07065 3.08833 D7 -1.10006 0.00038 -0.07271 0.00000 -0.07299 -1.17305 D8 -3.13688 0.00068 -0.06593 0.00000 -0.06595 3.08036 D9 1.03590 0.00030 -0.07096 0.00000 -0.07095 0.96495 D10 0.15362 0.00113 -0.01606 0.00000 -0.01603 0.13759 D11 -3.02697 0.00008 -0.02356 0.00000 -0.02307 -3.05004 D12 2.21415 0.00058 -0.02180 0.00000 -0.02234 2.19181 D13 -0.96645 -0.00047 -0.02930 0.00000 -0.02938 -0.99582 D14 -1.95671 0.00042 -0.02102 0.00000 -0.02125 -1.97796 D15 1.14588 -0.00064 -0.02851 0.00000 -0.02829 1.11759 D16 0.43703 0.00051 -0.12160 0.00000 -0.12199 0.31504 D17 2.48495 0.00101 -0.12144 0.00000 -0.12172 2.36323 D18 -1.67192 0.00176 -0.12551 0.00000 -0.12644 -1.79836 D19 2.56385 0.00025 -0.12027 0.00000 -0.12014 2.44372 D20 -1.67142 0.00075 -0.12011 0.00000 -0.11987 -1.79129 D21 0.45490 0.00150 -0.12418 0.00000 -0.12459 0.33031 D22 -1.65959 -0.00068 -0.12643 0.00000 -0.12656 -1.78615 D23 0.38833 -0.00018 -0.12627 0.00000 -0.12630 0.26204 D24 2.51465 0.00057 -0.13034 0.00000 -0.13101 2.38363 D25 0.93064 -0.00103 -0.07420 0.00000 -0.07390 0.85674 D26 -1.10446 -0.00057 -0.06800 0.00000 -0.06752 -1.17198 D27 3.03512 -0.00130 -0.05847 0.00000 -0.05751 2.97761 D28 -1.16998 -0.00088 -0.08458 0.00000 -0.08478 -1.25476 D29 3.07810 -0.00041 -0.07838 0.00000 -0.07840 2.99970 D30 0.93449 -0.00114 -0.06885 0.00000 -0.06839 0.86610 D31 3.05713 -0.00021 -0.07680 0.00000 -0.07711 2.98002 D32 1.02203 0.00025 -0.07061 0.00000 -0.07073 0.95130 D33 -1.12158 -0.00048 -0.06108 0.00000 -0.06072 -1.18230 D34 1.40979 0.00158 0.23426 0.00000 0.23381 1.64360 D35 -0.64439 0.00203 0.24534 0.00000 0.24488 -0.39951 D36 -2.74880 0.00293 0.22557 0.00000 0.22437 -2.52443 D37 -2.77886 0.00039 0.24443 0.00000 0.24470 -2.53416 D38 1.45014 0.00084 0.25551 0.00000 0.25577 1.70591 D39 -0.65426 0.00173 0.23574 0.00000 0.23526 -0.41901 D40 -0.73742 0.00023 0.24761 0.00000 0.24769 -0.48973 D41 -2.79161 0.00068 0.25870 0.00000 0.25876 -2.53285 D42 1.38717 0.00158 0.23893 0.00000 0.23825 1.62542 D43 -2.93266 0.00024 0.20750 0.00000 0.20851 -2.72415 D44 -0.89238 0.00038 0.20603 0.00000 0.20654 -0.68584 D45 1.24209 0.00034 0.20332 0.00000 0.20444 1.44653 D46 -0.80793 0.00020 0.20018 0.00000 0.20039 -0.60754 D47 1.23235 0.00035 0.19870 0.00000 0.19842 1.43077 D48 -2.91636 0.00031 0.19600 0.00000 0.19632 -2.72004 D49 1.22850 0.00085 0.19416 0.00000 0.19443 1.42293 D50 -3.01441 0.00100 0.19269 0.00000 0.19245 -2.82195 D51 -0.87994 0.00096 0.18998 0.00000 0.19036 -0.68958 D52 -0.37058 0.00034 -0.18238 0.00000 -0.18231 -0.55289 D53 1.67509 -0.00065 -0.18214 0.00000 -0.18160 1.49349 D54 -2.46809 0.00003 -0.18556 0.00000 -0.18534 -2.65343 D55 -2.47572 0.00029 -0.19117 0.00000 -0.19146 -2.66719 D56 -0.43005 -0.00071 -0.19092 0.00000 -0.19076 -0.62081 D57 1.70996 -0.00002 -0.19435 0.00000 -0.19450 1.51546 D58 1.74275 0.00098 -0.17486 0.00000 -0.17452 1.56823 D59 -2.49476 -0.00001 -0.17461 0.00000 -0.17381 -2.66858 D60 -0.35475 0.00068 -0.17804 0.00000 -0.17756 -0.53231 D61 -0.90886 -0.00164 -0.19202 0.00000 -0.19091 -1.09976 D62 1.14368 -0.00204 -0.19995 0.00000 -0.19936 0.94433 D63 -3.02219 -0.00342 -0.19297 0.00000 -0.19142 3.06958 D64 -3.02898 -0.00098 -0.18612 0.00000 -0.18557 3.06863 D65 -0.97644 -0.00138 -0.19405 0.00000 -0.19402 -1.17046 D66 1.14087 -0.00277 -0.18707 0.00000 -0.18608 0.95480 D67 1.22931 -0.00036 -0.19637 0.00000 -0.19620 1.03311 D68 -3.00134 -0.00076 -0.20431 0.00000 -0.20465 3.07720 D69 -0.88402 -0.00214 -0.19733 0.00000 -0.19671 -1.08073 D70 0.44061 -0.00018 0.03184 0.00000 0.03236 0.47297 D71 2.48223 0.00036 0.03344 0.00000 0.03350 2.51573 D72 -1.69867 0.00012 0.03090 0.00000 0.03100 -1.66768 D73 -1.66304 -0.00127 0.02748 0.00000 0.02778 -1.63526 D74 0.37858 -0.00074 0.02908 0.00000 0.02893 0.40751 D75 2.48087 -0.00097 0.02654 0.00000 0.02642 2.50728 D76 2.56020 -0.00083 0.03889 0.00000 0.03974 2.59994 D77 -1.68137 -0.00030 0.04049 0.00000 0.04088 -1.64049 D78 0.42092 -0.00053 0.03795 0.00000 0.03837 0.45929 D79 2.93587 0.00029 0.09762 0.00000 0.09876 3.03463 D80 -1.32242 0.00008 0.09824 0.00000 0.09905 -1.22337 D81 0.80328 -0.00034 0.10690 0.00000 0.10902 0.91231 D82 0.80363 -0.00052 0.09161 0.00000 0.09160 0.89523 D83 2.82853 -0.00074 0.09223 0.00000 0.09189 2.92042 D84 -1.32895 -0.00116 0.10090 0.00000 0.10186 -1.22709 D85 -1.22587 -0.00001 0.09143 0.00000 0.09186 -1.13401 D86 0.79903 -0.00022 0.09205 0.00000 0.09215 0.89118 D87 2.92474 -0.00064 0.10072 0.00000 0.10212 3.02686 D88 1.22459 0.00056 -0.01465 0.00000 -0.01465 1.20994 D89 -1.85355 0.00094 -0.01147 0.00000 -0.01206 -1.86561 D90 -0.89386 -0.00018 -0.00605 0.00000 -0.00565 -0.89952 D91 2.31118 0.00021 -0.00286 0.00000 -0.00307 2.30811 D92 -2.94386 0.00007 -0.00764 0.00000 -0.00682 -2.95068 D93 0.26118 0.00045 -0.00446 0.00000 -0.00423 0.25695 D94 -2.99749 0.00081 -0.00791 0.00000 -0.00902 -3.00651 D95 0.09139 0.00026 -0.00455 0.00000 -0.00515 0.08624 D96 0.08093 0.00047 -0.01067 0.00000 -0.01110 0.06983 D97 -3.11337 -0.00007 -0.00731 0.00000 -0.00723 -3.12061 D98 3.01202 -0.00099 0.00403 0.00000 0.00500 3.01703 D99 -0.08860 -0.00037 0.00312 0.00000 0.00363 -0.08498 D100 -0.06767 -0.00058 0.00769 0.00000 0.00814 -0.05952 D101 3.11489 0.00005 0.00678 0.00000 0.00677 3.12166 D102 -0.01900 0.00033 0.00579 0.00000 0.00581 -0.01319 D103 3.09199 -0.00072 0.00191 0.00000 0.00238 3.09437 D104 -3.10803 0.00089 0.00252 0.00000 0.00203 -3.10600 D105 0.00297 -0.00016 -0.00136 0.00000 -0.00140 0.00157 D106 -0.00796 -0.00006 0.00041 0.00000 0.00042 -0.00754 D107 -3.10927 0.00088 0.00198 0.00000 0.00154 -3.10774 D108 3.09278 -0.00069 0.00133 0.00000 0.00180 3.09458 D109 -0.00853 0.00025 0.00289 0.00000 0.00291 -0.00562 D110 3.04624 -0.00202 -0.00495 0.00000 -0.00404 3.04220 D111 -0.05672 -0.00099 0.00233 0.00000 0.00275 -0.05397 D112 -0.06468 -0.00096 -0.00105 0.00000 -0.00059 -0.06527 D113 3.11555 0.00007 0.00623 0.00000 0.00620 3.12175 D114 -3.03312 0.00186 0.00213 0.00000 0.00124 -3.03188 D115 0.07016 0.00084 -0.00544 0.00000 -0.00588 0.06427 D116 0.06818 0.00092 0.00055 0.00000 0.00012 0.06830 D117 -3.11173 -0.00011 -0.00701 0.00000 -0.00701 -3.11873 Item Value Threshold Converged? Maximum Force 0.004080 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.704334 0.001800 NO RMS Displacement 0.151191 0.001200 NO Predicted change in Energy=-1.685522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.399923 1.552054 1.751180 2 1 0 -0.488376 0.483570 1.416449 3 1 0 -1.366607 1.821975 2.257070 4 6 0 -0.225503 2.436207 0.523362 5 1 0 -0.305050 3.511814 0.831909 6 1 0 -1.074905 2.228179 -0.179723 7 6 0 1.096456 2.195460 -0.190553 8 1 0 1.515548 1.205004 0.133940 9 1 0 0.922234 2.139084 -1.296823 10 6 0 2.104138 3.288993 0.107075 11 1 0 2.134463 3.442511 1.222312 12 1 0 1.754616 4.252465 -0.347672 13 6 0 3.499032 2.964919 -0.402433 14 1 0 3.636673 3.414334 -1.419945 15 1 0 3.622256 1.854898 -0.520095 16 6 0 4.580469 3.491077 0.527370 17 1 0 5.532979 3.633666 -0.046861 18 1 0 4.279643 4.499923 0.913242 19 6 0 4.824398 2.536017 1.677433 20 1 0 3.865075 2.008597 1.935978 21 1 0 5.560144 1.752507 1.359295 22 6 0 5.327692 3.231419 2.925861 23 1 0 6.324102 3.697932 2.701410 24 1 0 4.622422 4.060756 3.203738 25 6 0 5.472967 2.280133 4.100281 26 1 0 5.661470 1.243645 3.716221 27 1 0 6.368342 2.578338 4.707572 28 6 0 4.266245 2.263691 5.032512 29 1 0 4.421257 1.454876 5.797551 30 1 0 4.226444 3.239361 5.587446 31 6 0 2.995196 2.035194 4.320107 32 6 0 2.714178 0.787272 3.744798 33 6 0 2.085580 3.088659 4.141315 34 6 0 1.589604 0.620335 2.937157 35 1 0 3.393352 -0.034489 3.890208 36 6 0 0.954784 2.917844 3.343741 37 1 0 2.278710 4.046516 4.592175 38 6 0 0.717406 1.692886 2.702796 39 1 0 1.409293 -0.330418 2.466623 40 1 0 0.280941 3.742181 3.188761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123178 0.000000 3 H 1.123949 1.808110 0.000000 4 C 1.523051 2.163215 2.164519 0.000000 5 H 2.166730 3.089589 2.452253 1.121811 0.000000 6 H 2.154329 2.436276 2.487580 1.122092 1.806598 7 C 2.534453 2.832793 3.492425 1.521582 2.177714 8 H 2.530798 2.486163 3.632514 2.167665 3.020449 9 H 3.373874 3.477412 4.239046 2.172247 2.814625 10 C 3.462709 4.038067 4.338283 2.515505 2.525712 11 H 3.205720 3.958827 3.994291 2.659063 2.471526 12 H 4.042207 4.727336 4.736454 2.824600 2.486403 13 C 4.672909 5.036352 5.661601 3.874118 4.036549 14 H 5.460607 5.800908 6.410060 4.432784 4.540653 15 H 4.629074 4.746371 5.709859 4.028892 4.471803 16 C 5.482866 5.960600 6.414474 4.920379 4.895045 17 H 6.539524 6.951338 7.496307 5.909244 5.905054 18 H 5.593783 6.254463 6.391981 4.970640 4.690670 19 C 5.316685 5.701422 6.258944 5.181055 5.289454 20 H 4.293342 4.641999 5.244847 4.348696 4.568213 21 H 5.976299 6.180458 6.985035 5.885571 6.146040 22 C 6.083232 6.607242 6.873679 6.102650 6.015899 23 H 7.121814 7.641538 7.928661 7.016635 6.890234 24 H 5.798918 6.489292 6.463497 5.772862 5.496079 25 C 6.367041 6.779986 7.098388 6.729879 6.751650 26 H 6.379418 6.609635 7.201212 6.802426 7.004513 27 H 7.456736 7.888861 8.149017 7.810672 7.773435 28 C 5.748625 6.233070 6.295015 6.366945 6.332426 29 H 6.294945 6.651465 6.794788 7.097355 7.157274 30 H 6.242372 6.871763 6.662028 6.790422 6.574481 31 C 4.284814 4.793124 4.829794 4.994895 5.023898 32 C 3.775848 3.971121 4.465059 4.662441 5.002379 33 C 3.775132 4.564716 4.131884 4.342393 4.104429 34 C 2.496569 2.578615 3.262766 3.523976 4.047522 35 H 4.634813 4.632028 5.363843 5.525948 5.967214 36 C 2.497371 3.423866 2.787587 3.095091 2.872156 37 H 4.633429 5.516937 4.867200 5.041767 4.593617 38 C 1.474391 2.138001 2.135052 2.488279 2.802523 39 H 2.707179 2.316590 3.518853 3.755401 4.513758 40 H 2.706819 3.788336 2.696230 3.011047 2.439510 6 7 8 9 10 6 H 0.000000 7 C 2.171635 0.000000 8 H 2.802806 1.123360 0.000000 9 H 2.290068 1.121323 1.808759 0.000000 10 C 3.363613 1.516515 2.165680 2.165668 0.000000 11 H 3.706798 2.151460 2.563991 3.084552 1.126162 12 H 3.483121 2.165439 3.094531 2.461732 1.121267 13 C 4.638241 2.531665 2.705403 2.849881 1.519984 14 H 5.014388 3.074046 3.434366 3.001600 2.167063 15 H 4.724248 2.569872 2.299640 2.823861 2.180516 16 C 5.837649 3.785813 3.843782 4.305607 2.519861 17 H 6.757009 4.666027 4.697961 5.005512 3.449557 18 H 5.918326 4.081861 4.370815 4.661560 2.617074 19 C 6.192380 4.183646 3.886187 4.922462 3.229986 20 H 5.378458 3.496040 3.068123 4.373596 2.843448 21 H 6.827791 4.745814 4.261457 5.358603 3.984071 22 C 7.186403 5.356174 5.141364 6.199380 4.282542 23 H 8.075049 6.160288 5.994062 6.898989 4.970503 24 H 6.875004 5.237649 5.218395 6.135084 4.065303 25 C 7.822773 6.129623 5.705167 7.061006 5.320950 26 H 7.843879 6.083435 5.479315 6.956492 5.464796 27 H 8.911240 7.206316 6.808360 8.118238 6.312926 28 C 7.463012 6.110043 5.716919 7.159498 5.475936 29 H 8.156814 6.889133 6.370406 7.939865 6.412062 30 H 7.898546 6.653707 6.420926 7.715022 5.877169 31 C 6.070538 4.896626 4.516920 5.988143 4.485045 32 C 5.642272 4.481853 3.827468 5.518732 4.456881 33 C 5.422220 4.532246 4.464543 5.641667 4.039254 34 C 4.404510 3.536493 2.864497 4.547369 3.923753 35 H 6.453629 5.186619 4.378589 6.142975 5.198048 36 C 4.124327 3.610145 3.681182 4.705567 3.454674 37 H 6.109345 5.262948 5.341579 6.337083 4.551971 38 C 3.436253 2.961035 2.733877 4.029640 3.347887 39 H 4.440812 3.679472 2.794677 4.527604 4.376118 40 H 3.934109 3.804889 4.158540 4.806417 3.609185 11 12 13 14 15 11 H 0.000000 12 H 1.806975 0.000000 13 C 2.174842 2.168815 0.000000 14 H 3.039564 2.322578 1.120826 0.000000 15 H 2.787476 3.044032 1.123020 1.800494 0.000000 16 C 2.543275 3.054645 1.520159 2.165335 2.166203 17 H 3.632802 3.840497 2.170390 2.351476 2.653078 18 H 2.411522 2.833178 2.167162 2.652484 3.079410 19 C 2.874824 4.058423 2.503276 3.431600 2.595803 20 H 2.358060 3.834584 2.552783 3.645611 2.472828 21 H 3.822325 4.862671 2.970154 3.766376 2.701481 22 C 3.625376 4.952315 3.806909 4.666801 4.083862 23 H 4.450398 5.521287 4.260537 4.928313 4.590734 24 H 3.240094 4.568761 3.932853 4.771583 4.442192 25 C 4.558447 6.123766 4.963848 5.927165 4.995381 26 H 4.847099 6.389971 4.960064 5.932276 4.741139 27 H 5.551537 7.045896 5.873204 6.760722 5.949189 28 C 4.522359 6.261779 5.533440 6.584417 5.604755 29 H 5.487525 7.259563 6.447521 7.519794 6.380523 30 H 4.844796 6.508605 6.040123 7.034342 6.291568 31 C 3.509663 5.314460 4.839485 5.938157 4.883980 32 C 3.708005 5.447626 4.749491 5.867455 4.489292 33 C 2.940779 4.649192 4.760126 5.782696 5.060858 34 C 3.346975 4.899968 4.505091 5.566081 4.196237 35 H 4.559825 6.246844 5.237785 6.336507 4.803432 36 C 2.483421 4.005930 4.528712 5.489238 4.813989 37 H 3.426603 4.971839 5.254060 6.195910 5.722203 38 C 2.694638 4.114925 4.358664 5.336900 4.341823 39 H 4.038462 5.389093 4.843319 5.838647 4.311995 40 H 2.718873 3.865032 4.884354 5.710393 5.336838 16 17 18 19 20 16 C 0.000000 17 H 1.121315 0.000000 18 H 1.121233 1.800846 0.000000 19 C 1.514690 2.163356 2.176619 0.000000 20 H 2.166498 3.058497 2.724805 1.124863 0.000000 21 H 2.162057 2.348781 3.063812 1.120903 1.808703 22 C 2.525574 3.006829 2.599643 1.515078 2.148118 23 H 2.794547 2.860595 2.832057 2.155850 3.080025 24 H 2.736647 3.402633 2.357274 2.166848 2.528270 25 C 3.876678 4.362848 4.063091 2.521173 2.709845 26 H 4.048245 4.459764 4.513257 2.554911 2.642244 27 H 4.637205 4.941273 4.738364 3.401073 3.777921 28 C 4.679906 5.411236 4.687142 3.412074 3.132816 29 H 5.652104 6.335630 5.757504 4.278640 3.940520 30 H 5.078687 5.797234 4.841491 4.017517 3.870218 31 C 4.360910 5.297722 4.396751 3.252772 2.538005 32 C 4.598418 5.515820 4.924649 3.432948 2.467393 33 C 4.409876 5.451826 4.150426 3.725218 3.032597 34 C 4.795154 5.790918 5.136510 3.964925 2.847349 35 H 5.014733 5.790845 5.496248 3.681273 2.866312 36 C 4.626676 5.741816 4.411914 4.230400 3.358321 37 H 4.704173 5.681669 4.212346 4.154258 3.704734 38 C 4.784268 5.875115 4.875602 4.316204 3.255073 39 H 5.331124 6.247908 5.829588 4.527937 3.432701 40 H 5.062805 6.169678 4.662808 4.937807 4.173822 21 22 23 24 25 21 H 0.000000 22 C 2.166874 0.000000 23 H 2.483864 1.122873 0.000000 24 H 3.099888 1.123575 1.810991 0.000000 25 C 2.792668 1.518326 2.165969 2.167449 0.000000 26 H 2.413360 2.165023 2.737233 3.046042 1.121314 27 H 3.542052 2.164246 2.297854 2.739948 1.122240 28 C 3.927850 2.549734 3.424304 2.588574 1.524960 29 H 4.591706 3.496332 4.270622 3.682248 2.160525 30 H 4.676189 2.880424 3.597173 2.552166 2.164623 31 C 3.927503 2.969076 4.057892 2.827905 2.499534 32 C 3.836903 3.670826 4.753120 3.827510 3.156884 33 C 4.647315 3.465400 4.517699 2.873950 3.482785 34 C 4.420028 4.559735 5.651783 4.594077 4.380445 35 H 3.780723 3.916350 4.892188 4.330461 3.118719 36 C 5.148338 4.404007 5.463580 3.844140 4.625258 37 H 5.146047 3.568933 4.479029 2.724141 3.683117 38 C 5.025999 4.865344 5.954431 4.594224 4.991311 39 H 4.774340 5.315208 6.359094 5.490896 5.098751 40 H 5.930913 5.079339 6.062941 4.353179 5.470428 26 27 28 29 30 26 H 0.000000 27 H 1.806613 0.000000 28 C 2.172503 2.150209 0.000000 29 H 2.432012 2.498272 1.124054 0.000000 30 H 3.089282 2.408081 1.123150 1.807341 0.000000 31 C 2.846093 3.438495 1.474890 2.133837 2.138256 32 C 2.982553 4.181837 2.499386 2.752019 3.419801 33 C 4.046204 4.350072 2.496018 3.296627 2.587915 34 C 4.192320 5.459348 3.775651 4.110544 4.564675 35 H 2.609264 4.042959 2.710800 2.629212 3.780576 36 C 5.009449 5.593023 3.774340 4.491982 3.980119 37 H 4.479559 4.346718 2.706041 3.572120 2.331466 38 C 5.066815 6.061041 4.283416 4.832460 4.798556 39 H 4.703209 6.170484 4.634152 4.832627 5.515360 40 H 5.955752 6.381047 4.633357 5.401830 4.644729 31 32 33 34 35 31 C 0.000000 32 C 1.402590 0.000000 33 C 1.403266 2.418417 0.000000 34 C 2.426945 1.394568 2.790808 0.000000 35 H 2.151030 1.075970 3.395199 2.142571 0.000000 36 C 2.428095 2.792070 1.394275 2.418027 3.868012 37 H 2.152392 3.395637 1.076134 3.866868 4.288332 38 C 2.814461 2.427551 2.426812 1.402148 3.399185 39 H 3.398030 2.141422 3.866787 1.076032 2.459808 40 H 3.400136 3.867985 2.142702 3.394381 4.943922 36 37 38 39 40 36 C 0.000000 37 H 2.141324 0.000000 38 C 1.402740 3.398087 0.000000 39 H 3.395162 4.942814 2.151336 0.000000 40 H 1.075924 2.460339 2.150877 4.287275 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): 0.7057524 0.4785192 0.3310246 Leave Link 202 at Thu May 7 12:29:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:29:26 2009, MaxMem= 157286400 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= 556.499604982 ECS= 6.586112989 EG= 0.701724738 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.787442709 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 651.2272942180 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:29:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:29:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:29:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:29:26 2009, MaxMem= 157286400 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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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= 0.602855192167908E-01 DIIS: error= 2.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.602855192167908E-01 IErMin= 1 ErrMin= 2.08D-02 ErrMax= 2.08D-02 EMaxC= 1.00D-01 BMatC= 2.33D-02 BMatP= 2.33D-02 IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-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=3.37D-03 MaxDP=5.19D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E=-0.284532255908516E-01 Delta-E= -0.088738744808 Rises=F Damp=F DIIS: error= 9.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.284532255908516E-01 IErMin= 2 ErrMin= 9.29D-03 ErrMax= 9.29D-03 EMaxC= 1.00D-01 BMatC= 3.97D-03 BMatP= 2.33D-02 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.29D-02 Coeff-Com: -0.626D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.568D+00 0.157D+01 RMSDP=2.34D-03 MaxDP=3.66D-02 DE=-8.87D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.490051530809978E-01 Delta-E= -0.020551927490 Rises=F Damp=F DIIS: error= 1.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.490051530809978E-01 IErMin= 3 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 9.11D-05 BMatP= 3.97D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.197D+00-0.637D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.194D+00-0.629D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=6.40D-03 DE=-2.06D-02 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.495458020743627E-01 Delta-E= -0.000540648993 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.495458020743627E-01 IErMin= 4 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 9.11D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: -0.819D-01 0.271D+00-0.685D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.818D-01 0.271D+00-0.684D+00 0.149D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=5.74D-04 DE=-5.41D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.495563916612127E-01 Delta-E= -0.000010589587 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.495563916612127E-01 IErMin= 5 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 7.65D-08 BMatP= 1.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.504D-01 0.135D+00-0.448D+00 0.135D+01 Coeff: 0.151D-01-0.504D-01 0.135D+00-0.448D+00 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.23D-04 DE=-1.06D-05 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.495568601119203E-01 Delta-E= -0.000000468451 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.495568601119203E-01 IErMin= 6 ErrMin= 5.73D-06 ErrMax= 5.73D-06 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 7.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.774D-02-0.217D-01 0.918D-01-0.445D+00 0.137D+01 Coeff: -0.232D-02 0.774D-02-0.217D-01 0.918D-01-0.445D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.55D-06 MaxDP=2.43D-05 DE=-4.68D-07 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.495568796681027E-01 Delta-E= -0.000000019556 Rises=F Damp=F DIIS: error= 8.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.495568796681027E-01 IErMin= 7 ErrMin= 8.76D-07 ErrMax= 8.76D-07 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-03-0.978D-03 0.293D-02-0.160D-01 0.967D-01-0.413D+00 Coeff-Com: 0.133D+01 Coeff: 0.293D-03-0.978D-03 0.293D-02-0.160D-01 0.967D-01-0.413D+00 Coeff: 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.99D-07 MaxDP=6.54D-06 DE=-1.96D-08 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.495568804834647E-01 Delta-E= -0.000000000815 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.495568804834647E-01 IErMin= 8 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.519D-05-0.174D-04-0.537D-04 0.211D-02-0.186D-01 0.106D+00 Coeff-Com: -0.580D+00 0.149D+01 Coeff: 0.519D-05-0.174D-04-0.537D-04 0.211D-02-0.186D-01 0.106D+00 Coeff: -0.580D+00 0.149D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=4.02D-06 DE=-8.15D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.495568806421716E-01 Delta-E= -0.000000000159 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.495568806421716E-01 IErMin= 9 ErrMin= 2.20D-07 ErrMax= 2.20D-07 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 1.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04 0.121D-03-0.320D-03 0.959D-03-0.316D-02 0.233D-02 Coeff-Com: 0.945D-01-0.714D+00 0.162D+01 Coeff: -0.361D-04 0.121D-03-0.320D-03 0.959D-03-0.316D-02 0.233D-02 Coeff: 0.945D-01-0.714D+00 0.162D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.65D-06 DE=-1.59D-10 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.495568806875326E-01 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.85D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.495568806875326E-01 IErMin=10 ErrMin= 9.85D-08 ErrMax= 9.85D-08 EMaxC= 1.00D-01 BMatC= 6.96D-13 BMatP= 3.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04-0.382D-04 0.115D-03-0.505D-03 0.261D-02-0.106D-01 Coeff-Com: 0.356D-01 0.230D-01-0.630D+00 0.158D+01 Coeff: 0.112D-04-0.382D-04 0.115D-03-0.505D-03 0.261D-02-0.106D-01 Coeff: 0.356D-01 0.230D-01-0.630D+00 0.158D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.20D-08 MaxDP=1.41D-06 DE=-4.54D-11 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.495568806954907E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.495568806954907E-01 IErMin=11 ErrMin= 2.75D-08 ErrMax= 2.75D-08 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 6.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-05-0.651D-05 0.151D-04-0.143D-04-0.448D-04 0.203D-03 Coeff-Com: -0.161D-02 0.300D-01-0.273D-01-0.336D+00 0.133D+01 Coeff: 0.195D-05-0.651D-05 0.151D-04-0.143D-04-0.448D-04 0.203D-03 Coeff: -0.161D-02 0.300D-01-0.273D-01-0.336D+00 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.46D-08 MaxDP=4.15D-07 DE=-7.96D-12 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E=-0.495568806981055E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 6.48D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin=-0.495568806981055E-01 IErMin=12 ErrMin= 6.48D-09 ErrMax= 6.48D-09 EMaxC= 1.00D-01 BMatC= 9.20D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-06 0.934D-06-0.294D-05 0.146D-04-0.905D-04 0.420D-03 Coeff-Com: -0.186D-02 0.262D-02 0.771D-02-0.104D-01-0.238D+00 0.124D+01 Coeff: -0.270D-06 0.934D-06-0.294D-05 0.146D-04-0.905D-04 0.420D-03 Coeff: -0.186D-02 0.262D-02 0.771D-02-0.104D-01-0.238D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=8.83D-08 DE=-2.61D-12 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=5.73D-09 MaxDP=8.83D-08 DE=-2.61D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.495568806981E-01 A.U. after 13 cycles Convg = 0.5734D-08 -V/T = 0.9997 KE=-1.436718347275D+02 PE=-1.099396950831D+03 EE= 5.917919344595D+02 Leave Link 502 at Thu May 7 12:29:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:29:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:29:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:29:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.01024685D-02 1.06354094D-02-3.06021117D-02 Cartesian Forces: Max 0.016892451 RMS 0.005178762 Leave Link 716 at Thu May 7 12:29:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:29:27 2009, MaxMem= 157286400 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 203.1953385967 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:29:27 2009, MaxMem= 157286400 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 5.400D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:29:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:29:28 2009, MaxMem= 157286400 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= -231.084847233735 Leave Link 401 at Thu May 7 12:29:28 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:29:32 2009, MaxMem= 157286400 cpu: 3.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.002784 CU -0.000979 UV -0.002571 TOTAL -230.771434 ITN= 1 MaxIt= 64 E= -230.7651003935 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7732086358 DE=-8.11D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7745865107 DE=-1.38D-03 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748822270 DE=-2.96D-04 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7749573757 DE=-7.51D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7749762859 DE=-1.89D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7749816645 DE=-5.38D-06 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7749834444 DE=-1.78D-06 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7749841043 DE=-6.60D-07 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7749843799 DE=-2.76D-07 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7749845091 DE=-1.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7749845759 DE=-6.68D-08 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7749846129 DE=-3.70D-08 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7749846343 DE=-2.14D-08 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7749846470 DE=-1.27D-08 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7749846546 DE=-7.64D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7749846593 ( 1) 0.9384674 ( 3)-0.1531905 ( 69)-0.1483651 ( 28) 0.1385109 ( 24)-0.1157403 ( 21)-0.1115267 ( 64)-0.1112365 ( 101)-0.0420236 ( 29)-0.0415917 ( 60)-0.0390621 ( 110) 0.0336638 ( 31)-0.0335244 ( 11)-0.0332494 ( 26) 0.0331673 ( 40)-0.0329131 ( 14)-0.0328155 ( 78)-0.0318278 ( 105) 0.0262560 ( 154)-0.0258200 ( 98) 0.0142772 ( 171) 0.0141456 ( 57)-0.0135445 ( 74)-0.0133667 ( 150)-0.0123366 ( 32) 0.0111297 ( 112) 0.0109325 ( 93)-0.0109242 ( 126) 0.0107574 ( 157) 0.0103163 ( 116) 0.0101349 ( 153) 0.0097801 ( 135) 0.0092787 ( 158) 0.0089445 ( 114) 0.0075459 ( 67) 0.0074675 ( 55) 0.0072702 ( 66)-0.0071957 ( 146) 0.0071057 ( 122)-0.0069966 ( 84)-0.0062423 ( 51) 0.0061997 ( 61)-0.0057811 ( 139)-0.0057567 ( 175)-0.0048527 ( 108) 0.0042368 ( 119) 0.0039123 ( 133) 0.0018025 ( 162) 0.0017854 ( 70)-0.0004206 ( 113)-0.0004028 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195889D+01 2 0.465513D-06 0.189847D+01 3 0.312025D-07 0.512099D-07 0.189550D+01 4 -0.205568D-07 0.136642D-05 0.266363D-07 0.105891D+00 5 0.398433D-07 0.579723D-07 -0.337179D-07 -0.404068D-07 0.384354D-01 6 -0.388557D-07 -0.611431D-07 0.394606D-06 0.522434D-07 0.607880D-06 6 6 0.102813D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:30:09 2009, MaxMem= 157286400 cpu: 37.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:30:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432954 TIMES. Leave Link 702 at Thu May 7 12:30:12 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876484 KCalc= 0 KAssym= 608375 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:30:20 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.06269053D-02 1.70334625D-02-4.82806724D-02 Cartesian Forces: Max 0.012684855 RMS 0.002525082 Leave Link 716 at Thu May 7 12:30:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:30:20 2009, MaxMem= 157286400 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= 85.923465488 ECS= 2.332141872 EG= 0.202946935 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.458554295 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 119.7429761296 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:30:21 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:30:21 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:30:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:30:21 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.522390088119096E-01 DIIS: error= 8.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.522390088119096E-01 IErMin= 1 ErrMin= 8.42D-03 ErrMax= 8.42D-03 EMaxC= 1.00D-01 BMatC= 2.18D-03 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.16D-01 WtEn= 8.42D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.50D-03 MaxDP=1.61D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.422280520634217E-01 Delta-E= -0.010010956748 Rises=F Damp=F DIIS: error= 3.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.422280520634217E-01 IErMin= 2 ErrMin= 3.87D-03 ErrMax= 3.87D-03 EMaxC= 1.00D-01 BMatC= 4.79D-04 BMatP= 2.18D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.87D-02 Coeff-Com: -0.795D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.764D+00 0.176D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.08D-03 MaxDP=1.33D-02 DE=-1.00D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.390682651659802E-01 Delta-E= -0.003159786897 Rises=F Damp=F DIIS: error= 3.73D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.390682651659802E-01 IErMin= 3 ErrMin= 3.73D-04 ErrMax= 3.73D-04 EMaxC= 1.00D-01 BMatC= 9.56D-06 BMatP= 4.79D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.73D-03 Coeff-Com: 0.267D+00-0.706D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D+00-0.704D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.74D-04 MaxDP=2.14D-03 DE=-3.16D-03 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.390044568444381E-01 Delta-E= -0.000063808322 Rises=F Damp=F DIIS: error= 4.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.390044568444381E-01 IErMin= 4 ErrMin= 4.56D-05 ErrMax= 4.56D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 9.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-01 0.261D+00-0.584D+00 0.142D+01 Coeff: -0.974D-01 0.261D+00-0.584D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=2.15D-04 DE=-6.38D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.390033789072959E-01 Delta-E= -0.000001077937 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.390033789072959E-01 IErMin= 5 ErrMin= 9.92D-06 ErrMax= 9.92D-06 EMaxC= 1.00D-01 BMatC= 8.62D-09 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-01-0.644D-01 0.145D+00-0.472D+00 0.137D+01 Coeff: 0.241D-01-0.644D-01 0.145D+00-0.472D+00 0.137D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=5.14D-05 DE=-1.08D-06 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.390033306304645E-01 Delta-E= -0.000000048277 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.390033306304645E-01 IErMin= 6 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 8.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.994D-02-0.229D-01 0.892D-01-0.394D+00 0.132D+01 Coeff: -0.372D-02 0.994D-02-0.229D-01 0.892D-01-0.394D+00 0.132D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.01D-05 DE=-4.83D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.390033286692955E-01 Delta-E= -0.000000001961 Rises=F Damp=F DIIS: error= 5.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.390033286692955E-01 IErMin= 7 ErrMin= 5.65D-07 ErrMax= 5.65D-07 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04 0.405D-04 0.145D-03-0.608D-02 0.651D-01-0.457D+00 Coeff-Com: 0.140D+01 Coeff: -0.171D-04 0.405D-04 0.145D-03-0.608D-02 0.651D-01-0.457D+00 Coeff: 0.140D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.04D-07 MaxDP=3.92D-06 DE=-1.96D-09 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.390033285386124E-01 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.390033285386124E-01 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.551D-03 0.115D-02-0.122D-02-0.137D-01 0.161D+00 Coeff-Com: -0.675D+00 0.153D+01 Coeff: 0.207D-03-0.551D-03 0.115D-02-0.122D-02-0.137D-01 0.161D+00 Coeff: -0.675D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=9.59D-07 DE=-1.31D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.390033285297449E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.390033285297449E-01 IErMin= 9 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 7.60D-14 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-03 0.268D-03-0.570D-03 0.902D-03 0.339D-02-0.551D-01 Coeff-Com: 0.254D+00-0.727D+00 0.152D+01 Coeff: -0.100D-03 0.268D-03-0.570D-03 0.902D-03 0.339D-02-0.551D-01 Coeff: 0.254D+00-0.727D+00 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=2.55D-07 DE=-8.87D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.390033285289633E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.390033285289633E-01 IErMin=10 ErrMin= 1.32D-08 ErrMax= 1.32D-08 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 7.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-04-0.817D-04 0.176D-03-0.320D-03-0.495D-03 0.128D-01 Coeff-Com: -0.649D-01 0.229D+00-0.821D+00 0.165D+01 Coeff: 0.306D-04-0.817D-04 0.176D-03-0.320D-03-0.495D-03 0.128D-01 Coeff: -0.649D-01 0.229D+00-0.821D+00 0.165D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=1.46D-07 DE=-7.82D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.390033285287785E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.17D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.390033285287785E-01 IErMin=11 ErrMin= 6.17D-09 ErrMax= 6.17D-09 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 1.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.777D-05 0.207D-04-0.457D-04 0.922D-04-0.352D-04-0.184D-02 Coeff-Com: 0.115D-01-0.601D-01 0.355D+00-0.119D+01 0.189D+01 Coeff: -0.777D-05 0.207D-04-0.457D-04 0.922D-04-0.352D-04-0.184D-02 Coeff: 0.115D-01-0.601D-01 0.355D+00-0.119D+01 0.189D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=8.88D-08 DE=-1.85D-13 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 3: E= 0.390033285286506E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.67D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.390033285286506E-01 IErMin=12 ErrMin= 1.67D-09 ErrMax= 1.67D-09 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 2.14D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-06 0.429D-06-0.400D-06 0.117D-05 0.310D-04-0.360D-03 Coeff-Com: 0.115D-02 0.452D-02-0.850D-01 0.423D+00-0.987D+00 0.164D+01 Coeff: -0.161D-06 0.429D-06-0.400D-06 0.117D-05 0.310D-04-0.360D-03 Coeff: 0.115D-02 0.452D-02-0.850D-01 0.423D+00-0.987D+00 0.164D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=2.60D-08 DE=-1.28D-13 OVMax= 0.00D+00 Cycle 13 Pass 2 IDiag 1: RMSDP=4.04D-09 MaxDP=2.60D-08 DE=-1.28D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.390033285287E-01 A.U. after 13 cycles Convg = 0.4036D-08 -V/T = 1.0008 KE=-4.958710004064D+01 PE=-1.689972013372D+02 EE= 9.888032857680D+01 Leave Link 502 at Thu May 7 12:30:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:30:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:30:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:30:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.57748190D-02 1.97089394D-02-5.52113771D-02 Cartesian Forces: Max 0.027612259 RMS 0.007091502 Leave Link 716 at Thu May 7 12:30:22 2009, MaxMem= 157286400 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: 0.039003328529 ONIOM: gridpoint 2 method: high system: model energy: -230.774984659256 ONIOM: gridpoint 3 method: low system: real energy: -0.049556880698 ONIOM: extrapolated energy = -230.863544868482 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.49545548D-02 7.95993253D-03-2.36714070D-02 ONIOM: Dipole moment (Debye): X= 0.0380 Y= 0.0202 Z= -0.0602 Tot= 0.0740 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:30:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.49545548D-02 7.95993253D-03-2.36714070D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572047 0.000982132 0.000041915 2 1 -0.000492683 -0.000518519 0.000028371 3 1 -0.000028333 0.000161829 0.000021019 4 6 0.001345882 -0.001030187 -0.000617869 5 1 -0.000006258 -0.000013046 -0.000316295 6 1 0.000337907 0.000028292 0.000091783 7 6 -0.000998359 0.000757921 -0.000209005 8 1 0.000238656 0.000151276 -0.000799278 9 1 0.000286511 0.000119022 0.000298332 10 6 0.001616764 -0.001036797 0.000548643 11 1 0.000640563 0.000127826 -0.000760770 12 1 0.000161552 0.000046316 0.000097309 13 6 -0.001296784 0.000071219 0.000329162 14 1 -0.000213456 0.000386297 -0.000292652 15 1 -0.000310431 0.000635231 0.000260740 16 6 -0.001490271 -0.000214987 -0.000848794 17 1 -0.000072481 -0.000189582 -0.000285405 18 1 -0.000081421 0.000153154 0.000448193 19 6 -0.000831746 -0.000163338 0.002283022 20 1 -0.000044672 -0.000687643 -0.000987566 21 1 0.000152934 -0.000421035 0.000043987 22 6 0.001985044 0.001853541 0.000098685 23 1 -0.000531813 0.000214293 0.000543225 24 1 0.000571580 -0.000338420 -0.000455893 25 6 -0.001827788 0.000273036 -0.000677322 26 1 -0.000411420 -0.000663916 0.000535479 27 1 0.000089351 -0.000046128 -0.000023060 28 6 -0.000032758 -0.000977498 -0.001426286 29 1 0.000100599 -0.000086788 0.000222660 30 1 -0.000066234 0.000382784 0.000226624 31 6 0.000641813 0.000857141 0.000200465 32 6 0.000324703 -0.000248505 -0.000037473 33 6 0.000264217 0.000077684 -0.000132161 34 6 -0.000077149 -0.000388898 0.000111758 35 1 0.000188942 0.000219497 -0.000063474 36 6 0.000004637 -0.000057499 0.000551990 37 1 0.000009178 -0.000043348 -0.000059291 38 6 -0.000747506 -0.000330421 0.001050110 39 1 0.000032801 -0.000042728 0.000071823 40 1 -0.000004116 0.000000789 -0.000112703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283022 RMS 0.000625454 Leave Link 716 at Thu May 7 12:30:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003160266 RMS 0.000442569 Search for a local minimum. Step number 28 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44257D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00156 0.00259 0.00308 0.00474 Eigenvalues --- 0.00630 0.01047 0.01102 0.01591 0.01712 Eigenvalues --- 0.01842 0.01882 0.01956 0.02140 0.02259 Eigenvalues --- 0.02356 0.02436 0.02694 0.03019 0.03429 Eigenvalues --- 0.03589 0.03610 0.03977 0.04245 0.04577 Eigenvalues --- 0.04706 0.04739 0.04810 0.04827 0.04890 Eigenvalues --- 0.05013 0.05065 0.05329 0.05539 0.05968 Eigenvalues --- 0.06327 0.06926 0.07031 0.08015 0.08093 Eigenvalues --- 0.08202 0.08317 0.08431 0.08518 0.08650 Eigenvalues --- 0.08986 0.09201 0.09377 0.09812 0.10256 Eigenvalues --- 0.11983 0.12155 0.12238 0.12398 0.12673 Eigenvalues --- 0.12753 0.13361 0.14170 0.15952 0.16000 Eigenvalues --- 0.16024 0.16078 0.16301 0.18901 0.20427 Eigenvalues --- 0.21200 0.21990 0.22291 0.22830 0.23147 Eigenvalues --- 0.24348 0.24527 0.25525 0.27251 0.28182 Eigenvalues --- 0.28509 0.28913 0.29144 0.30402 0.32124 Eigenvalues --- 0.34604 0.36271 0.36405 0.36819 0.36987 Eigenvalues --- 0.37072 0.37139 0.37169 0.37211 0.37226 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37232 Eigenvalues --- 0.37234 0.37240 0.37265 0.37281 0.37311 Eigenvalues --- 0.37403 0.37491 0.37641 0.38918 0.39543 Eigenvalues --- 0.40234 0.41990 0.44846 0.45125 0.47212 Eigenvalues --- 0.48848 0.50450 0.55884 0.593811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.78853948D-04 EMin= 1.02572032D-03 Quartic linear search produced a step of -0.01298. Iteration 1 RMS(Cart)= 0.03119569 RMS(Int)= 0.00049821 Iteration 2 RMS(Cart)= 0.00073760 RMS(Int)= 0.00004871 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12250 0.00052 0.00001 0.00216 0.00217 2.12467 R2 2.12396 0.00007 0.00001 0.00072 0.00073 2.12468 R3 2.87815 0.00069 0.00000 0.00022 0.00023 2.87838 R4 2.78620 0.00009 -0.00001 -0.00182 -0.00182 2.78437 R5 2.11992 -0.00010 0.00001 0.00071 0.00071 2.12063 R6 2.12045 -0.00032 0.00000 0.00099 0.00100 2.12144 R7 2.87537 -0.00102 -0.00001 -0.00582 -0.00586 2.86951 R8 2.12284 -0.00028 0.00001 -0.00084 -0.00083 2.12201 R9 2.11899 -0.00034 0.00000 0.00158 0.00159 2.12058 R10 2.86580 -0.00055 0.00000 -0.00799 -0.00797 2.85783 R11 2.12814 -0.00072 -0.00001 0.00024 0.00022 2.12836 R12 2.11889 -0.00005 0.00001 0.00039 0.00040 2.11929 R13 2.87235 -0.00316 -0.00002 -0.00503 -0.00507 2.86728 R14 2.11805 0.00039 0.00002 -0.00033 -0.00031 2.11775 R15 2.12220 -0.00069 0.00000 -0.00041 -0.00041 2.12179 R16 2.87268 -0.00085 0.00000 0.00008 0.00009 2.87277 R17 2.11898 0.00006 0.00000 0.00158 0.00158 2.12056 R18 2.11882 0.00031 0.00001 0.00135 0.00137 2.12019 R19 2.86235 0.00105 -0.00002 0.00323 0.00320 2.86555 R20 2.12568 0.00013 0.00001 0.00089 0.00090 2.12658 R21 2.11820 0.00038 0.00000 0.00294 0.00293 2.12113 R22 2.86308 0.00060 -0.00001 0.00597 0.00598 2.86906 R23 2.12192 -0.00049 0.00001 -0.00002 -0.00001 2.12191 R24 2.12325 -0.00072 0.00000 -0.00144 -0.00143 2.12182 R25 2.86922 0.00002 -0.00001 0.00484 0.00482 2.87404 R26 2.11898 0.00036 0.00001 0.00314 0.00315 2.12213 R27 2.12073 0.00005 0.00001 0.00220 0.00221 2.12293 R28 2.88176 -0.00116 0.00000 -0.00293 -0.00290 2.87885 R29 2.12415 0.00023 0.00001 0.00272 0.00273 2.12689 R30 2.12245 0.00045 0.00000 0.00274 0.00274 2.12519 R31 2.78714 -0.00146 -0.00002 -0.00200 -0.00201 2.78512 R32 2.65051 0.00007 0.00000 -0.00016 -0.00016 2.65035 R33 2.65179 -0.00044 0.00000 -0.00041 -0.00042 2.65137 R34 2.63535 0.00004 -0.00002 0.00031 0.00034 2.63569 R35 2.03329 -0.00006 0.00000 -0.00003 -0.00003 2.03326 R36 2.63480 -0.00028 0.00001 -0.00015 -0.00018 2.63462 R37 2.03360 -0.00006 0.00000 -0.00003 -0.00003 2.03357 R38 2.64968 0.00028 -0.00001 0.00053 0.00057 2.65025 R39 2.03341 0.00000 0.00000 0.00014 0.00014 2.03354 R40 2.65080 0.00018 0.00000 0.00118 0.00115 2.65195 R41 2.03320 0.00002 0.00000 -0.00002 -0.00002 2.03318 A1 1.87011 -0.00014 -0.00002 -0.00360 -0.00364 1.86647 A2 1.89759 0.00013 0.00001 0.00156 0.00160 1.89920 A3 1.92080 0.00026 -0.00001 0.00162 0.00163 1.92242 A4 1.89857 0.00005 -0.00001 -0.00511 -0.00508 1.89349 A5 1.91595 -0.00005 -0.00002 0.00029 0.00033 1.91628 A6 1.95852 -0.00024 0.00005 0.00479 0.00469 1.96321 A7 1.90367 -0.00063 -0.00002 -0.00127 -0.00123 1.90243 A8 1.88684 -0.00018 0.00001 -0.00419 -0.00414 1.88271 A9 1.96697 0.00172 0.00004 0.01594 0.01583 1.98280 A10 1.87174 0.00023 -0.00004 -0.00111 -0.00120 1.87054 A11 1.92022 -0.00057 0.00000 -0.00693 -0.00692 1.91330 A12 1.91171 -0.00063 0.00001 -0.00317 -0.00312 1.90859 A13 1.90508 0.00050 0.00007 0.00662 0.00665 1.91173 A14 1.91332 0.00014 0.00000 -0.00023 -0.00021 1.91311 A15 1.95102 -0.00026 0.00000 -0.00136 -0.00137 1.94965 A16 1.87404 -0.00023 -0.00004 -0.00252 -0.00255 1.87149 A17 1.90836 -0.00030 -0.00002 0.00301 0.00297 1.91133 A18 1.91040 0.00015 -0.00002 -0.00552 -0.00554 1.90487 A19 1.88656 0.00077 0.00001 0.01038 0.01041 1.89697 A20 1.91015 0.00038 -0.00006 -0.00014 -0.00017 1.90999 A21 1.97171 -0.00100 -0.00002 -0.00238 -0.00249 1.96922 A22 1.86804 -0.00018 -0.00002 -0.00388 -0.00392 1.86412 A23 1.91379 -0.00030 0.00010 -0.00558 -0.00549 1.90830 A24 1.91062 0.00037 -0.00001 0.00156 0.00161 1.91223 A25 1.90871 0.00035 -0.00005 0.00054 0.00054 1.90925 A26 1.92469 -0.00008 -0.00001 -0.00467 -0.00473 1.91996 A27 1.95414 -0.00100 0.00009 -0.00032 -0.00023 1.95391 A28 1.86266 -0.00002 -0.00004 0.00460 0.00456 1.86722 A29 1.90617 0.00042 -0.00007 0.00136 0.00130 1.90747 A30 1.90513 0.00038 0.00008 -0.00123 -0.00117 1.90396 A31 1.91249 -0.00062 0.00001 -0.00916 -0.00912 1.90337 A32 1.90822 0.00008 0.00004 0.00316 0.00330 1.91152 A33 1.93985 0.00086 0.00014 0.01013 0.01007 1.94992 A34 1.86474 0.00026 -0.00003 0.00240 0.00234 1.86708 A35 1.90944 0.00018 -0.00005 -0.00179 -0.00170 1.90774 A36 1.92755 -0.00079 -0.00011 -0.00516 -0.00530 1.92225 A37 1.91008 -0.00048 -0.00005 0.00367 0.00352 1.91360 A38 1.90810 0.00066 0.00002 -0.00032 -0.00032 1.90778 A39 1.97114 -0.00085 -0.00010 -0.00638 -0.00636 1.96478 A40 1.87264 -0.00041 0.00001 -0.00841 -0.00836 1.86428 A41 1.88506 0.00124 0.00010 0.01566 0.01577 1.90083 A42 1.91416 -0.00014 0.00002 -0.00423 -0.00431 1.90985 A43 1.89733 0.00053 0.00000 0.00696 0.00696 1.90429 A44 1.91141 0.00017 0.00000 -0.00570 -0.00559 1.90581 A45 1.96230 -0.00090 0.00009 -0.00244 -0.00254 1.95975 A46 1.87526 -0.00035 -0.00005 -0.00260 -0.00267 1.87259 A47 1.90711 0.00031 -0.00003 0.00331 0.00338 1.91049 A48 1.90840 0.00026 -0.00001 0.00049 0.00046 1.90886 A49 1.90741 0.00061 0.00003 0.00007 0.00009 1.90750 A50 1.90543 -0.00040 -0.00004 -0.00008 -0.00006 1.90537 A51 1.98656 0.00051 0.00001 0.01176 0.01167 1.99823 A52 1.87218 0.00008 0.00002 -0.00530 -0.00531 1.86687 A53 1.90969 -0.00074 -0.00002 -0.00765 -0.00761 1.90208 A54 1.87906 -0.00010 0.00000 0.00026 0.00019 1.87925 A55 1.89093 0.00014 -0.00002 -0.00023 -0.00027 1.89067 A56 1.89728 0.00000 0.00004 0.00151 0.00153 1.89882 A57 1.96963 -0.00024 -0.00005 0.00496 0.00496 1.97458 A58 1.86887 -0.00006 0.00000 -0.00374 -0.00374 1.86512 A59 1.91359 0.00001 -0.00001 -0.00269 -0.00265 1.91094 A60 1.92058 0.00015 0.00005 -0.00024 -0.00028 1.92030 A61 2.10439 -0.00070 -0.00007 -0.00099 -0.00091 2.10348 A62 2.09886 0.00027 0.00006 0.00054 0.00041 2.09927 A63 2.07808 0.00043 0.00001 0.00113 0.00113 2.07921 A64 2.10089 -0.00004 0.00000 0.00047 0.00045 2.10134 A65 2.09165 -0.00019 -0.00001 -0.00137 -0.00137 2.09027 A66 2.08962 0.00022 0.00001 0.00080 0.00082 2.09043 A67 2.10207 -0.00028 -0.00001 -0.00122 -0.00119 2.10088 A68 2.09266 0.00014 0.00001 0.00063 0.00062 2.09328 A69 2.08778 0.00014 0.00001 0.00064 0.00062 2.08840 A70 2.10232 -0.00039 0.00000 -0.00122 -0.00120 2.10112 A71 2.08765 0.00011 0.00000 0.00061 0.00060 2.08824 A72 2.09272 0.00027 0.00000 0.00057 0.00056 2.09328 A73 2.10088 0.00012 0.00000 0.00057 0.00057 2.10145 A74 2.09033 0.00000 0.00000 0.00043 0.00041 2.09074 A75 2.09124 -0.00013 0.00000 -0.00122 -0.00123 2.09000 A76 2.10159 0.00039 -0.00003 -0.00032 -0.00034 2.10124 A77 2.10199 -0.00055 0.00002 -0.00064 -0.00074 2.10125 A78 2.07870 0.00014 0.00001 0.00027 0.00025 2.07895 D1 2.98131 -0.00014 -0.00062 -0.02027 -0.02087 2.96044 D2 0.95153 0.00002 -0.00056 -0.01597 -0.01654 0.93499 D3 -1.16388 -0.00016 -0.00061 -0.01925 -0.01985 -1.18373 D4 0.95034 -0.00007 -0.00059 -0.01405 -0.01465 0.93569 D5 -1.07944 0.00009 -0.00054 -0.00975 -0.01032 -1.08976 D6 3.08833 -0.00009 -0.00058 -0.01303 -0.01363 3.07470 D7 -1.17305 0.00012 -0.00059 -0.01401 -0.01460 -1.18764 D8 3.08036 0.00027 -0.00054 -0.00972 -0.01027 3.07009 D9 0.96495 0.00010 -0.00058 -0.01299 -0.01358 0.95137 D10 0.13759 0.00045 -0.00013 0.04200 0.04186 0.17945 D11 -3.05004 0.00003 -0.00020 0.02427 0.02405 -3.02600 D12 2.19181 0.00041 -0.00017 0.03874 0.03859 2.23039 D13 -0.99582 -0.00001 -0.00024 0.02101 0.02077 -0.97505 D14 -1.97796 0.00027 -0.00017 0.03565 0.03549 -1.94248 D15 1.11759 -0.00015 -0.00023 0.01792 0.01767 1.13526 D16 0.31504 0.00032 -0.00098 0.05603 0.05506 0.37011 D17 2.36323 0.00042 -0.00098 0.05670 0.05573 2.41896 D18 -1.79836 0.00053 -0.00101 0.04866 0.04769 -1.75067 D19 2.44372 0.00029 -0.00098 0.06041 0.05940 2.50311 D20 -1.79129 0.00039 -0.00098 0.06108 0.06006 -1.73122 D21 0.33031 0.00050 -0.00100 0.05304 0.05203 0.38234 D22 -1.78615 -0.00015 -0.00103 0.05307 0.05205 -1.73410 D23 0.26204 -0.00005 -0.00103 0.05374 0.05272 0.31476 D24 2.38363 0.00006 -0.00105 0.04570 0.04468 2.42832 D25 0.85674 0.00030 -0.00061 0.03523 0.03459 0.89133 D26 -1.17198 -0.00012 -0.00056 0.03416 0.03355 -1.13843 D27 2.97761 -0.00018 -0.00049 0.03389 0.03331 3.01091 D28 -1.25476 0.00004 -0.00069 0.02576 0.02509 -1.22968 D29 2.99970 -0.00037 -0.00064 0.02469 0.02405 3.02375 D30 0.86610 -0.00044 -0.00057 0.02442 0.02380 0.88991 D31 2.98002 0.00041 -0.00062 0.03025 0.02965 3.00967 D32 0.95130 -0.00001 -0.00057 0.02918 0.02861 0.97991 D33 -1.18230 -0.00007 -0.00050 0.02891 0.02837 -1.15393 D34 1.64360 0.00002 0.00191 -0.03025 -0.02832 1.61528 D35 -0.39951 -0.00012 0.00200 -0.03344 -0.03142 -0.43093 D36 -2.52443 0.00014 0.00185 -0.02837 -0.02646 -2.55089 D37 -2.53416 0.00013 0.00198 -0.02254 -0.02058 -2.55475 D38 1.70591 -0.00001 0.00207 -0.02573 -0.02368 1.68223 D39 -0.41901 0.00024 0.00192 -0.02066 -0.01872 -0.43773 D40 -0.48973 -0.00005 0.00201 -0.02957 -0.02756 -0.51730 D41 -2.53285 -0.00019 0.00210 -0.03276 -0.03066 -2.56351 D42 1.62542 0.00007 0.00195 -0.02769 -0.02570 1.59972 D43 -2.72415 -0.00026 0.00167 -0.04179 -0.04021 -2.76436 D44 -0.68584 -0.00026 0.00167 -0.04233 -0.04073 -0.72658 D45 1.44653 -0.00063 0.00164 -0.04002 -0.03847 1.40806 D46 -0.60754 -0.00019 0.00163 -0.04039 -0.03879 -0.64633 D47 1.43077 -0.00019 0.00162 -0.04093 -0.03931 1.39146 D48 -2.72004 -0.00055 0.00159 -0.03862 -0.03705 -2.75709 D49 1.42293 0.00025 0.00158 -0.03480 -0.03325 1.38967 D50 -2.82195 0.00024 0.00157 -0.03534 -0.03377 -2.85573 D51 -0.68958 -0.00012 0.00154 -0.03303 -0.03151 -0.72109 D52 -0.55289 0.00021 -0.00148 0.01977 0.01827 -0.53462 D53 1.49349 -0.00019 -0.00149 0.01155 0.01002 1.50351 D54 -2.65343 -0.00047 -0.00151 0.00152 -0.00003 -2.65346 D55 -2.66719 0.00031 -0.00155 0.02589 0.02434 -2.64284 D56 -0.62081 -0.00008 -0.00155 0.01766 0.01609 -0.60472 D57 1.51546 -0.00037 -0.00158 0.00764 0.00605 1.52150 D58 1.56823 0.00035 -0.00143 0.02708 0.02562 1.59385 D59 -2.66858 -0.00004 -0.00143 0.01886 0.01737 -2.65121 D60 -0.53231 -0.00033 -0.00145 0.00883 0.00732 -0.52499 D61 -1.09976 -0.00028 -0.00158 -0.02601 -0.02765 -1.12742 D62 0.94433 -0.00030 -0.00163 -0.02836 -0.03005 0.91428 D63 3.06958 -0.00045 -0.00159 -0.03339 -0.03507 3.03451 D64 3.06863 0.00001 -0.00152 -0.03740 -0.03896 3.02967 D65 -1.17046 -0.00001 -0.00158 -0.03975 -0.04136 -1.21182 D66 0.95480 -0.00016 -0.00153 -0.04478 -0.04638 0.90842 D67 1.03311 -0.00012 -0.00160 -0.03388 -0.03548 0.99763 D68 3.07720 -0.00014 -0.00166 -0.03623 -0.03788 3.03932 D69 -1.08073 -0.00029 -0.00161 -0.04126 -0.04289 -1.12362 D70 0.47297 -0.00008 0.00025 0.02492 0.02512 0.49809 D71 2.51573 0.00014 0.00027 0.01854 0.01876 2.53449 D72 -1.66768 0.00007 0.00025 0.02658 0.02675 -1.64092 D73 -1.63526 -0.00037 0.00022 0.01543 0.01564 -1.61961 D74 0.40751 -0.00015 0.00024 0.00905 0.00928 0.41679 D75 2.50728 -0.00022 0.00022 0.01709 0.01728 2.52456 D76 2.59994 -0.00028 0.00031 0.01638 0.01665 2.61658 D77 -1.64049 -0.00006 0.00032 0.01000 0.01028 -1.63020 D78 0.45929 -0.00013 0.00030 0.01804 0.01828 0.47757 D79 3.03463 0.00038 0.00078 0.00848 0.00919 3.04382 D80 -1.22337 0.00038 0.00079 0.00473 0.00544 -1.21794 D81 0.91231 0.00042 0.00084 0.00882 0.00951 0.92182 D82 0.89523 -0.00021 0.00075 0.00588 0.00664 0.90187 D83 2.92042 -0.00021 0.00075 0.00213 0.00289 2.92330 D84 -1.22709 -0.00017 0.00081 0.00622 0.00696 -1.22013 D85 -1.13401 0.00014 0.00074 0.01607 0.01679 -1.11722 D86 0.89118 0.00014 0.00075 0.01232 0.01304 0.90422 D87 3.02686 0.00017 0.00080 0.01641 0.01711 3.04397 D88 1.20994 0.00015 -0.00012 -0.02523 -0.02535 1.18460 D89 -1.86561 0.00013 -0.00009 -0.03746 -0.03753 -1.90315 D90 -0.89952 0.00012 -0.00005 -0.02635 -0.02644 -0.92596 D91 2.30811 0.00010 -0.00002 -0.03859 -0.03863 2.26948 D92 -2.95068 0.00010 -0.00007 -0.02005 -0.02015 -2.97083 D93 0.25695 0.00007 -0.00004 -0.03229 -0.03234 0.22461 D94 -3.00651 0.00001 -0.00005 -0.01279 -0.01280 -3.01931 D95 0.08624 -0.00008 -0.00003 -0.01528 -0.01529 0.07095 D96 0.06983 0.00002 -0.00008 -0.00072 -0.00078 0.06905 D97 -3.12061 -0.00006 -0.00006 -0.00320 -0.00327 -3.12387 D98 3.01703 -0.00012 0.00002 0.01466 0.01467 3.03169 D99 -0.08498 0.00002 0.00002 0.01311 0.01313 -0.07185 D100 -0.05952 -0.00010 0.00006 0.00268 0.00273 -0.05680 D101 3.12166 0.00004 0.00006 0.00114 0.00119 3.12285 D102 -0.01319 0.00019 0.00005 -0.00045 -0.00041 -0.01361 D103 3.09437 -0.00016 0.00001 -0.00190 -0.00191 3.09246 D104 -3.10600 0.00029 0.00003 0.00209 0.00213 -3.10387 D105 0.00157 -0.00006 -0.00001 0.00065 0.00064 0.00220 D106 -0.00754 -0.00001 0.00000 -0.00341 -0.00341 -0.01094 D107 -3.10774 0.00027 0.00002 0.00295 0.00299 -3.10475 D108 3.09458 -0.00015 0.00000 -0.00186 -0.00187 3.09271 D109 -0.00562 0.00013 0.00002 0.00449 0.00452 -0.00110 D110 3.04220 -0.00071 -0.00005 -0.01770 -0.01780 3.02440 D111 -0.05397 -0.00028 0.00001 -0.00018 -0.00018 -0.05415 D112 -0.06527 -0.00036 -0.00001 -0.01626 -0.01630 -0.08157 D113 3.12175 0.00007 0.00005 0.00126 0.00132 3.12306 D114 -3.03188 0.00061 0.00003 0.01966 0.01973 -3.01215 D115 0.06427 0.00021 -0.00004 0.00215 0.00213 0.06640 D116 0.06830 0.00033 0.00001 0.01335 0.01338 0.08168 D117 -3.11873 -0.00007 -0.00006 -0.00417 -0.00423 -3.12296 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.199783 0.001800 NO RMS Displacement 0.031191 0.001200 NO Predicted change in Energy=-2.611682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:30:23 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.408479 1.548882 1.751575 2 1 0 -0.506824 0.476372 1.428833 3 1 0 -1.377422 1.832226 2.246544 4 6 0 -0.225158 2.419177 0.515031 5 1 0 -0.317054 3.497855 0.810525 6 1 0 -1.068581 2.196007 -0.191443 7 6 0 1.098428 2.195877 -0.194927 8 1 0 1.510478 1.189940 0.086591 9 1 0 0.933977 2.188881 -1.304952 10 6 0 2.106352 3.269173 0.150275 11 1 0 2.162210 3.364725 1.271104 12 1 0 1.748607 4.257046 -0.241951 13 6 0 3.490127 2.975621 -0.398533 14 1 0 3.601892 3.458399 -1.403680 15 1 0 3.616890 1.870279 -0.549676 16 6 0 4.586749 3.480032 0.525595 17 1 0 5.532930 3.607470 -0.064088 18 1 0 4.307991 4.492520 0.920495 19 6 0 4.837124 2.522424 1.674383 20 1 0 3.882149 1.987707 1.936087 21 1 0 5.570529 1.737131 1.349822 22 6 0 5.363771 3.223868 2.913609 23 1 0 6.373810 3.659520 2.688095 24 1 0 4.682155 4.077830 3.172195 25 6 0 5.471292 2.285513 4.105662 26 1 0 5.649199 1.239024 3.739199 27 1 0 6.365202 2.573305 4.722224 28 6 0 4.255644 2.289053 5.023814 29 1 0 4.399517 1.491285 5.804592 30 1 0 4.214433 3.273127 5.566612 31 6 0 2.988824 2.053944 4.308238 32 6 0 2.720021 0.806123 3.727110 33 6 0 2.064554 3.096805 4.144828 34 6 0 1.590601 0.628196 2.928318 35 1 0 3.413865 -0.005458 3.859746 36 6 0 0.928006 2.914611 3.358189 37 1 0 2.249411 4.054407 4.599650 38 6 0 0.701592 1.690682 2.710021 39 1 0 1.420054 -0.321312 2.451507 40 1 0 0.242879 3.731122 3.211566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124327 0.000000 3 H 1.124335 1.806912 0.000000 4 C 1.523175 2.165378 2.161102 0.000000 5 H 2.166202 3.089932 2.441486 1.122189 0.000000 6 H 2.151703 2.428582 2.484251 1.122619 1.806528 7 C 2.545240 2.858344 3.496120 1.518481 2.170177 8 H 2.565815 2.525926 3.663044 2.169566 3.031571 9 H 3.399139 3.533012 4.252399 2.170016 2.784553 10 C 3.442084 4.032758 4.312290 2.508282 2.522127 11 H 3.183801 3.935887 3.978572 2.676796 2.525195 12 H 3.995163 4.708714 4.673802 2.801167 2.439474 13 C 4.675220 5.055802 5.656573 3.866209 4.028545 14 H 5.448392 5.813533 6.384524 4.405423 4.501377 15 H 4.647865 4.781474 5.723936 4.024453 4.469347 16 C 5.494058 5.981831 6.422481 4.927471 4.912106 17 H 6.544828 6.965000 7.499566 5.907876 5.916019 18 H 5.621458 6.290493 6.415566 5.001259 4.732071 19 C 5.335738 5.727513 6.278880 5.194368 5.316321 20 H 4.316956 4.669532 5.271020 4.367556 4.602255 21 H 5.995447 6.207252 7.006224 5.895087 6.168843 22 C 6.121664 6.649600 6.915586 6.134886 6.063811 23 H 7.164587 7.685134 7.975937 7.057410 6.951191 24 H 5.859035 6.552504 6.528249 5.821801 5.559312 25 C 6.376211 6.795313 7.111025 6.734987 6.769982 26 H 6.382956 6.619369 7.207865 6.804123 7.019660 27 H 7.467058 7.903688 8.162501 7.820299 7.797995 28 C 5.745385 6.236249 6.297091 6.357959 6.334238 29 H 6.288648 6.652030 6.793304 7.087176 7.156331 30 H 6.236894 6.872650 6.660923 6.779209 6.573070 31 C 4.281739 4.795755 4.833617 4.985128 5.024710 32 C 3.773850 3.975342 4.475936 4.646878 4.997571 33 C 3.773542 4.566758 4.129145 4.344811 4.117095 34 C 2.495738 2.582769 3.274701 3.511203 4.044643 35 H 4.633646 4.638243 5.379213 5.505312 5.957408 36 C 2.496522 3.424349 2.778905 3.107860 2.894986 37 H 4.631799 5.518445 4.860978 5.047928 4.610202 38 C 1.473426 2.139219 2.134747 2.491496 2.812757 39 H 2.707594 2.322718 3.536327 3.737237 4.505153 40 H 2.705183 3.785973 2.676275 3.035055 2.476477 6 7 8 9 10 6 H 0.000000 7 C 2.167012 0.000000 8 H 2.782269 1.122918 0.000000 9 H 2.291330 1.122162 1.807381 0.000000 10 C 3.368777 1.512296 2.163869 2.158513 0.000000 11 H 3.734028 2.155710 2.560765 3.086621 1.126281 12 H 3.490986 2.161796 3.093830 2.463920 1.121480 13 C 4.629526 2.523823 2.709799 2.823908 1.517299 14 H 4.987632 3.053257 3.426489 2.956213 2.164999 15 H 4.710421 2.564081 2.303187 2.805346 2.174525 16 C 5.843426 3.786369 3.860141 4.284940 2.517478 17 H 6.751918 4.655590 4.695453 4.970161 3.449903 18 H 5.951295 4.101223 4.407778 4.652240 2.633825 19 C 6.202033 4.192708 3.919588 4.921610 3.215223 20 H 5.392542 3.511931 3.111574 4.385946 2.825728 21 H 6.831094 4.753565 4.287095 5.361857 3.973234 22 C 7.216163 5.377073 5.193916 6.204073 4.271867 23 H 8.113125 6.187384 6.043065 6.906444 4.980371 24 H 6.922881 5.265202 5.283975 6.136921 4.052245 25 C 7.825796 6.133926 5.748153 7.061962 5.285404 26 H 7.841833 6.091177 5.520233 6.969864 5.436327 27 H 8.918947 7.215243 6.853549 8.122366 6.286872 28 C 7.453519 6.100160 5.755011 7.148201 5.415854 29 H 8.145500 6.883885 6.413493 7.939913 6.355376 30 H 7.888322 6.638169 6.456134 7.691253 5.812120 31 C 6.060516 4.885923 4.555690 5.979005 4.420882 32 C 5.624975 4.465798 3.855345 5.515761 4.385995 33 C 5.425055 4.536358 4.518010 5.639382 3.998489 34 C 4.388871 3.529096 2.897825 4.559327 3.867594 35 H 6.430467 5.162121 4.391874 6.135069 5.117907 36 C 4.135535 3.629085 3.743944 4.719280 3.435830 37 H 6.116968 5.269427 5.396192 6.330472 4.520398 38 C 3.436184 2.975135 2.790596 4.052433 3.319230 39 H 4.417622 3.666510 2.808004 4.544043 4.319521 40 H 3.956890 3.833163 4.222544 4.822350 3.613507 11 12 13 14 15 11 H 0.000000 12 H 1.804616 0.000000 13 C 2.168514 2.167824 0.000000 14 H 3.039066 2.328544 1.120663 0.000000 15 H 2.768519 3.046610 1.122805 1.803239 0.000000 16 C 2.539186 3.041041 1.520205 2.166221 2.165210 17 H 3.633650 3.843785 2.164285 2.354917 2.631509 18 H 2.449331 2.820847 2.170189 2.640032 3.084667 19 C 2.833244 4.027430 2.513319 3.446203 2.619294 20 H 2.301429 3.800758 2.565172 3.659989 2.502632 21 H 3.777816 4.846731 2.986415 3.797377 2.728100 22 C 3.601063 4.908608 3.813457 4.668855 4.108301 23 H 4.453351 5.507695 4.279091 4.946372 4.613583 24 H 3.236168 4.504910 3.922486 4.742287 4.456500 25 C 4.488813 6.053683 4.968807 5.934911 5.028260 26 H 4.771708 6.338189 4.979778 5.963748 4.787819 27 H 5.495608 6.985053 5.886431 6.778345 5.986684 28 C 4.429714 6.155203 5.518989 6.565625 5.625581 29 H 5.391460 7.158034 6.442749 7.514315 6.413491 30 H 4.761449 6.386533 6.016319 6.999607 6.303493 31 C 3.409637 5.205384 4.822291 5.913912 4.901788 32 C 3.590204 5.348454 4.724480 5.842710 4.497521 33 C 2.887838 4.548606 4.763305 5.768890 5.094357 34 C 3.249875 4.821217 4.492944 5.551716 4.212489 35 H 4.430107 6.145401 5.198614 6.303754 4.796104 36 C 2.466128 3.928935 4.547653 5.488239 4.857173 37 H 3.400365 4.871650 5.261653 6.182588 5.758122 38 C 2.646944 4.049273 4.369223 5.334707 4.376853 39 H 3.940942 5.322033 4.824697 5.823152 4.316974 40 H 2.753810 3.804023 4.914084 5.714703 5.384572 16 17 18 19 20 16 C 0.000000 17 H 1.122152 0.000000 18 H 1.121956 1.803661 0.000000 19 C 1.516382 2.164198 2.174766 0.000000 20 H 2.170940 3.057681 2.736212 1.125339 0.000000 21 H 2.164458 2.344937 3.061126 1.122456 1.804749 22 C 2.524281 3.007066 2.587789 1.518243 2.163064 23 H 2.811086 2.878246 2.843573 2.163793 3.093355 24 H 2.714950 3.379140 2.319939 2.164889 2.556675 25 C 3.876361 4.374722 4.045916 2.523770 2.705757 26 H 4.059331 4.481970 4.508788 2.563210 2.633288 27 H 4.647229 4.966987 4.729550 3.409831 3.777702 28 C 4.664980 5.408922 4.657814 3.407532 3.124799 29 H 5.644288 6.340684 5.733253 4.279413 3.934391 30 H 5.058981 5.792669 4.804381 4.012574 3.865674 31 C 4.346893 5.291801 4.377631 3.251597 2.535650 32 C 4.569918 5.489370 4.897780 3.411964 2.440173 33 C 4.427999 5.477717 4.168615 3.757680 3.067945 34 C 4.783613 5.776896 5.133085 3.962369 2.843235 35 H 4.963956 5.739352 5.447060 3.632033 2.809352 36 C 4.661512 5.779045 4.456057 4.274368 3.407123 37 H 4.731911 5.721163 4.238617 4.195286 3.745885 38 C 4.802909 5.891654 4.904979 4.343613 3.286814 39 H 5.309172 6.219269 5.818691 4.512996 3.414549 40 H 5.113383 6.223330 4.727987 4.993092 4.232095 21 22 23 24 25 21 H 0.000000 22 C 2.167617 0.000000 23 H 2.476250 1.122866 0.000000 24 H 3.096631 1.122817 1.808599 0.000000 25 C 2.811623 1.520875 2.170698 2.169447 0.000000 26 H 2.442012 2.168565 2.736546 3.052129 1.122981 27 H 3.564237 2.167298 2.305996 2.738400 1.123408 28 C 3.941035 2.560232 3.438079 2.609622 1.523423 29 H 4.612666 3.505626 4.279209 3.701299 2.160061 30 H 4.688241 2.891683 3.619126 2.568958 2.165515 31 C 3.939263 2.992337 4.081772 2.872991 2.501461 32 C 3.826704 3.673783 4.750957 3.855121 3.146647 33 C 4.685363 3.523759 4.583492 2.959774 3.502227 34 C 4.422806 4.579797 5.667955 4.638659 4.380937 35 H 3.739991 3.889197 4.854493 4.330650 3.089018 36 C 5.193555 4.468702 5.537209 3.934629 4.647142 37 H 5.192396 3.637550 4.562965 2.820713 3.708575 38 C 5.055576 4.912028 6.004237 4.664436 5.005166 39 H 4.762073 5.323039 6.359457 5.523871 5.093555 40 H 5.985477 5.154572 6.153654 4.452968 5.497772 26 27 28 29 30 26 H 0.000000 27 H 1.805355 0.000000 28 C 2.166747 2.149882 0.000000 29 H 2.427177 2.491226 1.125499 0.000000 30 H 3.087972 2.414239 1.124603 1.807168 0.000000 31 C 2.839982 3.441082 1.473824 2.132068 2.138230 32 C 2.961019 4.171393 2.497731 2.757913 3.420986 33 C 4.057779 4.370699 2.495186 3.283986 2.583513 34 C 4.183642 5.458788 3.775182 4.111920 4.565167 35 H 2.561247 4.013013 2.707107 2.644650 3.781987 36 C 5.024184 5.616064 3.773434 4.479077 3.975709 37 H 4.497257 4.375891 2.705801 3.555902 2.325237 38 C 5.073659 6.074904 4.282870 4.826052 4.796279 39 H 4.688120 6.163558 4.633718 4.837963 5.516559 40 H 5.976391 6.411354 4.633151 5.386863 4.639961 31 32 33 34 35 31 C 0.000000 32 C 1.402506 0.000000 33 C 1.403046 2.418956 0.000000 34 C 2.427337 1.394746 2.792590 0.000000 35 H 2.150103 1.075953 3.394989 2.143214 0.000000 36 C 2.426996 2.791620 1.394179 2.418991 3.867539 37 H 2.152557 3.396196 1.076121 3.868630 4.287880 38 C 2.813839 2.427132 2.427657 1.402450 3.399291 39 H 3.398578 2.142006 3.868622 1.076104 2.461338 40 H 3.399386 3.867510 2.142856 3.394809 4.943411 36 37 38 39 40 36 C 0.000000 37 H 2.141604 0.000000 38 C 1.403349 3.399064 0.000000 39 H 3.396378 4.944620 2.152007 0.000000 40 H 1.075912 2.461190 2.150665 4.287849 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): 0.7066328 0.4779229 0.3308529 Leave Link 202 at Thu May 7 12:30:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:30:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.423874184 ECS= 6.583797323 EG= 0.701913478 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.709584984 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 651.1494364929 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:30:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:30:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:30:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:30:24 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.446189935802295E-01 DIIS: error= 5.65D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.446189935802295E-01 IErMin= 1 ErrMin= 5.65D-03 ErrMax= 5.65D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.65D-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=7.22D-04 MaxDP=1.26D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.486998821090765E-01 Delta-E= -0.004080888529 Rises=F Damp=F DIIS: error= 2.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.486998821090765E-01 IErMin= 2 ErrMin= 2.45D-03 ErrMax= 2.45D-03 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.45D-02 Coeff-Com: -0.618D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.603D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.16D-04 MaxDP=9.20D-03 DE=-4.08D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.496525648107990E-01 Delta-E= -0.000952682702 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.496525648107990E-01 IErMin= 3 ErrMin= 2.67D-04 ErrMax= 2.67D-04 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 1.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.196D+00-0.604D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.195D+00-0.603D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.37D-05 MaxDP=1.38D-03 DE=-9.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.496733599889012E-01 Delta-E= -0.000020795178 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.496733599889012E-01 IErMin= 4 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 3.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-01 0.261D+00-0.675D+00 0.150D+01 Coeff: -0.830D-01 0.261D+00-0.675D+00 0.150D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=1.42D-04 DE=-2.08D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.496738900571927E-01 Delta-E= -0.000000530068 Rises=F Damp=F DIIS: error= 5.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.496738900571927E-01 IErMin= 5 ErrMin= 5.70D-06 ErrMax= 5.70D-06 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 8.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-01-0.763D-01 0.202D+00-0.583D+00 0.143D+01 Coeff: 0.242D-01-0.763D-01 0.202D+00-0.583D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=3.19D-05 DE=-5.30D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.496739142032538E-01 Delta-E= -0.000000024146 Rises=F Damp=F DIIS: error= 9.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.496739142032538E-01 IErMin= 6 ErrMin= 9.70D-07 ErrMax= 9.70D-07 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.661D-02 0.209D-01-0.553D-01 0.170D+00-0.543D+00 0.141D+01 Coeff: -0.661D-02 0.209D-01-0.553D-01 0.170D+00-0.543D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=5.90D-06 DE=-2.41D-08 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.496739150873964E-01 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.496739150873964E-01 IErMin= 7 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 6.17D-12 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.604D-02 0.160D-01-0.495D-01 0.168D+00-0.553D+00 Coeff-Com: 0.142D+01 Coeff: 0.192D-02-0.604D-02 0.160D-01-0.495D-01 0.168D+00-0.553D+00 Coeff: 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.26D-06 DE=-8.84D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.496739151381007E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.496739151381007E-01 IErMin= 8 ErrMin= 7.83D-08 ErrMax= 7.83D-08 EMaxC= 1.00D-01 BMatC= 6.72D-13 BMatP= 6.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-03 0.187D-02-0.495D-02 0.153D-01-0.528D-01 0.193D+00 Coeff-Com: -0.724D+00 0.157D+01 Coeff: -0.593D-03 0.187D-02-0.495D-02 0.153D-01-0.528D-01 0.193D+00 Coeff: -0.724D+00 0.157D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=1.20D-06 DE=-5.07D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.496739151434440E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.496739151434440E-01 IErMin= 9 ErrMin= 2.76D-08 ErrMax= 2.76D-08 EMaxC= 1.00D-01 BMatC= 8.64D-14 BMatP= 6.72D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-05-0.289D-04 0.751D-04-0.244D-03 0.131D-02-0.105D-01 Coeff-Com: 0.978D-01-0.531D+00 0.144D+01 Coeff: 0.938D-05-0.289D-04 0.751D-04-0.244D-03 0.131D-02-0.105D-01 Coeff: 0.978D-01-0.531D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=4.89D-07 DE=-5.34D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.496739151428756E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 8.63D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin=-0.496739151434440E-01 IErMin=10 ErrMin= 8.63D-09 ErrMax= 8.63D-09 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 8.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-04-0.752D-04 0.200D-03-0.641D-03 0.221D-02-0.716D-02 Coeff-Com: 0.214D-01 0.881D-02-0.416D+00 0.139D+01 Coeff: 0.239D-04-0.752D-04 0.200D-03-0.641D-03 0.221D-02-0.716D-02 Coeff: 0.214D-01 0.881D-02-0.416D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=1.71D-07 DE= 5.68D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=7.15D-09 MaxDP=1.71D-07 DE= 5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.496739151429E-01 A.U. after 11 cycles Convg = 0.7147D-08 -V/T = 0.9997 KE=-1.436663425266D+02 PE=-1.099250270840D+03 EE= 5.917175029588D+02 Leave Link 502 at Thu May 7 12:30:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:30:25 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:30:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:30:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.22132633D-02 1.23952718D-02-3.15350903D-02 Cartesian Forces: Max 0.017113924 RMS 0.005257752 Leave Link 716 at Thu May 7 12:30:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:30:25 2009, MaxMem= 157286400 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 203.1884380078 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:30:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.409D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:30:26 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:30:26 2009, MaxMem= 157286400 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= -231.084766877088 Leave Link 401 at Thu May 7 12:30:27 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:30:31 2009, MaxMem= 157286400 cpu: 4.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000143 CU -0.000086 UV -0.000139 TOTAL -230.774749 ITN= 1 MaxIt= 64 E= -230.7743804148 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748552323 DE=-4.75D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7749171667 DE=-6.19D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7749330383 DE=-1.59D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7749400976 DE=-7.06D-06 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7749411173 DE=-1.02D-06 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7749413765 DE=-2.59D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7749414636 DE=-8.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7749414967 DE=-3.31D-08 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7749415109 DE=-1.42D-08 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7749415177 DE=-6.75D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7749415212 ( 1) 0.9384347 ( 3)-0.1532440 ( 69)-0.1483754 ( 28) 0.1385263 ( 24)-0.1157961 ( 21)-0.1115672 ( 64)-0.1112683 ( 101)-0.0420323 ( 29)-0.0415945 ( 60)-0.0390785 ( 110) 0.0336756 ( 31)-0.0335339 ( 11)-0.0332443 ( 26) 0.0331787 ( 40)-0.0329114 ( 14)-0.0328239 ( 78)-0.0318341 ( 105) 0.0262725 ( 154)-0.0258321 ( 98) 0.0142871 ( 171) 0.0141533 ( 57)-0.0135323 ( 74)-0.0133529 ( 150)-0.0123458 ( 32) 0.0111196 ( 112) 0.0109214 ( 93)-0.0109154 ( 126) 0.0107459 ( 157) 0.0103209 ( 116) 0.0101401 ( 153) 0.0097860 ( 135) 0.0092833 ( 158) 0.0089463 ( 114) 0.0075400 ( 67) 0.0074717 ( 55) 0.0072644 ( 66)-0.0071887 ( 146) 0.0071086 ( 122)-0.0069912 ( 84)-0.0062370 ( 51) 0.0061956 ( 61)-0.0057765 ( 139)-0.0057534 ( 175)-0.0048566 ( 108) 0.0042330 ( 119) 0.0039094 ( 133) 0.0018029 ( 162) 0.0017857 ( 70) 0.0008048 ( 113) 0.0007921 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.222057D-06 0.189843D+01 3 -0.507675D-07 0.182088D-07 0.189544D+01 4 -0.627883D-08 0.285904D-06 -0.485977D-06 0.105958D+00 5 -0.254914D-06 0.743512D-07 0.826572D-07 -0.846319D-08 0.384620D-01 6 -0.955620D-07 -0.823637D-07 -0.317174D-06 0.195592D-07 0.307502D-06 6 6 0.102851D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:30:59 2009, MaxMem= 157286400 cpu: 26.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:30:59 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432897 TIMES. Leave Link 702 at Thu May 7 12:31:02 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876218 KCalc= 0 KAssym= 608116 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:31:10 2009, MaxMem= 157286400 cpu: 8.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.24555633D-02 1.88980343D-02-5.03361120D-02 Cartesian Forces: Max 0.013290374 RMS 0.002615677 Leave Link 716 at Thu May 7 12:31:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:31:11 2009, MaxMem= 157286400 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= 85.921874508 ECS= 2.332294776 EG= 0.202968508 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.457137792 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 119.7415596267 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:31:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:31:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:31:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:31:12 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.398896852486530E-01 DIIS: error= 1.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.398896852486530E-01 IErMin= 1 ErrMin= 1.74D-03 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 1.45D-04 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.48D-04 MaxDP=4.30D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392808580495227E-01 Delta-E= -0.000608827199 Rises=F Damp=F DIIS: error= 7.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392808580495227E-01 IErMin= 2 ErrMin= 7.63D-04 ErrMax= 7.63D-04 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 1.45D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.63D-03 Coeff-Com: -0.696D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.690D+00 0.169D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.94D-04 MaxDP=3.41D-03 DE=-6.09D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.391062684071670E-01 Delta-E= -0.000174589642 Rises=F Damp=F DIIS: error= 8.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.391062684071670E-01 IErMin= 3 ErrMin= 8.99D-05 ErrMax= 8.99D-05 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D+00-0.740D+00 0.148D+01 Coeff: 0.263D+00-0.740D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=5.50D-04 DE=-1.75D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.391014440474180E-01 Delta-E= -0.000004824360 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.391014440474180E-01 IErMin= 4 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 1.84D-08 BMatP= 7.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.306D+00-0.683D+00 0.148D+01 Coeff: -0.107D+00 0.306D+00-0.683D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=8.56D-05 DE=-4.82D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.391013424341082E-01 Delta-E= -0.000000101613 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.391013424341082E-01 IErMin= 5 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 1.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-01-0.716D-01 0.161D+00-0.445D+00 0.133D+01 Coeff: 0.249D-01-0.716D-01 0.161D+00-0.445D+00 0.133D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.83D-06 MaxDP=1.10D-05 DE=-1.02D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.391013393229400E-01 Delta-E= -0.000000003111 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.391013393229400E-01 IErMin= 6 ErrMin= 5.91D-07 ErrMax= 5.91D-07 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.110D-01-0.251D-01 0.835D-01-0.397D+00 0.133D+01 Coeff: -0.385D-02 0.110D-01-0.251D-01 0.835D-01-0.397D+00 0.133D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.57D-07 MaxDP=4.17D-06 DE=-3.11D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.391013390973285E-01 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.391013390973285E-01 IErMin= 7 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 2.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.502D-03-0.966D-03-0.507D-02 0.884D-01-0.664D+00 Coeff-Com: 0.158D+01 Coeff: -0.176D-03 0.502D-03-0.966D-03-0.507D-02 0.884D-01-0.664D+00 Coeff: 0.158D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=2.59D-06 DE=-2.26D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.391013390438104E-01 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.391013390438104E-01 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 8.38D-13 BMatP= 4.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-03-0.208D-02 0.456D-02-0.684D-02-0.305D-01 0.460D+00 Coeff-Com: -0.154D+01 0.211D+01 Coeff: 0.724D-03-0.208D-02 0.456D-02-0.684D-02-0.305D-01 0.460D+00 Coeff: -0.154D+01 0.211D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=1.74D-06 DE=-5.35D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.391013390299406E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.391013390299406E-01 IErMin= 9 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 7.37D-14 BMatP= 8.38D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.962D-03-0.214D-02 0.388D-02 0.572D-02-0.156D+00 Coeff-Com: 0.602D+00-0.110D+01 0.165D+01 Coeff: -0.334D-03 0.962D-03-0.214D-02 0.388D-02 0.572D-02-0.156D+00 Coeff: 0.602D+00-0.110D+01 0.165D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=5.00D-07 DE=-1.39D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.391013390291164E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.32D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.391013390291164E-01 IErMin=10 ErrMin= 6.32D-09 ErrMax= 6.32D-09 EMaxC= 1.00D-01 BMatC= 5.08D-15 BMatP= 7.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-04-0.232D-03 0.525D-03-0.953D-03-0.127D-02 0.391D-01 Coeff-Com: -0.157D+00 0.315D+00-0.660D+00 0.147D+01 Coeff: 0.805D-04-0.232D-03 0.525D-03-0.953D-03-0.127D-02 0.391D-01 Coeff: -0.157D+00 0.315D+00-0.660D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=8.91D-08 DE=-8.24D-13 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E= 0.391013390289459E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.11D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.391013390289459E-01 IErMin=11 ErrMin= 2.11D-09 ErrMax= 2.11D-09 EMaxC= 1.00D-01 BMatC= 5.22D-16 BMatP= 5.08D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-04 0.104D-03-0.235D-03 0.406D-03 0.760D-03-0.187D-01 Coeff-Com: 0.734D-01-0.145D+00 0.314D+00-0.902D+00 0.168D+01 Coeff: -0.361D-04 0.104D-03-0.235D-03 0.406D-03 0.760D-03-0.187D-01 Coeff: 0.734D-01-0.145D+00 0.314D+00-0.902D+00 0.168D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.12D-09 MaxDP=3.25D-08 DE=-1.71D-13 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=5.12D-09 MaxDP=3.25D-08 DE=-1.71D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.391013390289E-01 A.U. after 12 cycles Convg = 0.5118D-08 -V/T = 1.0008 KE=-4.958709336529D+01 PE=-1.689939411331D+02 EE= 9.887857621076D+01 Leave Link 502 at Thu May 7 12:31:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:31:12 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:31:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:31:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.73875346D-02 2.16940762D-02-5.79000072D-02 Cartesian Forces: Max 0.028144562 RMS 0.007187345 Leave Link 716 at Thu May 7 12:31:12 2009, MaxMem= 157286400 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: 0.039101339029 ONIOM: gridpoint 2 method: high system: model energy: -230.774941521182 ONIOM: gridpoint 3 method: low system: real energy: -0.049673915143 ONIOM: extrapolated energy = -230.863716775354 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.72812920D-02 9.59922989D-03-2.39711951D-02 ONIOM: Dipole moment (Debye): X= 0.0439 Y= 0.0244 Z= -0.0609 Tot= 0.0790 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:31:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.72812920D-02 9.59922989D-03-2.39711951D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180424 -0.000054399 -0.000459809 2 1 0.000010909 0.000184014 0.000086836 3 1 0.000022361 0.000131206 0.000126558 4 6 -0.000699276 -0.000421530 -0.000075265 5 1 -0.000317997 0.000018663 0.000037706 6 1 0.000254562 0.000003634 0.000144678 7 6 -0.001610762 -0.001440983 -0.001034260 8 1 -0.000166790 -0.000011553 -0.000178841 9 1 -0.000086749 -0.000152427 0.000355338 10 6 0.002966885 0.001822778 0.001555424 11 1 -0.000245173 -0.000137115 -0.000675248 12 1 0.000232747 0.000253602 -0.000141561 13 6 0.000313699 -0.000580852 0.001339968 14 1 0.000077406 0.000237268 -0.000312520 15 1 0.000205156 0.000457796 -0.000034722 16 6 -0.000554462 -0.000353962 -0.000755632 17 1 -0.000128130 0.000118399 0.000326972 18 1 -0.000331341 -0.000263665 -0.000269774 19 6 0.001348275 0.000082028 0.001185916 20 1 0.000665634 0.000807390 -0.000349122 21 1 -0.000255797 0.000246887 0.000179173 22 6 -0.001298985 -0.000988788 0.000974214 23 1 -0.000834190 -0.000657551 0.000314732 24 1 0.000386843 -0.000125445 0.000261427 25 6 0.000091331 -0.000384958 -0.002202713 26 1 -0.000383310 0.000297139 0.000072067 27 1 -0.000559189 0.000277777 -0.000463264 28 6 0.000389828 0.000503421 -0.000374407 29 1 0.000159011 0.000304711 -0.000347727 30 1 0.000049443 -0.000178549 -0.000343038 31 6 0.000126759 0.000693395 0.000407365 32 6 0.000011476 -0.000444700 -0.000009563 33 6 -0.000053550 -0.000223876 0.000012352 34 6 -0.000019401 -0.000049343 0.000263434 35 1 0.000013400 0.000045039 0.000060332 36 6 -0.000138854 -0.000177600 0.000011920 37 1 -0.000061269 -0.000086359 0.000002425 38 6 0.000519853 0.000153049 0.000365135 39 1 0.000074725 0.000059355 0.000027278 40 1 0.000005344 0.000036105 -0.000083784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966885 RMS 0.000608047 Leave Link 716 at Thu May 7 12:31:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003281943 RMS 0.000413139 Search for a local minimum. Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .41314D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 DE= -1.72D-04 DEPred=-2.61D-04 R= 6.58D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 2.5227D+00 8.9461D-01 Trust test= 6.58D-01 RLast= 2.98D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00101 0.00199 0.00286 0.00307 0.00411 Eigenvalues --- 0.00606 0.01041 0.01106 0.01620 0.01702 Eigenvalues --- 0.01837 0.01883 0.01946 0.02108 0.02320 Eigenvalues --- 0.02358 0.02435 0.02736 0.03208 0.03516 Eigenvalues --- 0.03584 0.03606 0.03972 0.04213 0.04558 Eigenvalues --- 0.04672 0.04696 0.04791 0.04827 0.04853 Eigenvalues --- 0.04943 0.05033 0.05343 0.05554 0.05993 Eigenvalues --- 0.06383 0.06844 0.07034 0.08081 0.08166 Eigenvalues --- 0.08183 0.08292 0.08508 0.08562 0.08784 Eigenvalues --- 0.08971 0.09227 0.09375 0.09849 0.10140 Eigenvalues --- 0.12008 0.12147 0.12240 0.12389 0.12722 Eigenvalues --- 0.12754 0.13437 0.14090 0.15952 0.15997 Eigenvalues --- 0.16019 0.16050 0.16298 0.18761 0.20338 Eigenvalues --- 0.21456 0.21997 0.22438 0.22786 0.23134 Eigenvalues --- 0.24277 0.24520 0.25668 0.27192 0.28001 Eigenvalues --- 0.28506 0.28709 0.30195 0.31309 0.32105 Eigenvalues --- 0.34617 0.36149 0.36445 0.36859 0.36912 Eigenvalues --- 0.37076 0.37117 0.37190 0.37218 0.37226 Eigenvalues --- 0.37227 0.37229 0.37230 0.37231 0.37231 Eigenvalues --- 0.37239 0.37249 0.37258 0.37293 0.37356 Eigenvalues --- 0.37389 0.37483 0.38086 0.38612 0.39752 Eigenvalues --- 0.40497 0.43436 0.44744 0.45987 0.47555 Eigenvalues --- 0.48545 0.50180 0.55648 0.588211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-7.89586296D-05. DIIS coeffs: 0.78701 0.21299 Iteration 1 RMS(Cart)= 0.01842077 RMS(Int)= 0.00018013 Iteration 2 RMS(Cart)= 0.00028281 RMS(Int)= 0.00004376 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12467 -0.00020 -0.00046 0.00141 0.00095 2.12562 R2 2.12468 0.00007 -0.00016 0.00037 0.00021 2.12490 R3 2.87838 -0.00002 -0.00005 0.00074 0.00073 2.87911 R4 2.78437 0.00027 0.00039 -0.00026 0.00012 2.78450 R5 2.12063 0.00005 -0.00015 -0.00041 -0.00056 2.12007 R6 2.12144 -0.00028 -0.00021 -0.00023 -0.00044 2.12100 R7 2.86951 0.00068 0.00125 -0.00166 -0.00042 2.86910 R8 2.12201 -0.00010 0.00018 0.00036 0.00054 2.12255 R9 2.12058 -0.00034 -0.00034 -0.00021 -0.00055 2.12003 R10 2.85783 0.00328 0.00170 0.00542 0.00716 2.86499 R11 2.12836 -0.00070 -0.00005 -0.00061 -0.00066 2.12770 R12 2.11929 0.00020 -0.00009 0.00050 0.00041 2.11970 R13 2.86728 -0.00029 0.00108 -0.00354 -0.00247 2.86481 R14 2.11775 0.00039 0.00007 -0.00021 -0.00015 2.11760 R15 2.12179 -0.00042 0.00009 -0.00110 -0.00101 2.12078 R16 2.87277 -0.00132 -0.00002 -0.00792 -0.00792 2.86485 R17 2.12056 -0.00027 -0.00034 -0.00033 -0.00067 2.11989 R18 2.12019 -0.00025 -0.00029 -0.00098 -0.00127 2.11892 R19 2.86555 -0.00046 -0.00068 -0.00308 -0.00381 2.86174 R20 2.12658 -0.00103 -0.00019 -0.00129 -0.00148 2.12510 R21 2.12113 -0.00039 -0.00062 0.00041 -0.00022 2.12092 R22 2.86906 -0.00202 -0.00127 -0.00092 -0.00217 2.86689 R23 2.12191 -0.00107 0.00000 -0.00192 -0.00191 2.12000 R24 2.12182 -0.00027 0.00031 -0.00355 -0.00325 2.11857 R25 2.87404 -0.00287 -0.00103 -0.00145 -0.00252 2.87152 R26 2.12213 -0.00036 -0.00067 0.00027 -0.00041 2.12172 R27 2.12293 -0.00063 -0.00047 -0.00133 -0.00180 2.12113 R28 2.87885 -0.00091 0.00062 -0.00154 -0.00093 2.87793 R29 2.12689 -0.00044 -0.00058 -0.00120 -0.00179 2.12510 R30 2.12519 -0.00032 -0.00058 0.00117 0.00059 2.12578 R31 2.78512 -0.00069 0.00043 -0.00464 -0.00422 2.78090 R32 2.65035 0.00008 0.00003 -0.00082 -0.00081 2.64954 R33 2.65137 -0.00018 0.00009 0.00043 0.00055 2.65192 R34 2.63569 -0.00030 -0.00007 -0.00049 -0.00056 2.63513 R35 2.03326 -0.00002 0.00001 0.00010 0.00010 2.03336 R36 2.63462 -0.00014 0.00004 -0.00065 -0.00061 2.63401 R37 2.03357 -0.00009 0.00001 -0.00023 -0.00023 2.03335 R38 2.65025 0.00002 -0.00012 -0.00007 -0.00018 2.65007 R39 2.03354 -0.00008 -0.00003 0.00002 -0.00001 2.03353 R40 2.65195 -0.00029 -0.00025 -0.00002 -0.00029 2.65165 R41 2.03318 0.00004 0.00001 0.00006 0.00006 2.03324 A1 1.86647 0.00001 0.00078 -0.00077 0.00000 1.86648 A2 1.89920 0.00014 -0.00034 -0.00113 -0.00148 1.89772 A3 1.92242 -0.00003 -0.00035 -0.00094 -0.00135 1.92107 A4 1.89349 0.00002 0.00108 -0.00304 -0.00198 1.89150 A5 1.91628 0.00006 -0.00007 -0.00405 -0.00409 1.91219 A6 1.96321 -0.00019 -0.00100 0.00943 0.00848 1.97169 A7 1.90243 -0.00014 0.00026 0.00081 0.00111 1.90355 A8 1.88271 0.00009 0.00088 -0.00462 -0.00375 1.87896 A9 1.98280 -0.00007 -0.00337 0.01160 0.00819 1.99100 A10 1.87054 -0.00006 0.00026 -0.00006 0.00020 1.87073 A11 1.91330 0.00016 0.00147 -0.00304 -0.00162 1.91168 A12 1.90859 0.00001 0.00066 -0.00531 -0.00458 1.90401 A13 1.91173 -0.00026 -0.00142 0.00151 0.00006 1.91179 A14 1.91311 -0.00026 0.00004 -0.00383 -0.00372 1.90939 A15 1.94965 0.00063 0.00029 0.00418 0.00442 1.95406 A16 1.87149 0.00002 0.00054 -0.00044 0.00009 1.87158 A17 1.91133 -0.00015 -0.00063 0.00101 0.00044 1.91176 A18 1.90487 0.00000 0.00118 -0.00264 -0.00148 1.90339 A19 1.89697 -0.00025 -0.00222 0.00330 0.00110 1.89807 A20 1.90999 -0.00001 0.00004 0.00068 0.00067 1.91066 A21 1.96922 0.00051 0.00053 -0.00221 -0.00166 1.96756 A22 1.86412 0.00009 0.00084 -0.00043 0.00042 1.86454 A23 1.90830 0.00003 0.00117 0.00266 0.00378 1.91208 A24 1.91223 -0.00039 -0.00034 -0.00384 -0.00415 1.90809 A25 1.90925 0.00007 -0.00012 -0.00008 -0.00015 1.90909 A26 1.91996 0.00034 0.00101 0.00481 0.00579 1.92575 A27 1.95391 -0.00039 0.00005 -0.00960 -0.00964 1.94428 A28 1.86722 -0.00008 -0.00097 0.00419 0.00320 1.87042 A29 1.90747 -0.00004 -0.00028 -0.00045 -0.00076 1.90672 A30 1.90396 0.00011 0.00025 0.00174 0.00206 1.90602 A31 1.90337 0.00021 0.00194 0.00266 0.00462 1.90799 A32 1.91152 -0.00025 -0.00070 -0.00477 -0.00545 1.90607 A33 1.94992 -0.00011 -0.00214 -0.00102 -0.00328 1.94664 A34 1.86708 0.00000 -0.00050 0.00393 0.00343 1.87051 A35 1.90774 -0.00006 0.00036 0.00264 0.00309 1.91082 A36 1.92225 0.00023 0.00113 -0.00314 -0.00206 1.92019 A37 1.91360 -0.00038 -0.00075 -0.01052 -0.01133 1.90227 A38 1.90778 -0.00001 0.00007 0.00299 0.00309 1.91088 A39 1.96478 0.00045 0.00135 0.00026 0.00164 1.96642 A40 1.86428 0.00015 0.00178 -0.00035 0.00143 1.86571 A41 1.90083 0.00003 -0.00336 0.00429 0.00092 1.90175 A42 1.90985 -0.00026 0.00092 0.00331 0.00419 1.91404 A43 1.90429 -0.00038 -0.00148 0.00096 -0.00053 1.90376 A44 1.90581 0.00063 0.00119 0.00643 0.00770 1.91351 A45 1.95975 0.00008 0.00054 -0.01132 -0.01093 1.94882 A46 1.87259 0.00003 0.00057 0.00083 0.00136 1.87395 A47 1.91049 -0.00021 -0.00072 0.00083 0.00018 1.91068 A48 1.90886 -0.00016 -0.00010 0.00280 0.00272 1.91158 A49 1.90750 0.00028 -0.00002 0.00401 0.00400 1.91150 A50 1.90537 -0.00038 0.00001 -0.00104 -0.00092 1.90445 A51 1.99823 -0.00011 -0.00248 -0.00395 -0.00665 1.99158 A52 1.86687 0.00018 0.00113 0.00201 0.00311 1.86998 A53 1.90208 0.00018 0.00162 0.00008 0.00179 1.90388 A54 1.87925 -0.00014 -0.00004 -0.00080 -0.00081 1.87844 A55 1.89067 -0.00024 0.00006 0.00097 0.00106 1.89173 A56 1.89882 -0.00021 -0.00033 -0.00035 -0.00062 1.89819 A57 1.97458 0.00036 -0.00106 -0.00221 -0.00343 1.97116 A58 1.86512 0.00014 0.00080 0.00098 0.00176 1.86689 A59 1.91094 -0.00008 0.00056 0.00215 0.00282 1.91375 A60 1.92030 0.00002 0.00006 -0.00134 -0.00129 1.91901 A61 2.10348 -0.00067 0.00019 -0.00442 -0.00418 2.09930 A62 2.09927 0.00050 -0.00009 0.00337 0.00321 2.10247 A63 2.07921 0.00017 -0.00024 0.00070 0.00046 2.07966 A64 2.10134 -0.00017 -0.00010 -0.00065 -0.00077 2.10057 A65 2.09027 0.00002 0.00029 -0.00094 -0.00063 2.08964 A66 2.09043 0.00015 -0.00017 0.00137 0.00120 2.09164 A67 2.10088 -0.00005 0.00025 -0.00033 -0.00006 2.10083 A68 2.09328 0.00005 -0.00013 0.00038 0.00024 2.09352 A69 2.08840 0.00000 -0.00013 -0.00019 -0.00034 2.08806 A70 2.10112 -0.00004 0.00026 -0.00011 0.00015 2.10127 A71 2.08824 -0.00004 -0.00013 -0.00052 -0.00067 2.08758 A72 2.09328 0.00008 -0.00012 0.00039 0.00025 2.09353 A73 2.10145 -0.00011 -0.00012 -0.00067 -0.00083 2.10062 A74 2.09074 0.00007 -0.00009 0.00051 0.00043 2.09118 A75 2.09000 0.00003 0.00026 -0.00009 0.00018 2.09019 A76 2.10124 0.00000 0.00007 -0.00196 -0.00196 2.09928 A77 2.10125 -0.00020 0.00016 0.00164 0.00188 2.10314 A78 2.07895 0.00019 -0.00005 0.00041 0.00036 2.07931 D1 2.96044 -0.00008 0.00444 -0.01642 -0.01199 2.94845 D2 0.93499 0.00001 0.00352 -0.01429 -0.01078 0.92421 D3 -1.18373 -0.00003 0.00423 -0.01177 -0.00758 -1.19131 D4 0.93569 -0.00018 0.00312 -0.01325 -0.01014 0.92555 D5 -1.08976 -0.00009 0.00220 -0.01111 -0.00892 -1.09869 D6 3.07470 -0.00013 0.00290 -0.00859 -0.00572 3.06898 D7 -1.18764 -0.00015 0.00311 -0.01215 -0.00910 -1.19674 D8 3.07009 -0.00006 0.00219 -0.01001 -0.00789 3.06221 D9 0.95137 -0.00010 0.00289 -0.00749 -0.00468 0.94669 D10 0.17945 -0.00002 -0.00892 0.01573 0.00680 0.18625 D11 -3.02600 -0.00008 -0.00512 0.01732 0.01217 -3.01383 D12 2.23039 0.00002 -0.00822 0.01179 0.00356 2.23396 D13 -0.97505 -0.00004 -0.00442 0.01338 0.00892 -0.96613 D14 -1.94248 -0.00004 -0.00756 0.01139 0.00383 -1.93865 D15 1.13526 -0.00010 -0.00376 0.01298 0.00919 1.14445 D16 0.37011 0.00023 -0.01173 0.04079 0.02901 0.39912 D17 2.41896 -0.00005 -0.01187 0.03890 0.02699 2.44595 D18 -1.75067 0.00019 -0.01016 0.03572 0.02549 -1.72518 D19 2.50311 0.00012 -0.01265 0.04767 0.03499 2.53811 D20 -1.73122 -0.00016 -0.01279 0.04578 0.03297 -1.69825 D21 0.38234 0.00008 -0.01108 0.04260 0.03147 0.41381 D22 -1.73410 0.00015 -0.01109 0.04276 0.03165 -1.70244 D23 0.31476 -0.00013 -0.01123 0.04087 0.02963 0.34439 D24 2.42832 0.00011 -0.00952 0.03769 0.02813 2.45645 D25 0.89133 -0.00015 -0.00737 0.00323 -0.00417 0.88716 D26 -1.13843 -0.00011 -0.00715 0.00152 -0.00566 -1.14409 D27 3.01091 0.00005 -0.00709 0.00746 0.00030 3.01122 D28 -1.22968 -0.00012 -0.00534 -0.00212 -0.00747 -1.23715 D29 3.02375 -0.00009 -0.00512 -0.00383 -0.00896 3.01479 D30 0.88991 0.00007 -0.00507 0.00211 -0.00300 0.88691 D31 3.00967 -0.00006 -0.00632 -0.00065 -0.00698 3.00269 D32 0.97991 -0.00003 -0.00609 -0.00236 -0.00847 0.97144 D33 -1.15393 0.00013 -0.00604 0.00358 -0.00251 -1.15644 D34 1.61528 0.00005 0.00603 -0.02448 -0.01846 1.59682 D35 -0.43093 -0.00010 0.00669 -0.03232 -0.02566 -0.45659 D36 -2.55089 -0.00021 0.00563 -0.03141 -0.02579 -2.57667 D37 -2.55475 0.00009 0.00438 -0.01988 -0.01551 -2.57025 D38 1.68223 -0.00006 0.00504 -0.02772 -0.02271 1.65952 D39 -0.43773 -0.00017 0.00399 -0.02682 -0.02283 -0.46056 D40 -0.51730 0.00000 0.00587 -0.02107 -0.01522 -0.53251 D41 -2.56351 -0.00015 0.00653 -0.02891 -0.02242 -2.58593 D42 1.59972 -0.00027 0.00547 -0.02800 -0.02254 1.57718 D43 -2.76436 0.00016 0.00856 0.00369 0.01219 -2.75217 D44 -0.72658 0.00014 0.00868 0.00724 0.01585 -0.71072 D45 1.40806 0.00017 0.00819 -0.00075 0.00733 1.41538 D46 -0.64633 -0.00004 0.00826 -0.00301 0.00524 -0.64109 D47 1.39146 -0.00006 0.00837 0.00053 0.00890 1.40036 D48 -2.75709 -0.00003 0.00789 -0.00745 0.00037 -2.75672 D49 1.38967 -0.00009 0.00708 0.00274 0.00982 1.39949 D50 -2.85573 -0.00012 0.00719 0.00629 0.01348 -2.84225 D51 -0.72109 -0.00008 0.00671 -0.00170 0.00495 -0.71614 D52 -0.53462 0.00008 -0.00389 0.02469 0.02080 -0.51382 D53 1.50351 0.00004 -0.00213 0.01997 0.01782 1.52132 D54 -2.65346 0.00000 0.00001 0.02647 0.02648 -2.62698 D55 -2.64284 -0.00007 -0.00519 0.02024 0.01505 -2.62780 D56 -0.60472 -0.00010 -0.00343 0.01551 0.01206 -0.59266 D57 1.52150 -0.00015 -0.00129 0.02201 0.02073 1.54223 D58 1.59385 -0.00016 -0.00546 0.01573 0.01025 1.60410 D59 -2.65121 -0.00020 -0.00370 0.01100 0.00727 -2.64394 D60 -0.52499 -0.00024 -0.00156 0.01750 0.01593 -0.50906 D61 -1.12742 -0.00028 0.00589 -0.00300 0.00281 -1.12461 D62 0.91428 -0.00010 0.00640 0.00218 0.00854 0.92281 D63 3.03451 0.00019 0.00747 0.00273 0.01006 3.04457 D64 3.02967 -0.00012 0.00830 0.00717 0.01545 3.04512 D65 -1.21182 0.00006 0.00881 0.01235 0.02118 -1.19064 D66 0.90842 0.00035 0.00988 0.01289 0.02270 0.93112 D67 0.99763 -0.00018 0.00756 0.00332 0.01087 1.00850 D68 3.03932 0.00000 0.00807 0.00851 0.01659 3.05592 D69 -1.12362 0.00029 0.00914 0.00905 0.01811 -1.10551 D70 0.49809 -0.00061 -0.00535 -0.04646 -0.05184 0.44625 D71 2.53449 -0.00046 -0.00400 -0.04237 -0.04635 2.48814 D72 -1.64092 -0.00098 -0.00570 -0.04684 -0.05252 -1.69345 D73 -1.61961 -0.00005 -0.00333 -0.04075 -0.04412 -1.66374 D74 0.41679 0.00011 -0.00198 -0.03666 -0.03864 0.37815 D75 2.52456 -0.00042 -0.00368 -0.04113 -0.04481 2.47975 D76 2.61658 0.00013 -0.00355 -0.04385 -0.04746 2.56913 D77 -1.63020 0.00028 -0.00219 -0.03976 -0.04197 -1.67217 D78 0.47757 -0.00024 -0.00389 -0.04423 -0.04814 0.42943 D79 3.04382 0.00050 -0.00196 0.01979 0.01776 3.06157 D80 -1.21794 0.00042 -0.00116 0.02129 0.02008 -1.19786 D81 0.92182 0.00054 -0.00203 0.01782 0.01568 0.93749 D82 0.90187 0.00008 -0.00141 0.01727 0.01585 0.91772 D83 2.92330 0.00000 -0.00061 0.01877 0.01818 2.94148 D84 -1.22013 0.00012 -0.00148 0.01530 0.01377 -1.20636 D85 -1.11722 -0.00015 -0.00358 0.01529 0.01168 -1.10553 D86 0.90422 -0.00024 -0.00278 0.01679 0.01401 0.91822 D87 3.04397 -0.00012 -0.00364 0.01332 0.00960 3.05357 D88 1.18460 -0.00004 0.00540 -0.01039 -0.00501 1.17959 D89 -1.90315 -0.00001 0.00799 -0.00281 0.00519 -1.89795 D90 -0.92596 0.00009 0.00563 -0.01167 -0.00607 -0.93203 D91 2.26948 0.00012 0.00823 -0.00410 0.00414 2.27361 D92 -2.97083 -0.00004 0.00429 -0.01335 -0.00912 -2.97994 D93 0.22461 -0.00001 0.00689 -0.00578 0.00109 0.22570 D94 -3.01931 0.00019 0.00273 0.01099 0.01376 -3.00555 D95 0.07095 0.00008 0.00326 0.00619 0.00946 0.08042 D96 0.06905 0.00017 0.00017 0.00359 0.00378 0.07283 D97 -3.12387 0.00006 0.00070 -0.00122 -0.00052 -3.12439 D98 3.03169 -0.00024 -0.00312 -0.01246 -0.01565 3.01604 D99 -0.07185 -0.00011 -0.00280 -0.00835 -0.01120 -0.08305 D100 -0.05680 -0.00018 -0.00058 -0.00483 -0.00542 -0.06222 D101 3.12285 -0.00005 -0.00025 -0.00073 -0.00097 3.12188 D102 -0.01361 0.00000 0.00009 0.00336 0.00343 -0.01017 D103 3.09246 -0.00014 0.00041 -0.00455 -0.00417 3.08830 D104 -3.10387 0.00012 -0.00045 0.00823 0.00779 -3.09607 D105 0.00220 -0.00003 -0.00014 0.00032 0.00019 0.00240 D106 -0.01094 0.00001 0.00073 -0.00088 -0.00017 -0.01111 D107 -3.10475 0.00017 -0.00064 0.00542 0.00479 -3.09995 D108 3.09271 -0.00011 0.00040 -0.00496 -0.00460 3.08811 D109 -0.00110 0.00005 -0.00096 0.00134 0.00037 -0.00073 D110 3.02440 -0.00024 0.00379 -0.00740 -0.00364 3.02076 D111 -0.05415 -0.00017 0.00004 -0.00901 -0.00899 -0.06314 D112 -0.08157 -0.00009 0.00347 0.00055 0.00401 -0.07756 D113 3.12306 -0.00002 -0.00028 -0.00106 -0.00134 3.12173 D114 -3.01215 0.00023 -0.00420 0.00629 0.00212 -3.01003 D115 0.06640 0.00016 -0.00045 0.00776 0.00733 0.07373 D116 0.08168 0.00007 -0.00285 0.00001 -0.00284 0.07884 D117 -3.12296 0.00000 0.00090 0.00148 0.00238 -3.12058 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.097576 0.001800 NO RMS Displacement 0.018476 0.001200 NO Predicted change in Energy=-1.422416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:31:13 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.403616 1.557055 1.755690 2 1 0 -0.506442 0.482278 1.440225 3 1 0 -1.371765 1.848088 2.248001 4 6 0 -0.220116 2.416786 0.511332 5 1 0 -0.319760 3.497702 0.794761 6 1 0 -1.061074 2.179814 -0.193212 7 6 0 1.102061 2.199012 -0.202485 8 1 0 1.507710 1.184868 0.059338 9 1 0 0.933583 2.213416 -1.311541 10 6 0 2.122175 3.261371 0.157064 11 1 0 2.179399 3.343401 1.278545 12 1 0 1.774873 4.257499 -0.224135 13 6 0 3.499897 2.963284 -0.400841 14 1 0 3.605447 3.443954 -1.407582 15 1 0 3.631214 1.858214 -0.545987 16 6 0 4.591448 3.479057 0.516104 17 1 0 5.535569 3.619580 -0.073232 18 1 0 4.295559 4.485447 0.912220 19 6 0 4.849746 2.525612 1.663941 20 1 0 3.898857 1.975104 1.903479 21 1 0 5.602205 1.754971 1.348401 22 6 0 5.337602 3.233789 2.913764 23 1 0 6.336737 3.699331 2.705066 24 1 0 4.630520 4.062923 3.177267 25 6 0 5.459638 2.277799 4.088582 26 1 0 5.621967 1.234149 3.707730 27 1 0 6.363581 2.553270 4.694311 28 6 0 4.257894 2.285189 5.024038 29 1 0 4.410724 1.489803 5.804184 30 1 0 4.225279 3.271896 5.563277 31 6 0 2.984530 2.053326 4.323778 32 6 0 2.714122 0.806328 3.742662 33 6 0 2.060676 3.097343 4.162913 34 6 0 1.585539 0.631648 2.942491 35 1 0 3.408468 -0.005174 3.873583 36 6 0 0.926006 2.918812 3.373302 37 1 0 2.246592 4.054155 4.618679 38 6 0 0.701820 1.697501 2.719777 39 1 0 1.415696 -0.316344 2.462437 40 1 0 0.243382 3.737130 3.224857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124827 0.000000 3 H 1.124447 1.807407 0.000000 4 C 1.523561 2.164982 2.160030 0.000000 5 H 2.167148 3.089378 2.437180 1.121892 0.000000 6 H 2.149023 2.420199 2.483161 1.122385 1.806230 7 C 2.552180 2.869312 3.499691 1.518260 2.168564 8 H 2.582498 2.541120 3.677156 2.169631 3.038040 9 H 3.409812 3.555662 4.256575 2.166852 2.767087 10 C 3.440919 4.034785 4.310104 2.514987 2.534868 11 H 3.176581 3.927583 3.973232 2.684196 2.550226 12 H 3.994737 4.714529 4.670979 2.812316 2.450087 13 C 4.676059 5.059216 5.656246 3.869008 4.037926 14 H 5.444195 5.812844 6.378299 4.401390 4.501161 15 H 4.654919 4.791496 5.730294 4.032700 4.482825 16 C 5.493754 5.985246 6.420236 4.927433 4.919142 17 H 6.547739 6.974175 7.499171 5.909005 5.920569 18 H 5.600818 6.274023 6.392067 4.983111 4.721292 19 C 5.342690 5.737074 6.285488 5.200371 5.331437 20 H 4.325261 4.674377 5.283397 4.370252 4.619988 21 H 6.022868 6.240493 7.032368 5.919300 6.197846 22 C 6.092139 6.625329 6.883241 6.109616 6.046947 23 H 7.136037 7.666705 7.940844 7.032050 6.928122 24 H 5.800240 6.498209 6.465017 5.774570 5.522778 25 C 6.351347 6.769919 7.088050 6.713840 6.763051 26 H 6.342112 6.577559 7.170775 6.763544 6.993796 27 H 7.444655 7.878788 8.143543 7.801347 7.795222 28 C 5.739508 6.228411 6.292098 6.358806 6.349164 29 H 6.290683 6.651148 6.797940 7.093537 7.176590 30 H 6.234186 6.868094 6.659218 6.783429 6.591442 31 C 4.280292 4.792699 4.829936 4.993657 5.045643 32 C 3.772524 3.972186 4.473672 4.652400 5.013786 33 C 3.773585 4.565270 4.124218 4.358809 4.143816 34 C 2.494316 2.579826 3.272260 3.515344 4.056744 35 H 4.632280 4.635231 5.378450 5.507926 5.970676 36 C 2.497788 3.424236 2.773536 3.123540 2.921630 37 H 4.632043 5.517253 4.855858 5.063194 4.638767 38 C 1.473492 2.138673 2.131901 2.498914 2.826665 39 H 2.705367 2.318907 3.535631 3.735330 4.509977 40 H 2.707358 3.786979 2.670473 3.053090 2.505957 6 7 8 9 10 6 H 0.000000 7 C 2.163241 0.000000 8 H 2.766288 1.123204 0.000000 9 H 2.287017 1.121873 1.807440 0.000000 10 C 3.380168 1.516085 2.167713 2.160500 0.000000 11 H 3.744419 2.159568 2.568442 3.088279 1.125932 12 H 3.515725 2.165760 3.097223 2.463432 1.121697 13 C 4.632429 2.524495 2.709860 2.824473 1.515992 14 H 4.984893 3.044516 3.414063 2.943179 2.163688 15 H 4.716507 2.575024 2.308481 2.826562 2.177229 16 C 5.843130 3.785591 3.870578 4.280433 2.504716 17 H 6.753001 4.657328 4.708401 4.968800 3.439856 18 H 5.935608 4.082742 4.403786 4.627107 2.606189 19 C 6.205352 4.199447 3.942278 4.928214 3.201822 20 H 5.388779 3.508174 3.121364 4.380182 2.803756 21 H 6.852470 4.780555 4.330311 5.392725 3.974812 22 C 7.190773 5.359251 5.197490 6.187871 4.235460 23 H 8.089287 6.173057 6.053256 6.894574 4.944356 24 H 6.877534 5.229427 5.268456 6.102247 4.006982 25 C 7.801478 6.116203 5.748656 7.046321 5.250039 26 H 7.795811 6.053948 5.499119 6.937794 5.381951 27 H 8.896789 7.196367 6.850911 8.103742 6.251203 28 C 7.451324 6.106001 5.781217 7.155121 5.403856 29 H 8.147727 6.894221 6.443891 7.952840 6.345539 30 H 7.891473 6.644515 6.483379 7.695373 5.800888 31 C 6.065156 4.904281 4.595723 5.999070 4.423181 32 C 5.624027 4.483580 3.894303 5.540323 4.385676 33 C 5.437188 4.558798 4.560993 5.658738 4.009677 34 C 4.385660 3.547006 2.936781 4.585175 3.868078 35 H 6.425714 5.176125 4.424652 6.158954 5.112473 36 C 4.149052 3.651761 3.785141 4.737657 3.448529 37 H 6.132545 5.291043 5.437494 6.346639 4.533211 38 C 3.438885 2.991876 2.826692 4.070800 3.321234 39 H 4.406548 3.677932 2.834958 4.568919 4.314383 40 H 3.976184 3.853545 4.258294 4.834976 3.628714 11 12 13 14 15 11 H 0.000000 12 H 1.804789 0.000000 13 C 2.169917 2.163777 0.000000 14 H 3.042860 2.326672 1.120586 0.000000 15 H 2.764500 3.050600 1.122270 1.804876 0.000000 16 C 2.533317 3.014469 1.516012 2.161943 2.162687 17 H 3.628698 3.817401 2.163795 2.353020 2.636754 18 H 2.432405 2.774369 2.161987 2.634852 3.077348 19 C 2.819231 4.002388 2.505389 3.438879 2.610369 20 H 2.284582 3.774570 2.538810 3.634107 2.466816 21 H 3.774068 4.835699 2.989910 3.799361 2.735721 22 C 3.558118 4.856690 3.799597 4.660318 4.095589 23 H 4.409661 5.449989 4.270372 4.943585 4.612907 24 H 3.182900 4.445460 3.910290 4.738643 4.440943 25 C 4.448796 6.008014 4.946250 5.916566 4.999842 26 H 4.711810 6.276970 4.936947 5.925876 4.737792 27 H 5.458859 6.939146 5.859126 6.755273 5.950601 28 C 4.412332 6.131780 5.519391 6.567660 5.621407 29 H 5.375504 7.137820 6.442288 7.515100 6.408434 30 H 4.748649 6.361607 6.015989 7.000476 6.298771 31 C 3.403817 5.196649 4.838972 5.930250 4.916389 32 C 3.576946 5.341184 4.736931 5.854617 4.509993 33 C 2.897278 4.546849 4.787189 5.791102 5.116226 34 C 3.236509 4.817693 4.503239 5.559877 4.225959 35 H 4.411098 6.134355 5.204882 6.310783 4.801503 36 C 2.477756 3.931184 4.568484 5.505635 4.878918 37 H 3.415580 4.869981 5.287377 6.207629 5.780408 38 C 2.639958 4.046190 4.378322 5.340060 4.390034 39 H 3.921552 5.316645 4.826822 5.823392 4.322943 40 H 2.773322 3.809434 4.934512 5.731397 5.406199 16 17 18 19 20 16 C 0.000000 17 H 1.121797 0.000000 18 H 1.121285 1.805122 0.000000 19 C 1.514367 2.164461 2.170981 0.000000 20 H 2.160177 3.048034 2.727963 1.124556 0.000000 21 H 2.164906 2.345687 3.058280 1.122340 1.804983 22 C 2.523029 3.018306 2.580441 1.517094 2.162163 23 H 2.808222 2.892606 2.828194 2.161643 3.091724 24 H 2.724742 3.403147 2.328339 2.168304 2.552813 25 C 3.867735 4.373424 4.039562 2.512421 2.702283 26 H 4.035847 4.471400 4.488337 2.537967 2.602584 27 H 4.631949 4.955006 4.723794 3.387565 3.768007 28 C 4.675259 5.421735 4.663646 3.420284 3.156414 29 H 5.652749 6.351790 5.737460 4.290367 3.963965 30 H 5.064677 5.797239 4.807283 4.018920 3.896452 31 C 4.371873 5.319271 4.390072 3.282806 2.588428 32 C 4.591134 5.516883 4.903902 3.440626 2.480369 33 C 4.455303 5.503865 4.181929 3.788224 3.121437 34 C 4.799019 5.798712 5.130105 3.984575 2.869820 35 H 4.981162 5.765479 5.451814 3.655773 2.836070 36 C 4.681123 5.798080 4.457034 4.297936 3.448015 37 H 4.760274 5.746325 4.257008 4.224137 3.797992 38 C 4.812413 5.904271 4.894370 4.359570 3.311262 39 H 5.317770 6.236543 5.809817 4.528467 3.424801 40 H 5.129290 6.236862 4.725294 5.012267 4.267701 21 22 23 24 25 21 H 0.000000 22 C 2.169627 0.000000 23 H 2.482059 1.121853 0.000000 24 H 3.100898 1.121099 1.807305 0.000000 25 C 2.793254 1.519542 2.168910 2.169009 0.000000 26 H 2.416213 2.170209 2.755605 3.044064 1.122766 27 H 3.523079 2.164737 2.295925 2.753902 1.122454 28 C 3.949508 2.553207 3.420383 2.590319 1.522932 29 H 4.619950 3.500731 4.265685 3.683741 2.159733 30 H 4.686381 2.873784 3.579152 2.546171 2.164855 31 C 3.974180 2.986399 4.070240 2.839410 2.496370 32 C 3.869552 3.669099 4.750728 3.820689 3.134126 33 C 4.718672 3.509591 4.557675 2.916837 3.497159 34 C 4.465040 4.566174 5.660471 4.593548 4.362566 35 H 3.779833 3.890205 4.864520 4.304380 3.076604 36 C 5.227005 4.446635 5.507427 3.882118 4.634257 37 H 5.219301 3.624097 4.529581 2.785831 3.709462 38 C 5.088983 4.887565 5.979952 4.608601 4.984697 39 H 4.801904 5.309284 6.356191 5.479421 5.072218 40 H 6.013902 5.128470 6.115602 4.399475 5.484979 26 27 28 29 30 26 H 0.000000 27 H 1.806492 0.000000 28 C 2.167498 2.148140 0.000000 29 H 2.434663 2.485242 1.124555 0.000000 30 H 3.089693 2.417408 1.124914 1.807838 0.000000 31 C 2.829600 3.435873 1.471591 2.131475 2.135586 32 C 2.939356 4.156440 2.492426 2.755988 3.417201 33 C 4.044931 4.369598 2.495775 3.286438 2.583988 34 C 4.152270 5.439778 3.769419 4.111859 4.561541 35 H 2.542244 3.993986 2.700155 2.639449 3.776431 36 C 5.000197 5.607665 3.771986 4.482690 3.975659 37 H 4.491705 4.382690 2.709038 3.558762 2.327960 38 C 5.039701 6.056951 4.277927 4.828320 4.793639 39 H 4.652687 6.139830 4.626864 4.837317 5.512208 40 H 5.952080 6.404502 4.632654 5.391673 4.641137 31 32 33 34 35 31 C 0.000000 32 C 1.402077 0.000000 33 C 1.403337 2.419163 0.000000 34 C 2.426170 1.394448 2.791923 0.000000 35 H 2.149377 1.076008 3.394976 2.143722 0.000000 36 C 2.426930 2.792198 1.393856 2.419029 3.868151 37 H 2.152867 3.396229 1.076001 3.867836 4.287572 38 C 2.812507 2.426900 2.426662 1.402357 3.399458 39 H 3.397230 2.141327 3.867929 1.076098 2.461565 40 H 3.399517 3.868110 2.142857 3.394869 4.944032 36 37 38 39 40 36 C 0.000000 37 H 2.141009 0.000000 38 C 1.403194 3.397936 0.000000 39 H 3.396425 4.943788 2.152072 0.000000 40 H 1.075944 2.460914 2.150664 4.287920 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): 0.7020946 0.4799882 0.3308896 Leave Link 202 at Thu May 7 12:31:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:31:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.386225782 ECS= 6.592484167 EG= 0.701788710 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.680498659 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 651.1203501675 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:31:13 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:31:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:31:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:31:14 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.480337944539997E-01 DIIS: error= 2.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.480337944539997E-01 IErMin= 1 ErrMin= 2.96D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 3.72D-04 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.15D-04 MaxDP=6.54D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.493994219009437E-01 Delta-E= -0.001365627447 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.493994219009437E-01 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 6.01D-05 BMatP= 3.72D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.592D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.585D+00 0.158D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.88D-04 MaxDP=4.74D-03 DE=-1.37D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.497040915686284E-01 Delta-E= -0.000304669668 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.497040915686284E-01 IErMin= 3 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 6.01D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.173D+00-0.555D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D+00-0.554D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=7.62D-04 DE=-3.05D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.497102789676092E-01 Delta-E= -0.000006187399 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.497102789676092E-01 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-01 0.184D+00-0.511D+00 0.138D+01 Coeff: -0.563D-01 0.184D+00-0.511D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=6.79D-05 DE=-6.19D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.497103940264196E-01 Delta-E= -0.000000115059 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.497103940264196E-01 IErMin= 5 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.169D-01-0.552D-01 0.157D+00-0.563D+00 0.144D+01 Coeff: 0.169D-01-0.552D-01 0.157D+00-0.563D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=2.16D-05 DE=-1.15D-07 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.497104007455391E-01 Delta-E= -0.000000006719 Rises=F Damp=F DIIS: error= 8.65D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.497104007455391E-01 IErMin= 6 ErrMin= 8.65D-07 ErrMax= 8.65D-07 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-02 0.122D-01-0.349D-01 0.142D+00-0.512D+00 0.140D+01 Coeff: -0.372D-02 0.122D-01-0.349D-01 0.142D+00-0.512D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=7.01D-06 DE=-6.72D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.497104011598140E-01 Delta-E= -0.000000000414 Rises=F Damp=F DIIS: error= 2.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.497104011598140E-01 IErMin= 7 ErrMin= 2.99D-07 ErrMax= 2.99D-07 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.335D-03 0.108D-02-0.931D-02 0.725D-01-0.459D+00 Coeff-Com: 0.139D+01 Coeff: 0.101D-03-0.335D-03 0.108D-02-0.931D-02 0.725D-01-0.459D+00 Coeff: 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=2.82D-06 DE=-4.14D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.497104012279124E-01 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.497104012279124E-01 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 6.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.423D-03-0.138D-02 0.383D-02-0.129D-01 0.272D-01 0.669D-01 Coeff-Com: -0.829D+00 0.175D+01 Coeff: 0.423D-03-0.138D-02 0.383D-02-0.129D-01 0.272D-01 0.669D-01 Coeff: -0.829D+00 0.175D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=2.01D-06 DE=-6.81D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.497104012499676E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.497104012499676E-01 IErMin= 9 ErrMin= 6.26D-08 ErrMax= 6.26D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-04 0.257D-03-0.740D-03 0.266D-02-0.756D-02 0.186D-01 Coeff-Com: 0.568D-01-0.589D+00 0.152D+01 Coeff: -0.780D-04 0.257D-03-0.740D-03 0.266D-02-0.756D-02 0.186D-01 Coeff: 0.568D-01-0.589D+00 0.152D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=9.14D-07 DE=-2.21D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.497104012520140E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.497104012520140E-01 IErMin=10 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.583D-05 0.184D-04-0.452D-04 0.211D-03-0.852D-03 0.273D-02 Coeff-Com: 0.118D-01 0.210D-02-0.344D+00 0.133D+01 Coeff: -0.583D-05 0.184D-04-0.452D-04 0.211D-03-0.852D-03 0.273D-02 Coeff: 0.118D-01 0.210D-02-0.344D+00 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=2.82D-07 DE=-2.05D-12 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 3: E=-0.497104012542877E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.59D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin=-0.497104012542877E-01 IErMin=11 ErrMin= 4.59D-09 ErrMax= 4.59D-09 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 4.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-06 0.224D-05-0.933D-05 0.312D-04-0.110D-04-0.116D-02 Coeff-Com: 0.525D-02-0.190D-02-0.306D-03-0.249D+00 0.125D+01 Coeff: -0.612D-06 0.224D-05-0.933D-05 0.312D-04-0.110D-04-0.116D-02 Coeff: 0.525D-02-0.190D-02-0.306D-03-0.249D+00 0.125D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=6.97D-08 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 12 Pass 2 IDiag 1: RMSDP=3.71D-09 MaxDP=6.97D-08 DE=-2.27D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.497104012543E-01 A.U. after 12 cycles Convg = 0.3710D-08 -V/T = 0.9997 KE=-1.436732069862D+02 PE=-1.099168715912D+03 EE= 5.916718623298D+02 Leave Link 502 at Thu May 7 12:31:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:31:15 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:31:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:31:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.50609712D-02 1.46597769D-02-4.20089441D-02 Cartesian Forces: Max 0.017091144 RMS 0.005280772 Leave Link 716 at Thu May 7 12:31:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:31:15 2009, MaxMem= 157286400 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 203.2208064776 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:31:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.420D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:31:16 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:31:16 2009, MaxMem= 157286400 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= -231.084775296841 Leave Link 401 at Thu May 7 12:31:17 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:31:21 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000011 CU -0.000010 UV -0.000011 TOTAL -230.774722 ITN= 1 MaxIt= 64 E= -230.7746896258 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747301201 DE=-4.05D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747360066 DE=-5.89D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747372415 DE=-1.23D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747375640 DE=-3.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747376660 DE=-1.02D-07 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747377034 DE=-3.74D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7747377188 DE=-1.54D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7747377258 DE=-6.96D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747377292 ( 1) 0.9384360 ( 3)-0.1533255 ( 69)-0.1483176 ( 28) 0.1385160 ( 24)-0.1157759 ( 21)-0.1115692 ( 64)-0.1112675 ( 101)-0.0420356 ( 29)-0.0415719 ( 60)-0.0390813 ( 110) 0.0336742 ( 31)-0.0335490 ( 11)-0.0332291 ( 26) 0.0331973 ( 40)-0.0328984 ( 14)-0.0328193 ( 78)-0.0318103 ( 105) 0.0262789 ( 154)-0.0258246 ( 98) 0.0142892 ( 171) 0.0141525 ( 57)-0.0135588 ( 74)-0.0133757 ( 150)-0.0123451 ( 32) 0.0111425 ( 112) 0.0109393 ( 93)-0.0109380 ( 126) 0.0107627 ( 157) 0.0103235 ( 116) 0.0101365 ( 153) 0.0097857 ( 135) 0.0092868 ( 158) 0.0089382 ( 114) 0.0075525 ( 67) 0.0074772 ( 55) 0.0072674 ( 66)-0.0071875 ( 146) 0.0071053 ( 122)-0.0070024 ( 84)-0.0062491 ( 51) 0.0062077 ( 61)-0.0057853 ( 139)-0.0057655 ( 175)-0.0048565 ( 108) 0.0042371 ( 119) 0.0039129 ( 133) 0.0018026 ( 162) 0.0017852 ( 36)-0.0003043 ( 13)-0.0003009 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195887D+01 2 0.833634D-07 0.189847D+01 3 -0.165200D-07 0.231823D-07 0.189539D+01 4 -0.394943D-06 0.371183D-07 0.534718D-06 0.105996D+00 5 0.304891D-06 0.511811D-07 0.651190D-06 0.711664D-07 0.384639D-01 6 -0.986393D-07 0.453604D-07 0.100808D-07 0.252176D-07 0.103259D-06 6 6 0.102805D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:31:44 2009, MaxMem= 157286400 cpu: 23.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:31:45 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 433038 TIMES. Leave Link 702 at Thu May 7 12:31:48 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876341 KCalc= 0 KAssym= 607993 1 0 177572 411894 46266 765 2 0 72716 266667 46788 1020 3 0 3080 18597 4881 135 4 0 99258 175649 30108 780 5 0 24150 59329 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:31:56 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.56565779D-02 2.00810226D-02-5.49404444D-02 Cartesian Forces: Max 0.013889756 RMS 0.002702515 Leave Link 716 at Thu May 7 12:31:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:31:56 2009, MaxMem= 157286400 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= 85.932333139 ECS= 2.333888127 EG= 0.202947025 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.469168291 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 119.7535901257 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:31:56 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:31:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:31:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:31:57 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.393856633371570E-01 DIIS: error= 5.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.393856633371570E-01 IErMin= 1 ErrMin= 5.10D-04 ErrMax= 5.10D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.39D-04 MaxDP=1.58D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.393365221006547E-01 Delta-E= -0.000049141237 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.393365221006547E-01 IErMin= 2 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.608D+00 0.161D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.606D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.84D-04 MaxDP=1.24D-03 DE=-4.91D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.393232920472428E-01 Delta-E= -0.000013230053 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.393232920472428E-01 IErMin= 3 ErrMin= 5.76D-05 ErrMax= 5.76D-05 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D+00-0.785D+00 0.153D+01 Coeff: 0.251D+00-0.785D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.52D-05 MaxDP=3.07D-04 DE=-1.32D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.393227099714721E-01 Delta-E= -0.000000582076 Rises=F Damp=F DIIS: error= 7.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.393227099714721E-01 IErMin= 4 ErrMin= 7.38D-06 ErrMax= 7.38D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 8.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.371D+00-0.806D+00 0.155D+01 Coeff: -0.116D+00 0.371D+00-0.806D+00 0.155D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=4.21D-05 DE=-5.82D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.393226949678933E-01 Delta-E= -0.000000015004 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.393226949678933E-01 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-01-0.944D-01 0.209D+00-0.506D+00 0.136D+01 Coeff: 0.295D-01-0.944D-01 0.209D+00-0.506D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=7.94D-06 DE=-1.50D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.393226942767626E-01 Delta-E= -0.000000000691 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.393226942767626E-01 IErMin= 6 ErrMin= 4.29D-07 ErrMax= 4.29D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 8.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.928D-02 0.296D-01-0.659D-01 0.180D+00-0.717D+00 0.158D+01 Coeff: -0.928D-02 0.296D-01-0.659D-01 0.180D+00-0.717D+00 0.158D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.79D-07 MaxDP=4.67D-06 DE=-6.91D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.393226941428821E-01 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.393226941428821E-01 IErMin= 7 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-02-0.403D-02 0.930D-02-0.368D-01 0.241D+00-0.985D+00 Coeff-Com: 0.177D+01 Coeff: 0.126D-02-0.403D-02 0.930D-02-0.368D-01 0.241D+00-0.985D+00 Coeff: 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.19D-07 MaxDP=2.58D-06 DE=-1.34D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.393226941095719E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 7.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.393226941095719E-01 IErMin= 8 ErrMin= 7.54D-08 ErrMax= 7.54D-08 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 2.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-03-0.156D-02 0.337D-02-0.265D-02-0.431D-01 0.374D+00 Coeff-Com: -0.111D+01 0.178D+01 Coeff: 0.482D-03-0.156D-02 0.337D-02-0.265D-02-0.431D-01 0.374D+00 Coeff: -0.111D+01 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.12D-06 DE=-3.33D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.393226941049676E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.393226941049676E-01 IErMin= 9 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03 0.811D-03-0.171D-02 0.209D-02 0.830D-02-0.101D+00 Coeff-Com: 0.356D+00-0.833D+00 0.157D+01 Coeff: -0.253D-03 0.811D-03-0.171D-02 0.209D-02 0.830D-02-0.101D+00 Coeff: 0.356D+00-0.833D+00 0.157D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.00D-07 DE=-4.60D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.393226941046407E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.30D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.393226941046407E-01 IErMin=10 ErrMin= 3.30D-09 ErrMax= 3.30D-09 EMaxC= 1.00D-01 BMatC= 1.17D-15 BMatP= 2.56D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-04-0.211D-03 0.426D-03-0.333D-03-0.322D-02 0.277D-01 Coeff-Com: -0.934D-01 0.232D+00-0.582D+00 0.142D+01 Coeff: 0.665D-04-0.211D-03 0.426D-03-0.333D-03-0.322D-02 0.277D-01 Coeff: -0.934D-01 0.232D+00-0.582D+00 0.142D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=4.17D-08 DE=-3.27D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=6.25D-09 MaxDP=4.17D-08 DE=-3.27D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.393226941046E-01 A.U. after 11 cycles Convg = 0.6251D-08 -V/T = 1.0008 KE=-4.958820701064D+01 PE=-1.690138622378D+02 EE= 9.888780181690D+01 Leave Link 502 at Thu May 7 12:31:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:31:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:31:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:31:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 4.02484724D-02 2.30995329D-02-6.35951216D-02 Cartesian Forces: Max 0.028884580 RMS 0.007234504 Leave Link 716 at Thu May 7 12:31:58 2009, MaxMem= 157286400 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: 0.039322694105 ONIOM: gridpoint 2 method: high system: model energy: -230.774737729193 ONIOM: gridpoint 3 method: low system: real energy: -0.049710401254 ONIOM: extrapolated energy = -230.863770824552 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 2.04690767D-02 1.16412666D-02-3.33542669D-02 ONIOM: Dipole moment (Debye): X= 0.0520 Y= 0.0296 Z= -0.0848 Tot= 0.1038 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:31:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.04690767D-02 1.16412666D-02-3.33542669D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034686 -0.000124792 -0.000604605 2 1 0.000067622 0.000427677 0.000109377 3 1 -0.000172095 0.000093587 -0.000031835 4 6 0.000011100 -0.000174458 0.000488223 5 1 -0.000197146 0.000132461 0.000261450 6 1 -0.000159085 0.000059161 -0.000016399 7 6 -0.000029727 -0.000346230 0.000254700 8 1 -0.000205838 0.000455890 -0.000070628 9 1 0.000126614 -0.000109181 0.000134345 10 6 -0.000986339 -0.000353011 0.000360661 11 1 -0.000405165 -0.000375923 -0.000664117 12 1 -0.000177540 0.000049289 0.000076565 13 6 -0.000819280 -0.000651845 -0.000532738 14 1 -0.000086339 -0.000119257 -0.000757343 15 1 -0.000218343 0.000221316 -0.000303900 16 6 0.001976269 0.001184021 -0.000231076 17 1 0.000007659 0.000211115 0.000274265 18 1 0.000273732 0.000793537 -0.000050658 19 6 0.000435064 -0.000025469 0.000861039 20 1 0.000255739 -0.000418293 0.001172776 21 1 -0.000093837 0.000461855 0.000335478 22 6 0.000262809 -0.002563488 0.000074824 23 1 -0.000264772 -0.000077517 0.000108278 24 1 -0.000382282 0.000467093 0.000011704 25 6 0.000237118 0.000093149 -0.000443988 26 1 -0.000245521 0.000265225 0.000262501 27 1 0.000111677 0.000001609 -0.000052889 28 6 0.001101367 0.001445177 0.001166501 29 1 0.000162155 -0.000040780 0.000068207 30 1 0.000225172 -0.000334694 -0.000095968 31 6 -0.001249387 0.000201777 -0.000914682 32 6 -0.000071339 -0.000283068 -0.000498742 33 6 0.000427078 -0.000163308 0.000048027 34 6 0.000274660 -0.000164367 -0.000238763 35 1 -0.000125156 -0.000016098 0.000027485 36 6 -0.000151559 -0.000127035 -0.000498740 37 1 0.000008315 -0.000023248 0.000072509 38 6 0.000170162 -0.000096569 -0.000193438 39 1 -0.000062608 0.000040396 0.000057410 40 1 0.000003730 -0.000015706 -0.000025816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563488 RMS 0.000506291 Leave Link 716 at Thu May 7 12:31:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003130844 RMS 0.000422579 Search for a local minimum. Step number 30 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42258D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -5.40D-05 DEPred=-1.42D-04 R= 3.80D-01 Trust test= 3.80D-01 RLast= 2.08D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00104 0.00165 0.00279 0.00336 0.00413 Eigenvalues --- 0.00596 0.01050 0.01099 0.01617 0.01705 Eigenvalues --- 0.01851 0.01882 0.01955 0.02166 0.02319 Eigenvalues --- 0.02364 0.02434 0.02741 0.03308 0.03564 Eigenvalues --- 0.03621 0.03922 0.03970 0.04257 0.04523 Eigenvalues --- 0.04680 0.04709 0.04779 0.04841 0.04862 Eigenvalues --- 0.04930 0.05034 0.05360 0.05556 0.05979 Eigenvalues --- 0.06359 0.06808 0.07091 0.08085 0.08152 Eigenvalues --- 0.08182 0.08246 0.08484 0.08619 0.08746 Eigenvalues --- 0.08992 0.09300 0.09356 0.09997 0.10279 Eigenvalues --- 0.12007 0.12171 0.12261 0.12391 0.12690 Eigenvalues --- 0.12865 0.13426 0.14248 0.15941 0.15993 Eigenvalues --- 0.16018 0.16063 0.16266 0.19361 0.20638 Eigenvalues --- 0.21453 0.22026 0.22473 0.22835 0.23164 Eigenvalues --- 0.24221 0.24516 0.25656 0.27672 0.28177 Eigenvalues --- 0.28517 0.28721 0.30298 0.31303 0.32622 Eigenvalues --- 0.34577 0.36409 0.36536 0.36859 0.37049 Eigenvalues --- 0.37103 0.37163 0.37198 0.37219 0.37227 Eigenvalues --- 0.37227 0.37229 0.37230 0.37231 0.37237 Eigenvalues --- 0.37247 0.37254 0.37290 0.37322 0.37352 Eigenvalues --- 0.37443 0.37739 0.38091 0.38571 0.40107 Eigenvalues --- 0.40571 0.43434 0.45405 0.46741 0.46944 Eigenvalues --- 0.49609 0.52540 0.58366 0.598181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-6.57710670D-05. DIIS coeffs: 0.61758 0.38464 -0.00222 Iteration 1 RMS(Cart)= 0.01285133 RMS(Int)= 0.00008233 Iteration 2 RMS(Cart)= 0.00013675 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12562 -0.00045 -0.00036 -0.00096 -0.00131 2.12430 R2 2.12490 0.00016 -0.00008 0.00033 0.00025 2.12514 R3 2.87911 -0.00098 -0.00028 -0.00226 -0.00254 2.87657 R4 2.78450 0.00033 -0.00005 0.00074 0.00069 2.78519 R5 2.12007 0.00021 0.00022 0.00024 0.00046 2.12053 R6 2.12100 0.00012 0.00017 -0.00019 -0.00002 2.12098 R7 2.86910 -0.00029 0.00015 -0.00054 -0.00039 2.86871 R8 2.12255 -0.00050 -0.00021 -0.00114 -0.00135 2.12120 R9 2.12003 -0.00015 0.00021 -0.00062 -0.00041 2.11962 R10 2.86499 -0.00037 -0.00276 0.00308 0.00032 2.86530 R11 2.12770 -0.00071 0.00025 -0.00202 -0.00177 2.12593 R12 2.11970 0.00007 -0.00016 0.00017 0.00002 2.11972 R13 2.86481 0.00116 0.00093 0.00086 0.00181 2.86662 R14 2.11760 0.00062 0.00006 0.00067 0.00072 2.11832 R15 2.12078 -0.00020 0.00039 -0.00114 -0.00075 2.12003 R16 2.86485 0.00313 0.00303 0.00256 0.00559 2.87043 R17 2.11989 -0.00011 0.00026 -0.00070 -0.00044 2.11944 R18 2.11892 0.00062 0.00049 0.00040 0.00089 2.11981 R19 2.86174 0.00211 0.00146 0.00186 0.00334 2.86507 R20 2.12510 0.00024 0.00057 -0.00122 -0.00065 2.12445 R21 2.12092 -0.00047 0.00009 -0.00101 -0.00092 2.12000 R22 2.86689 -0.00128 0.00084 -0.00247 -0.00163 2.86526 R23 2.12000 -0.00029 0.00073 -0.00195 -0.00122 2.11878 R24 2.11857 0.00059 0.00124 -0.00016 0.00108 2.11965 R25 2.87152 -0.00124 0.00097 -0.00373 -0.00275 2.86877 R26 2.12172 -0.00037 0.00016 -0.00092 -0.00075 2.12097 R27 2.12113 0.00006 0.00069 -0.00075 -0.00005 2.12108 R28 2.87793 -0.00035 0.00035 -0.00054 -0.00020 2.87773 R29 2.12510 0.00010 0.00069 -0.00052 0.00016 2.12526 R30 2.12578 -0.00035 -0.00022 -0.00087 -0.00109 2.12469 R31 2.78090 0.00228 0.00161 0.00205 0.00366 2.78456 R32 2.64954 0.00077 0.00031 0.00092 0.00124 2.65078 R33 2.65192 -0.00023 -0.00021 -0.00066 -0.00088 2.65104 R34 2.63513 0.00029 0.00022 -0.00021 0.00001 2.63514 R35 2.03336 -0.00007 -0.00004 -0.00017 -0.00021 2.03315 R36 2.63401 0.00048 0.00023 0.00012 0.00035 2.63435 R37 2.03335 0.00001 0.00009 -0.00015 -0.00006 2.03328 R38 2.65007 0.00022 0.00007 0.00020 0.00026 2.65033 R39 2.03353 -0.00005 0.00000 -0.00021 -0.00021 2.03332 R40 2.65165 -0.00012 0.00012 -0.00033 -0.00021 2.65144 R41 2.03324 -0.00001 -0.00002 0.00001 -0.00001 2.03323 A1 1.86648 0.00004 -0.00001 0.00016 0.00014 1.86662 A2 1.89772 0.00013 0.00057 0.00029 0.00087 1.89859 A3 1.92107 -0.00013 0.00052 -0.00043 0.00012 1.92119 A4 1.89150 -0.00031 0.00075 -0.00186 -0.00112 1.89039 A5 1.91219 0.00011 0.00156 -0.00004 0.00152 1.91371 A6 1.97169 0.00015 -0.00323 0.00178 -0.00148 1.97021 A7 1.90355 0.00002 -0.00043 -0.00121 -0.00167 1.90188 A8 1.87896 0.00017 0.00143 -0.00145 -0.00002 1.87893 A9 1.99100 -0.00065 -0.00310 0.00273 -0.00031 1.99068 A10 1.87073 -0.00013 -0.00008 -0.00018 -0.00025 1.87048 A11 1.91168 0.00033 0.00060 0.00089 0.00150 1.91318 A12 1.90401 0.00029 0.00174 -0.00098 0.00073 1.90474 A13 1.91179 0.00009 -0.00001 -0.00036 -0.00034 1.91145 A14 1.90939 0.00033 0.00142 -0.00020 0.00120 1.91059 A15 1.95406 -0.00066 -0.00169 0.00143 -0.00027 1.95379 A16 1.87158 -0.00013 -0.00004 -0.00106 -0.00110 1.87048 A17 1.91176 0.00024 -0.00016 0.00021 0.00003 1.91179 A18 1.90339 0.00015 0.00055 -0.00013 0.00044 1.90383 A19 1.89807 -0.00047 -0.00040 -0.00020 -0.00062 1.89746 A20 1.91066 -0.00027 -0.00026 0.00010 -0.00014 1.91052 A21 1.96756 0.00057 0.00063 0.00067 0.00132 1.96887 A22 1.86454 0.00011 -0.00017 -0.00017 -0.00034 1.86420 A23 1.91208 0.00004 -0.00146 -0.00012 -0.00156 1.91051 A24 1.90809 -0.00002 0.00159 -0.00032 0.00124 1.90933 A25 1.90909 -0.00022 0.00006 -0.00055 -0.00052 1.90857 A26 1.92575 -0.00052 -0.00222 -0.00055 -0.00275 1.92300 A27 1.94428 0.00098 0.00368 0.00114 0.00484 1.94911 A28 1.87042 -0.00004 -0.00121 -0.00084 -0.00205 1.86837 A29 1.90672 -0.00020 0.00029 0.00044 0.00075 1.90747 A30 1.90602 -0.00003 -0.00079 0.00029 -0.00053 1.90549 A31 1.90799 0.00005 -0.00179 0.00161 -0.00016 1.90783 A32 1.90607 0.00002 0.00209 0.00038 0.00247 1.90854 A33 1.94664 0.00023 0.00128 -0.00077 0.00050 1.94714 A34 1.87051 -0.00019 -0.00131 -0.00040 -0.00171 1.86880 A35 1.91082 -0.00012 -0.00118 -0.00092 -0.00213 1.90870 A36 1.92019 0.00000 0.00078 0.00012 0.00094 1.92113 A37 1.90227 0.00072 0.00434 0.00180 0.00615 1.90842 A38 1.91088 -0.00007 -0.00118 -0.00078 -0.00199 1.90888 A39 1.96642 0.00042 -0.00064 0.00224 0.00164 1.96806 A40 1.86571 0.00007 -0.00056 -0.00132 -0.00188 1.86383 A41 1.90175 -0.00090 -0.00032 0.00042 0.00007 1.90182 A42 1.91404 -0.00025 -0.00161 -0.00251 -0.00412 1.90992 A43 1.90376 -0.00005 0.00022 -0.00044 -0.00020 1.90357 A44 1.91351 -0.00022 -0.00296 0.00135 -0.00162 1.91189 A45 1.94882 0.00039 0.00418 0.00056 0.00472 1.95354 A46 1.87395 0.00004 -0.00053 -0.00067 -0.00120 1.87275 A47 1.91068 0.00000 -0.00006 -0.00060 -0.00067 1.91000 A48 1.91158 -0.00017 -0.00104 -0.00025 -0.00127 1.91031 A49 1.91150 0.00039 -0.00153 0.00190 0.00036 1.91186 A50 1.90445 0.00019 0.00035 -0.00184 -0.00151 1.90295 A51 1.99158 -0.00086 0.00257 0.00035 0.00298 1.99456 A52 1.86998 -0.00011 -0.00120 0.00094 -0.00026 1.86973 A53 1.90388 0.00004 -0.00070 -0.00108 -0.00182 1.90206 A54 1.87844 0.00039 0.00031 -0.00027 0.00005 1.87849 A55 1.89173 -0.00026 -0.00041 -0.00188 -0.00229 1.88944 A56 1.89819 0.00011 0.00024 0.00058 0.00083 1.89902 A57 1.97116 -0.00014 0.00132 0.00109 0.00240 1.97355 A58 1.86689 -0.00004 -0.00068 -0.00021 -0.00089 1.86599 A59 1.91375 0.00014 -0.00108 -0.00036 -0.00145 1.91231 A60 1.91901 0.00019 0.00049 0.00069 0.00120 1.92021 A61 2.09930 0.00043 0.00160 0.00010 0.00168 2.10098 A62 2.10247 0.00000 -0.00123 0.00010 -0.00111 2.10136 A63 2.07966 -0.00042 -0.00017 -0.00008 -0.00025 2.07942 A64 2.10057 0.00021 0.00030 0.00002 0.00033 2.10090 A65 2.08964 -0.00004 0.00024 -0.00004 0.00020 2.08984 A66 2.09164 -0.00016 -0.00046 -0.00003 -0.00050 2.09114 A67 2.10083 0.00019 0.00002 -0.00013 -0.00012 2.10071 A68 2.09352 -0.00014 -0.00009 0.00005 -0.00003 2.09349 A69 2.08806 -0.00004 0.00013 0.00010 0.00023 2.08829 A70 2.10127 0.00002 -0.00006 -0.00039 -0.00046 2.10081 A71 2.08758 0.00004 0.00026 0.00025 0.00051 2.08809 A72 2.09353 -0.00005 -0.00010 0.00020 0.00010 2.09364 A73 2.10062 0.00025 0.00032 0.00010 0.00043 2.10105 A74 2.09118 -0.00009 -0.00017 0.00022 0.00005 2.09123 A75 2.09019 -0.00015 -0.00007 -0.00043 -0.00050 2.08969 A76 2.09928 0.00054 0.00075 0.00136 0.00215 2.10143 A77 2.10314 -0.00031 -0.00072 -0.00141 -0.00217 2.10096 A78 2.07931 -0.00022 -0.00014 0.00016 0.00003 2.07934 D1 2.94845 -0.00009 0.00454 -0.01052 -0.00598 2.94247 D2 0.92421 -0.00004 0.00409 -0.00890 -0.00481 0.91940 D3 -1.19131 -0.00010 0.00285 -0.00837 -0.00551 -1.19682 D4 0.92555 -0.00004 0.00384 -0.00986 -0.00601 0.91954 D5 -1.09869 0.00001 0.00339 -0.00823 -0.00484 -1.10353 D6 3.06898 -0.00005 0.00216 -0.00771 -0.00555 3.06344 D7 -1.19674 -0.00006 0.00345 -0.00966 -0.00619 -1.20293 D8 3.06221 -0.00001 0.00299 -0.00804 -0.00502 3.05718 D9 0.94669 -0.00008 0.00176 -0.00751 -0.00573 0.94096 D10 0.18625 -0.00022 -0.00251 0.00381 0.00130 0.18755 D11 -3.01383 -0.00004 -0.00460 0.00597 0.00137 -3.01246 D12 2.23396 -0.00018 -0.00128 0.00372 0.00245 2.23641 D13 -0.96613 0.00000 -0.00337 0.00589 0.00253 -0.96360 D14 -1.93865 -0.00039 -0.00139 0.00251 0.00111 -1.93754 D15 1.14445 -0.00021 -0.00348 0.00468 0.00119 1.14564 D16 0.39912 -0.00003 -0.01097 0.01751 0.00656 0.40568 D17 2.44595 0.00006 -0.01020 0.01591 0.00573 2.45168 D18 -1.72518 0.00005 -0.00964 0.01655 0.00694 -1.71824 D19 2.53811 -0.00021 -0.01325 0.01854 0.00530 2.54340 D20 -1.69825 -0.00012 -0.01248 0.01694 0.00447 -1.69378 D21 0.41381 -0.00014 -0.01192 0.01757 0.00567 0.41949 D22 -1.70244 -0.00002 -0.01199 0.01826 0.00627 -1.69617 D23 0.34439 0.00007 -0.01121 0.01666 0.00545 0.34983 D24 2.45645 0.00005 -0.01066 0.01730 0.00665 2.46310 D25 0.88716 -0.00024 0.00167 0.00455 0.00624 0.89340 D26 -1.14409 0.00004 0.00224 0.00481 0.00707 -1.13702 D27 3.01122 -0.00013 -0.00004 0.00469 0.00469 3.01590 D28 -1.23715 -0.00008 0.00291 0.00391 0.00683 -1.23032 D29 3.01479 0.00020 0.00348 0.00417 0.00766 3.02245 D30 0.88691 0.00002 0.00120 0.00405 0.00528 0.89218 D31 3.00269 -0.00015 0.00274 0.00514 0.00788 3.01057 D32 0.97144 0.00013 0.00330 0.00540 0.00871 0.98015 D33 -1.15644 -0.00004 0.00102 0.00528 0.00633 -1.15011 D34 1.59682 -0.00025 0.00700 -0.01328 -0.00627 1.59055 D35 -0.45659 0.00025 0.00974 -0.01161 -0.00184 -0.45844 D36 -2.57667 -0.00002 0.00980 -0.01236 -0.00254 -2.57922 D37 -2.57025 -0.00043 0.00589 -0.01317 -0.00728 -2.57753 D38 1.65952 0.00006 0.00863 -0.01150 -0.00285 1.65667 D39 -0.46056 -0.00020 0.00869 -0.01225 -0.00355 -0.46411 D40 -0.53251 -0.00028 0.00576 -0.01364 -0.00787 -0.54038 D41 -2.58593 0.00021 0.00850 -0.01196 -0.00344 -2.58937 D42 1.57718 -0.00005 0.00856 -0.01272 -0.00414 1.57304 D43 -2.75217 -0.00010 -0.00475 0.00090 -0.00382 -2.75599 D44 -0.71072 -0.00029 -0.00615 0.00156 -0.00456 -0.71528 D45 1.41538 -0.00012 -0.00289 0.00148 -0.00136 1.41402 D46 -0.64109 0.00012 -0.00209 0.00124 -0.00084 -0.64193 D47 1.40036 -0.00007 -0.00349 0.00190 -0.00158 1.39877 D48 -2.75672 0.00009 -0.00023 0.00181 0.00162 -2.75511 D49 1.39949 -0.00006 -0.00383 0.00065 -0.00318 1.39631 D50 -2.84225 -0.00025 -0.00523 0.00131 -0.00392 -2.84616 D51 -0.71614 -0.00009 -0.00196 0.00122 -0.00072 -0.71686 D52 -0.51382 -0.00030 -0.00791 0.00123 -0.00667 -0.52049 D53 1.52132 0.00015 -0.00679 0.00023 -0.00656 1.51477 D54 -2.62698 0.00007 -0.01013 -0.00202 -0.01214 -2.63912 D55 -2.62780 -0.00043 -0.00570 0.00033 -0.00536 -2.63316 D56 -0.59266 0.00002 -0.00458 -0.00067 -0.00524 -0.59790 D57 1.54223 -0.00006 -0.00791 -0.00292 -0.01083 1.53140 D58 1.60410 -0.00012 -0.00386 0.00128 -0.00257 1.60154 D59 -2.64394 0.00033 -0.00274 0.00028 -0.00245 -2.64639 D60 -0.50906 0.00025 -0.00608 -0.00197 -0.00804 -0.51709 D61 -1.12461 0.00016 -0.00114 -0.01888 -0.02000 -1.14460 D62 0.92281 0.00005 -0.00333 -0.01918 -0.02249 0.90033 D63 3.04457 -0.00005 -0.00392 -0.01819 -0.02207 3.02250 D64 3.04512 -0.00039 -0.00600 -0.02292 -0.02892 3.01621 D65 -1.19064 -0.00050 -0.00819 -0.02321 -0.03140 -1.22205 D66 0.93112 -0.00061 -0.00878 -0.02223 -0.03099 0.90013 D67 1.00850 0.00018 -0.00424 -0.02016 -0.02439 0.98411 D68 3.05592 0.00007 -0.00643 -0.02045 -0.02688 3.02904 D69 -1.10551 -0.00003 -0.00702 -0.01946 -0.02646 -1.13197 D70 0.44625 -0.00004 0.01988 -0.00030 0.01959 0.46584 D71 2.48814 0.00015 0.01777 0.00085 0.01862 2.50676 D72 -1.69345 0.00022 0.02014 -0.00059 0.01958 -1.67387 D73 -1.66374 -0.00023 0.01691 0.00029 0.01722 -1.64652 D74 0.37815 -0.00004 0.01480 0.00145 0.01625 0.39440 D75 2.47975 0.00003 0.01717 0.00001 0.01720 2.49696 D76 2.56913 -0.00018 0.01818 0.00161 0.01980 2.58893 D77 -1.67217 0.00002 0.01607 0.00276 0.01883 -1.65334 D78 0.42943 0.00009 0.01845 0.00132 0.01979 0.44922 D79 3.06157 -0.00001 -0.00677 0.01385 0.00708 3.06865 D80 -1.19786 -0.00014 -0.00767 0.01289 0.00523 -1.19263 D81 0.93749 0.00009 -0.00597 0.01492 0.00896 0.94646 D82 0.91772 0.00005 -0.00605 0.01195 0.00590 0.92362 D83 2.94148 -0.00008 -0.00694 0.01099 0.00405 2.94552 D84 -1.20636 0.00015 -0.00525 0.01302 0.00778 -1.19858 D85 -1.10553 -0.00004 -0.00443 0.01155 0.00712 -1.09841 D86 0.91822 -0.00017 -0.00533 0.01059 0.00527 0.92349 D87 3.05357 0.00005 -0.00363 0.01262 0.00901 3.06258 D88 1.17959 -0.00027 0.00186 -0.01074 -0.00889 1.17069 D89 -1.89795 -0.00043 -0.00207 -0.01289 -0.01497 -1.91293 D90 -0.93203 0.00005 0.00226 -0.00881 -0.00655 -0.93857 D91 2.27361 -0.00011 -0.00167 -0.01096 -0.01262 2.26099 D92 -2.97994 -0.00009 0.00344 -0.00875 -0.00531 -2.98525 D93 0.22570 -0.00026 -0.00049 -0.01090 -0.01139 0.21431 D94 -3.00555 -0.00044 -0.00529 0.00168 -0.00361 -3.00916 D95 0.08042 -0.00018 -0.00365 0.00065 -0.00300 0.07742 D96 0.07283 -0.00026 -0.00145 0.00381 0.00236 0.07519 D97 -3.12439 0.00000 0.00019 0.00278 0.00297 -3.12142 D98 3.01604 0.00054 0.00602 0.00029 0.00632 3.02236 D99 -0.08305 0.00020 0.00431 -0.00022 0.00410 -0.07895 D100 -0.06222 0.00034 0.00208 -0.00184 0.00025 -0.06197 D101 3.12188 0.00000 0.00037 -0.00235 -0.00197 3.11990 D102 -0.01017 -0.00010 -0.00131 -0.00233 -0.00365 -0.01382 D103 3.08830 0.00027 0.00159 -0.00081 0.00078 3.08908 D104 -3.09607 -0.00036 -0.00298 -0.00131 -0.00429 -3.10036 D105 0.00240 0.00001 -0.00007 0.00021 0.00014 0.00254 D106 -0.01111 -0.00006 0.00006 -0.00160 -0.00154 -0.01266 D107 -3.09995 -0.00030 -0.00183 0.00088 -0.00095 -3.10090 D108 3.08811 0.00028 0.00175 -0.00109 0.00066 3.08877 D109 -0.00073 0.00004 -0.00013 0.00139 0.00126 0.00052 D110 3.02076 0.00055 0.00135 0.00097 0.00233 3.02308 D111 -0.06314 0.00038 0.00344 -0.00112 0.00232 -0.06081 D112 -0.07756 0.00017 -0.00157 -0.00056 -0.00213 -0.07969 D113 3.12173 0.00000 0.00052 -0.00265 -0.00213 3.11959 D114 -3.01003 -0.00049 -0.00077 0.00091 0.00015 -3.00988 D115 0.07373 -0.00029 -0.00280 0.00310 0.00030 0.07403 D116 0.07884 -0.00025 0.00111 -0.00154 -0.00043 0.07841 D117 -3.12058 -0.00004 -0.00092 0.00064 -0.00028 -3.12086 Item Value Threshold Converged? Maximum Force 0.003131 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.089071 0.001800 NO RMS Displacement 0.012849 0.001200 NO Predicted change in Energy=-7.052577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:31:58 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.408878 1.552183 1.752756 2 1 0 -0.512127 0.477688 1.438950 3 1 0 -1.376641 1.844260 2.245505 4 6 0 -0.227331 2.410725 0.508936 5 1 0 -0.333178 3.491176 0.792849 6 1 0 -1.066423 2.169748 -0.196458 7 6 0 1.096982 2.197952 -0.201987 8 1 0 1.502639 1.183723 0.056411 9 1 0 0.932866 2.216138 -1.311422 10 6 0 2.114690 3.259961 0.166021 11 1 0 2.172636 3.331297 1.287256 12 1 0 1.763534 4.258638 -0.204868 13 6 0 3.494570 2.971293 -0.394100 14 1 0 3.596013 3.455701 -1.399898 15 1 0 3.627659 1.867694 -0.545591 16 6 0 4.591075 3.484841 0.523075 17 1 0 5.533169 3.627098 -0.068638 18 1 0 4.299130 4.490841 0.924409 19 6 0 4.855870 2.525246 1.666629 20 1 0 3.908695 1.973843 1.916965 21 1 0 5.602907 1.754546 1.340262 22 6 0 5.363530 3.223744 2.912959 23 1 0 6.372716 3.663808 2.700836 24 1 0 4.677654 4.072247 3.173275 25 6 0 5.464316 2.274699 4.093527 26 1 0 5.620082 1.227440 3.721107 27 1 0 6.365751 2.545598 4.704974 28 6 0 4.255480 2.296448 5.019403 29 1 0 4.401404 1.507931 5.807925 30 1 0 4.222923 3.287308 5.549748 31 6 0 2.983508 2.059704 4.314191 32 6 0 2.714622 0.810040 3.736525 33 6 0 2.057186 3.100731 4.152214 34 6 0 1.586563 0.631133 2.936540 35 1 0 3.409439 -0.000427 3.870426 36 6 0 0.921297 2.917086 3.365210 37 1 0 2.240768 4.058619 4.606587 38 6 0 0.699299 1.694260 2.714013 39 1 0 1.417453 -0.318577 2.459881 40 1 0 0.235897 3.733001 3.216381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124133 0.000000 3 H 1.124578 1.807051 0.000000 4 C 1.522216 2.163947 2.158117 0.000000 5 H 2.164913 3.087164 2.431329 1.122134 0.000000 6 H 2.147834 2.417617 2.483015 1.122375 1.806252 7 C 2.550618 2.870751 3.497732 1.518054 2.169673 8 H 2.582101 2.543458 3.676777 2.168665 3.039227 9 H 3.410323 3.560163 4.257211 2.167400 2.767046 10 C 3.435496 4.032562 4.303238 2.514728 2.537406 11 H 3.169566 3.920975 3.965714 2.685718 2.559122 12 H 3.984541 4.709178 4.657709 2.808531 2.445535 13 C 4.675443 5.062782 5.653885 3.870692 4.041136 14 H 5.440750 5.814157 6.372832 4.399270 4.499770 15 H 4.655703 4.796701 5.730077 4.033343 4.485013 16 C 5.499711 5.993703 6.424322 4.936696 4.931641 17 H 6.552150 6.981204 7.501949 5.915785 5.930822 18 H 5.611346 6.286361 6.400317 4.998835 4.740771 19 C 5.354609 5.749758 6.296271 5.214624 5.350021 20 H 4.341220 4.691550 5.297122 4.390914 4.643212 21 H 6.029317 6.247700 7.038580 5.925652 6.209078 22 C 6.120529 6.651080 6.912190 6.139874 6.084313 23 H 7.165740 7.690564 7.973118 7.066489 6.974183 24 H 5.851615 6.546951 6.517604 5.823937 5.577859 25 C 6.363618 6.781880 7.099236 6.727752 6.781241 26 H 6.350450 6.585921 7.177185 6.775724 7.010028 27 H 7.456411 7.889764 8.153864 7.816243 7.815017 28 C 5.742921 6.233587 6.294423 6.360264 6.351922 29 H 6.291673 6.655233 6.796303 7.093624 7.176385 30 H 6.235493 6.871195 6.659994 6.781072 6.589970 31 C 4.280982 4.794710 4.830815 4.991259 5.044737 32 C 3.773906 3.975075 4.475621 4.651302 5.014260 33 C 3.773177 4.565471 4.123763 4.355296 4.141452 34 C 2.496290 2.582794 3.275635 3.514317 4.057174 35 H 4.634076 4.638895 5.380501 5.508118 5.972433 36 C 2.496463 3.422841 2.772221 3.119943 2.918960 37 H 4.631111 5.516830 4.854249 5.059428 4.635923 38 C 1.473858 2.138548 2.133430 2.496864 2.825914 39 H 2.708367 2.323707 3.539884 3.736387 4.511975 40 H 2.704423 3.783632 2.666500 3.048484 2.501167 6 7 8 9 10 6 H 0.000000 7 C 2.163595 0.000000 8 H 2.763379 1.122491 0.000000 9 H 2.289640 1.121655 1.805960 0.000000 10 C 3.382223 1.516253 2.167345 2.160813 0.000000 11 H 3.747280 2.158553 2.564361 3.087675 1.124996 12 H 3.517412 2.165809 3.097005 2.467039 1.121707 13 C 4.635104 2.526538 2.714066 2.823839 1.516948 14 H 4.983999 3.043366 3.415396 2.938825 2.164424 15 H 4.716729 2.575162 2.312127 2.823087 2.175746 16 C 5.852733 3.793480 3.879608 4.284564 2.512079 17 H 6.759794 4.662617 4.714964 4.969719 3.446135 18 H 5.952560 4.096323 4.417104 4.637343 2.619541 19 C 6.218603 4.210473 3.954320 4.935007 3.210249 20 H 5.408949 3.527877 3.142460 4.397357 2.817509 21 H 6.856666 4.783148 4.334318 5.390156 3.976528 22 C 7.219672 5.381316 5.218048 6.204147 4.254637 23 H 8.122026 6.197458 6.071364 6.912737 4.971837 24 H 6.925967 5.265605 5.304633 6.130342 4.033878 25 C 7.814444 6.126250 5.760505 7.053435 5.255097 26 H 7.806702 6.065558 5.512281 6.947940 5.390506 27 H 8.910809 7.208263 6.863942 8.113064 6.259707 28 C 7.452778 6.103173 5.783388 7.150214 5.391350 29 H 8.147867 6.893067 6.448865 7.950938 6.334804 30 H 7.889550 6.636314 6.480876 7.684239 5.781860 31 C 6.063003 4.896321 4.592276 5.989752 4.404858 32 C 5.622585 4.478274 3.892529 5.534757 4.371559 33 C 5.434575 4.549293 4.556099 5.647824 3.989786 34 C 4.384216 3.541887 2.933861 4.580911 3.855571 35 H 6.425149 5.173478 4.425473 6.156146 5.101874 36 C 4.146688 3.643201 3.780298 4.728884 3.431699 37 H 6.129811 5.281355 5.432675 6.334680 4.513577 38 C 3.437253 2.985786 2.822915 4.065838 3.308628 39 H 4.406533 3.677113 2.835635 4.569719 4.307420 40 H 3.973320 3.844878 4.253101 4.825727 3.613631 11 12 13 14 15 11 H 0.000000 12 H 1.803818 0.000000 13 C 2.168887 2.165537 0.000000 14 H 3.043399 2.330404 1.120969 0.000000 15 H 2.760173 3.050847 1.121871 1.803499 0.000000 16 C 2.540944 3.020538 1.518969 2.165369 2.164575 17 H 3.635812 3.824597 2.166077 2.356735 2.637036 18 H 2.449117 2.785395 2.166751 2.639752 3.081019 19 C 2.827257 4.008701 2.509721 3.443338 2.614344 20 H 2.291967 3.784730 2.550966 3.646265 2.480813 21 H 3.775674 4.837219 2.988908 3.798688 2.733286 22 C 3.582775 4.873583 3.807017 4.666760 4.100450 23 H 4.444034 5.481012 4.282748 4.956753 4.615263 24 H 3.221985 4.465275 3.916370 4.739619 4.448877 25 C 4.452719 6.008993 4.950145 5.921405 5.006034 26 H 4.715371 6.282866 4.949117 5.940260 4.752304 27 H 5.466291 6.944167 5.867321 6.765294 5.960297 28 C 4.397507 6.111709 5.508213 6.556385 5.616684 29 H 5.359898 7.118877 6.436527 7.509671 6.410559 30 H 4.730163 6.333062 5.996640 6.979896 6.286716 31 C 3.381833 5.171609 4.822881 5.913948 4.906045 32 C 3.556600 5.322779 4.726669 5.844588 4.504307 33 C 2.876538 4.517869 4.769884 5.772342 5.104521 34 C 3.217841 4.801933 4.495553 5.551645 4.221420 35 H 4.393499 6.120185 5.198514 6.305231 4.799865 36 C 2.460754 3.905711 4.555994 5.490944 4.870316 37 H 3.398764 4.839200 5.268887 6.186926 5.767890 38 C 2.624166 4.028461 4.370895 5.330843 4.385247 39 H 3.907292 5.307688 4.825232 5.821442 4.324078 40 H 2.762942 3.783506 4.922877 5.716407 5.397764 16 17 18 19 20 16 C 0.000000 17 H 1.121562 0.000000 18 H 1.121756 1.804175 0.000000 19 C 1.516132 2.164247 2.173571 0.000000 20 H 2.166031 3.052014 2.733658 1.124212 0.000000 21 H 2.164607 2.344422 3.059425 1.121855 1.803062 22 C 2.525154 3.013535 2.587047 1.516231 2.161203 23 H 2.819382 2.894162 2.852969 2.160261 3.088986 24 H 2.715898 3.382316 2.318599 2.166784 2.563769 25 C 3.869770 4.376910 4.038843 2.514521 2.692191 26 H 4.047484 4.486433 4.496245 2.547391 2.596323 27 H 4.638958 4.964898 4.727321 3.392889 3.759923 28 C 4.662817 5.412142 4.646099 3.413782 3.138384 29 H 5.645687 6.348681 5.723367 4.288566 3.949608 30 H 5.044006 5.779140 4.779964 4.007489 3.875699 31 C 4.357505 5.307229 4.374003 3.275981 2.570999 32 C 4.582783 5.509926 4.895605 3.436763 2.468004 33 C 4.442835 5.493187 4.168625 3.787076 3.113566 34 C 4.795368 5.795049 5.128745 3.986063 2.869616 35 H 4.974748 5.760676 5.444451 3.650741 2.821880 36 C 4.676254 5.793513 4.454657 4.303438 3.451328 37 H 4.746392 5.734444 4.240531 4.222954 3.789767 38 C 4.811685 5.902991 4.897175 4.366306 3.318685 39 H 5.318749 6.237057 5.813109 4.532029 3.428736 40 H 5.126700 6.234072 4.726237 5.020413 4.274642 21 22 23 24 25 21 H 0.000000 22 C 2.165461 0.000000 23 H 2.467600 1.121209 0.000000 24 H 3.096412 1.121672 1.806449 0.000000 25 C 2.805394 1.518086 2.166658 2.167229 0.000000 26 H 2.438557 2.168906 2.746507 3.046509 1.122368 27 H 3.539631 2.162325 2.294998 2.743434 1.122426 28 C 3.955413 2.554360 3.424634 2.596128 1.522827 29 H 4.632973 3.500075 4.264725 3.686924 2.157979 30 H 4.687589 2.873618 3.588825 2.543724 2.164951 31 C 3.974749 2.997156 4.082009 2.867429 2.499865 32 C 3.869930 3.677083 4.753766 3.848732 3.135839 33 C 4.721380 3.533099 4.587739 2.961252 3.506324 34 C 4.465555 4.581229 5.670973 4.631646 4.367710 35 H 3.780604 3.889793 4.855468 4.322159 3.073839 36 C 5.231577 4.475713 5.542288 3.934648 4.645657 37 H 5.223181 3.649251 4.567358 2.827187 3.719794 38 C 5.092760 4.912631 6.005577 4.657580 4.994532 39 H 4.803063 5.322108 6.361767 5.515177 5.076512 40 H 6.019876 5.161785 6.158825 4.454902 5.498399 26 27 28 29 30 26 H 0.000000 27 H 1.805978 0.000000 28 C 2.165753 2.148066 0.000000 29 H 2.432829 2.480305 1.124642 0.000000 30 H 3.088533 2.419812 1.124335 1.806846 0.000000 31 C 2.827708 3.439240 1.473528 2.132164 2.137700 32 C 2.935328 4.157018 2.495881 2.760974 3.420468 33 C 4.048369 4.379206 2.496274 3.282338 2.584246 34 C 4.152156 5.443636 3.772890 4.115452 4.564483 35 H 2.533159 3.989799 2.703990 2.648214 3.780354 36 C 5.006011 5.619169 3.773370 4.479254 3.976180 37 H 4.496600 4.394816 2.708271 3.552122 2.326674 38 C 5.044428 6.066085 4.280639 4.828311 4.795322 39 H 4.652198 6.142442 4.630756 4.842467 5.515464 40 H 5.960036 6.418796 4.633747 5.386880 4.641079 31 32 33 34 35 31 C 0.000000 32 C 1.402732 0.000000 33 C 1.402870 2.419149 0.000000 34 C 2.426971 1.394453 2.792536 0.000000 35 H 2.149996 1.075898 3.394874 2.143335 0.000000 36 C 2.426599 2.791690 1.394040 2.419074 3.867554 37 H 2.152398 3.396294 1.075968 3.868423 4.287607 38 C 2.812779 2.426706 2.427023 1.402496 3.399134 39 H 3.398119 2.141552 3.868451 1.075989 2.461476 40 H 3.399187 3.867600 2.143045 3.394731 4.943443 36 37 38 39 40 36 C 0.000000 37 H 2.141289 0.000000 38 C 1.403084 3.398258 0.000000 39 H 3.396366 4.944293 2.152171 0.000000 40 H 1.075937 2.461342 2.150252 4.287616 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): 0.7045556 0.4782842 0.3305845 Leave Link 202 at Thu May 7 12:31:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:31:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.277926048 ECS= 6.590931262 EG= 0.702108520 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.570965830 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 651.0108173381 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:31:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:31:59 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:31:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:32:00 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.491607535079766E-01 DIIS: error= 2.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.491607535079766E-01 IErMin= 1 ErrMin= 2.53D-03 ErrMax= 2.53D-03 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.61D-04 MaxDP=5.26D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.497092860528028E-01 Delta-E= -0.000548532545 Rises=F Damp=F DIIS: error= 1.10D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.497092860528028E-01 IErMin= 2 ErrMin= 1.10D-03 ErrMax= 1.10D-03 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 Coeff-Com: -0.577D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.570D+00 0.157D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.77D-04 MaxDP=3.81D-03 DE=-5.49D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498267876699856E-01 Delta-E= -0.000117501617 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498267876699856E-01 IErMin= 3 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: 0.177D+00-0.567D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.176D+00-0.567D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=6.40D-04 DE=-1.18D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498291402464019E-01 Delta-E= -0.000002352576 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498291402464019E-01 IErMin= 4 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 8.80D-09 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.745D-01 0.243D+00-0.652D+00 0.148D+01 Coeff: -0.745D-01 0.243D+00-0.652D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.10D-06 MaxDP=7.34D-05 DE=-2.35D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498291954073693E-01 Delta-E= -0.000000055161 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498291954073693E-01 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 5.26D-10 BMatP= 8.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-01-0.818D-01 0.225D+00-0.650D+00 0.148D+01 Coeff: 0.250D-01-0.818D-01 0.225D+00-0.650D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.99D-05 DE=-5.52D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498292000869469E-01 Delta-E= -0.000000004680 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498292000869469E-01 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 7.39D-11 BMatP= 5.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-02 0.210D-01-0.585D-01 0.196D+00-0.689D+00 0.154D+01 Coeff: -0.642D-02 0.210D-01-0.585D-01 0.196D+00-0.689D+00 0.154D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.21D-07 MaxDP=1.03D-05 DE=-4.68D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498292010174737E-01 Delta-E= -0.000000000931 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498292010174737E-01 IErMin= 7 ErrMin= 5.55D-07 ErrMax= 5.55D-07 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 7.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.385D-02-0.106D-01 0.210D-01 0.501D-01-0.731D+00 Coeff-Com: 0.167D+01 Coeff: -0.116D-02 0.385D-02-0.106D-01 0.210D-01 0.501D-01-0.731D+00 Coeff: 0.167D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=7.27D-06 DE=-9.31D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498292012943011E-01 Delta-E= -0.000000000277 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498292012943011E-01 IErMin= 8 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-03-0.111D-02 0.311D-02-0.942D-02 0.390D-01-0.192D-01 Coeff-Com: -0.481D+00 0.147D+01 Coeff: 0.337D-03-0.111D-02 0.311D-02-0.942D-02 0.390D-01-0.192D-01 Coeff: -0.481D+00 0.147D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.79D-07 MaxDP=3.14D-06 DE=-2.77D-10 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498292013369337E-01 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498292013369337E-01 IErMin= 9 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 4.01D-13 BMatP= 3.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.987D-04 0.307D-03-0.100D-02 0.883D-03 0.246D-01 Coeff-Com: -0.480D-01-0.194D+00 0.122D+01 Coeff: 0.293D-04-0.987D-04 0.307D-03-0.100D-02 0.883D-03 0.246D-01 Coeff: -0.480D-01-0.194D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=6.31D-07 DE=-4.26D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498292013375021E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.31D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.498292013375021E-01 IErMin=10 ErrMin= 7.31D-09 ErrMax= 7.31D-09 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 4.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-05 0.213D-04-0.640D-04 0.151D-03-0.332D-03-0.269D-02 Coeff-Com: 0.134D-01 0.491D-02-0.255D+00 0.124D+01 Coeff: -0.646D-05 0.213D-04-0.640D-04 0.151D-03-0.332D-03-0.269D-02 Coeff: 0.134D-01 0.491D-02-0.255D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.21D-09 MaxDP=8.51D-08 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=6.21D-09 MaxDP=8.51D-08 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498292013375E-01 A.U. after 11 cycles Convg = 0.6213D-08 -V/T = 0.9997 KE=-1.436685443902D+02 PE=-1.098957701118D+03 EE= 5.915655989691D+02 Leave Link 502 at Thu May 7 12:32:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:32:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:32:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:32:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.37177360D-02 1.26798618D-02-3.64567107D-02 Cartesian Forces: Max 0.017036753 RMS 0.005199247 Leave Link 716 at Thu May 7 12:32:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:32:01 2009, MaxMem= 157286400 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 203.2052314403 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:32:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.418D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:32:01 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:32:01 2009, MaxMem= 157286400 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= -231.084738563904 Leave Link 401 at Thu May 7 12:32:02 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:32:07 2009, MaxMem= 157286400 cpu: 4.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000003 CU -0.000012 UV -0.000003 TOTAL -230.774797 ITN= 1 MaxIt= 64 E= -230.7747783413 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748020174 DE=-2.37D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7748043591 DE=-2.34D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748047235 DE=-3.64D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748048043 DE=-8.09D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748048267 DE=-2.24D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7748048338 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 -230.7748048363 ( 1) 0.9384316 ( 3)-0.1533062 ( 69)-0.1483352 ( 28) 0.1385207 ( 24)-0.1157951 ( 21)-0.1115706 ( 64)-0.1112727 ( 101)-0.0420364 ( 29)-0.0415761 ( 60)-0.0390814 ( 110) 0.0336765 ( 31)-0.0335463 ( 11)-0.0332329 ( 26) 0.0331946 ( 40)-0.0329076 ( 14)-0.0328213 ( 78)-0.0318162 ( 105) 0.0262791 ( 154)-0.0258279 ( 98) 0.0142891 ( 171) 0.0141534 ( 57)-0.0135300 ( 74)-0.0133474 ( 150)-0.0123466 ( 32) 0.0111186 ( 112) 0.0109169 ( 93)-0.0109149 ( 126) 0.0107418 ( 157) 0.0103237 ( 116) 0.0101377 ( 153) 0.0097863 ( 135) 0.0092864 ( 158) 0.0089403 ( 114) 0.0075372 ( 67) 0.0074760 ( 55) 0.0072554 ( 66)-0.0071757 ( 146) 0.0071068 ( 122)-0.0069883 ( 84)-0.0062361 ( 51) 0.0061944 ( 61)-0.0057733 ( 139)-0.0057535 ( 175)-0.0048569 ( 108) 0.0042296 ( 119) 0.0039061 ( 133) 0.0018027 ( 162) 0.0017856 ( 70) 0.0008847 ( 113) 0.0008695 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 -0.843802D-07 0.189846D+01 3 -0.104217D-06 -0.112210D-07 0.189540D+01 4 0.318840D-06 0.360123D-06 -0.572666D-06 0.105992D+00 5 -0.270728D-06 0.875686D-07 -0.664118D-06 0.654279D-07 0.384658D-01 6 0.101543D-06 -0.481725D-06 0.141039D-06 -0.106399D-07 -0.982276D-07 6 6 0.102825D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:32:26 2009, MaxMem= 157286400 cpu: 19.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:32:27 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432969 TIMES. Leave Link 702 at Thu May 7 12:32:30 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876525 KCalc= 0 KAssym= 608334 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:32:38 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39202650D-02 1.95178242D-02-5.27481566D-02 Cartesian Forces: Max 0.013177564 RMS 0.002614000 Leave Link 716 at Thu May 7 12:32:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:32:38 2009, MaxMem= 157286400 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= 85.927249272 ECS= 2.332882077 EG= 0.202954191 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.463085540 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 119.7475073750 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:32:38 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:32:38 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:32:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:32:39 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392527976419785E-01 DIIS: error= 4.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392527976419785E-01 IErMin= 1 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.88D-04 MaxDP=9.58D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392182624376574E-01 Delta-E= -0.000034535204 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392182624376574E-01 IErMin= 2 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.516D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.515D+00 0.152D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=6.70D-04 DE=-3.45D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392113082446599E-01 Delta-E= -0.000006954193 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392113082446599E-01 IErMin= 3 ErrMin= 3.09D-05 ErrMax= 3.09D-05 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D+00-0.666D+00 0.147D+01 Coeff: 0.197D+00-0.666D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=1.63D-04 DE=-6.95D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392110328786401E-01 Delta-E= -0.000000275366 Rises=F Damp=F DIIS: error= 7.56D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392110328786401E-01 IErMin= 4 ErrMin= 7.56D-06 ErrMax= 7.56D-06 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 4.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.386D+00-0.971D+00 0.170D+01 Coeff: -0.112D+00 0.386D+00-0.971D+00 0.170D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.58D-06 MaxDP=5.49D-05 DE=-2.75D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392110123200951E-01 Delta-E= -0.000000020559 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392110123200951E-01 IErMin= 5 ErrMin= 1.69D-06 ErrMax= 1.69D-06 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-01-0.168D+00 0.429D+00-0.874D+00 0.156D+01 Coeff: 0.487D-01-0.168D+00 0.429D+00-0.874D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=1.62D-05 DE=-2.06D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392110102637844E-01 Delta-E= -0.000000002056 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392110102637844E-01 IErMin= 6 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 3.73D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.133D+00-0.340D+00 0.735D+00-0.179D+01 0.230D+01 Coeff: -0.385D-01 0.133D+00-0.340D+00 0.735D+00-0.179D+01 0.230D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.36D-05 DE=-2.06D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392110096281186E-01 Delta-E= -0.000000000636 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392110096281186E-01 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 3.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-02-0.115D-01 0.293D-01-0.668D-01 0.218D+00-0.506D+00 Coeff-Com: 0.133D+01 Coeff: 0.333D-02-0.115D-01 0.293D-01-0.668D-01 0.218D+00-0.506D+00 Coeff: 0.133D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=2.66D-06 DE=-6.36D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392110096002085E-01 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 4.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392110096002085E-01 IErMin= 8 ErrMin= 4.27D-08 ErrMax= 4.27D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-03-0.130D-02 0.343D-02-0.684D-02-0.301D-02 0.914D-01 Coeff-Com: -0.566D+00 0.148D+01 Coeff: 0.371D-03-0.130D-02 0.343D-02-0.684D-02-0.301D-02 0.914D-01 Coeff: -0.566D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.16D-08 MaxDP=5.07D-07 DE=-2.79D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392110095989295E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392110095989295E-01 IErMin= 9 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03 0.112D-02-0.292D-02 0.603D-02-0.693D-02-0.226D-01 Coeff-Com: 0.201D+00-0.689D+00 0.151D+01 Coeff: -0.323D-03 0.112D-02-0.292D-02 0.603D-02-0.693D-02-0.226D-01 Coeff: 0.201D+00-0.689D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=1.07D-07 DE=-1.28D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392110095988443E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.10D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.392110095988443E-01 IErMin=10 ErrMin= 3.10D-09 ErrMax= 3.10D-09 EMaxC= 1.00D-01 BMatC= 4.33D-16 BMatP= 1.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.615D-03 0.158D-02-0.329D-02 0.518D-02 0.432D-02 Coeff-Com: -0.677D-01 0.243D+00-0.651D+00 0.147D+01 Coeff: 0.177D-03-0.615D-03 0.158D-02-0.329D-02 0.518D-02 0.432D-02 Coeff: -0.677D-01 0.243D+00-0.651D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=2.15D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=3.51D-09 MaxDP=2.15D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392110095988E-01 A.U. after 11 cycles Convg = 0.3510D-08 -V/T = 1.0008 KE=-4.958756274286D+01 PE=-1.690042734580D+02 EE= 9.888353983553D+01 Leave Link 502 at Thu May 7 12:32:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:32:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:32:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:32:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.88802481D-02 2.24413931D-02-6.08014919D-02 Cartesian Forces: Max 0.028165779 RMS 0.007173858 Leave Link 716 at Thu May 7 12:32:40 2009, MaxMem= 157286400 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: 0.039211009599 ONIOM: gridpoint 2 method: high system: model energy: -230.774804836302 ONIOM: gridpoint 3 method: low system: real energy: -0.049829201338 ONIOM: extrapolated energy = -230.863845047238 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.87577530D-02 9.75629295D-03-2.84033754D-02 ONIOM: Dipole moment (Debye): X= 0.0477 Y= 0.0248 Z= -0.0722 Tot= 0.0900 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:32:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.87577530D-02 9.75629295D-03-2.84033754D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182978 -0.000474468 0.000280696 2 1 0.000047121 -0.000004984 0.000040779 3 1 -0.000058011 -0.000012427 0.000152591 4 6 -0.000115653 0.000422554 -0.000147643 5 1 -0.000039305 0.000123706 0.000023301 6 1 -0.000119914 0.000089816 -0.000149411 7 6 0.000262078 0.000071660 0.000036816 8 1 0.000007386 0.000031000 0.000072459 9 1 0.000009037 0.000024954 0.000011894 10 6 0.000185167 -0.000141553 0.000070526 11 1 -0.000227593 -0.000241258 -0.000174694 12 1 -0.000041405 -0.000006149 -0.000062823 13 6 -0.000183172 -0.000032963 0.000522836 14 1 0.000027769 0.000023309 -0.000306784 15 1 0.000015972 -0.000016166 -0.000132570 16 6 0.000007900 -0.000002138 -0.000062216 17 1 -0.000047078 0.000130012 0.000062064 18 1 -0.000024326 0.000138096 -0.000207572 19 6 0.000552803 0.000074303 -0.000206147 20 1 -0.000105072 0.000074734 0.000545530 21 1 0.000090954 0.000004059 -0.000020075 22 6 -0.000854444 -0.000825543 0.000067452 23 1 0.000207899 0.000124829 -0.000013569 24 1 -0.000219834 0.000370477 0.000081041 25 6 0.000062554 -0.000567952 -0.000152366 26 1 -0.000131826 -0.000009216 -0.000002588 27 1 0.000157067 0.000022460 0.000114652 28 6 -0.000038809 0.000650679 0.000234664 29 1 0.000023149 -0.000086702 0.000106372 30 1 0.000069277 -0.000038968 -0.000152428 31 6 0.000103299 0.000136113 -0.000011139 32 6 0.000196359 0.000060363 -0.000340431 33 6 0.000234087 -0.000117134 0.000065910 34 6 -0.000011076 -0.000002702 0.000040329 35 1 0.000001265 -0.000022014 0.000009672 36 6 -0.000076330 -0.000041984 -0.000343501 37 1 -0.000001547 0.000015780 0.000038791 38 6 -0.000154372 0.000043158 -0.000079401 39 1 -0.000002185 -0.000004846 -0.000018006 40 1 0.000007830 0.000017104 0.000004986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854444 RMS 0.000207039 Leave Link 716 at Thu May 7 12:32:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000456637 RMS 0.000131744 Search for a local minimum. Step number 31 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13174D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -7.42D-05 DEPred=-7.05D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.5227D+00 3.3751D-01 Trust test= 1.05D+00 RLast= 1.13D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00104 0.00180 0.00292 0.00327 0.00399 Eigenvalues --- 0.00607 0.01046 0.01107 0.01617 0.01713 Eigenvalues --- 0.01861 0.01885 0.01954 0.02160 0.02321 Eigenvalues --- 0.02366 0.02432 0.02727 0.03255 0.03562 Eigenvalues --- 0.03617 0.03923 0.03969 0.04265 0.04510 Eigenvalues --- 0.04671 0.04698 0.04763 0.04842 0.04861 Eigenvalues --- 0.04923 0.05030 0.05301 0.05550 0.05978 Eigenvalues --- 0.06317 0.06813 0.07081 0.08142 0.08180 Eigenvalues --- 0.08213 0.08276 0.08474 0.08648 0.08761 Eigenvalues --- 0.08999 0.09299 0.09458 0.09941 0.10408 Eigenvalues --- 0.12084 0.12220 0.12319 0.12446 0.12635 Eigenvalues --- 0.12788 0.13410 0.14243 0.15965 0.15998 Eigenvalues --- 0.16023 0.16069 0.16549 0.19302 0.20585 Eigenvalues --- 0.21459 0.22035 0.22304 0.22861 0.23187 Eigenvalues --- 0.24139 0.24418 0.25485 0.27634 0.28252 Eigenvalues --- 0.28422 0.29147 0.30241 0.31309 0.32858 Eigenvalues --- 0.35429 0.36222 0.36477 0.36742 0.37025 Eigenvalues --- 0.37060 0.37158 0.37206 0.37211 0.37227 Eigenvalues --- 0.37228 0.37230 0.37231 0.37234 0.37238 Eigenvalues --- 0.37243 0.37258 0.37278 0.37308 0.37368 Eigenvalues --- 0.37450 0.37696 0.38090 0.39438 0.40377 Eigenvalues --- 0.40890 0.43371 0.45160 0.46155 0.47037 Eigenvalues --- 0.49729 0.52691 0.54928 0.590861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-9.36644725D-06. DIIS coeffs: 1.06775 -0.07195 -0.03551 0.03970 Iteration 1 RMS(Cart)= 0.00536452 RMS(Int)= 0.00001621 Iteration 2 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12430 -0.00001 -0.00018 -0.00002 -0.00020 2.12411 R2 2.12514 0.00011 -0.00001 0.00060 0.00058 2.12573 R3 2.87657 0.00039 -0.00018 0.00119 0.00101 2.87758 R4 2.78519 -0.00011 0.00012 -0.00090 -0.00078 2.78441 R5 2.12053 0.00013 0.00000 0.00059 0.00059 2.12112 R6 2.12098 0.00016 -0.00004 0.00047 0.00043 2.12141 R7 2.86871 0.00004 0.00021 0.00034 0.00055 2.86926 R8 2.12120 -0.00001 -0.00006 -0.00023 -0.00029 2.12091 R9 2.11962 -0.00001 -0.00009 -0.00017 -0.00026 2.11936 R10 2.86530 -0.00042 0.00031 -0.00109 -0.00078 2.86453 R11 2.12593 -0.00020 -0.00013 -0.00111 -0.00123 2.12470 R12 2.11972 0.00003 -0.00002 0.00036 0.00035 2.12006 R13 2.86662 -0.00019 0.00033 -0.00169 -0.00135 2.86526 R14 2.11832 0.00029 0.00006 0.00129 0.00135 2.11967 R15 2.12003 0.00004 -0.00003 -0.00031 -0.00034 2.11969 R16 2.87043 0.00002 0.00041 -0.00054 -0.00013 2.87030 R17 2.11944 -0.00006 -0.00009 -0.00018 -0.00027 2.11917 R18 2.11981 0.00006 0.00001 0.00054 0.00056 2.12037 R19 2.86507 0.00030 0.00012 0.00115 0.00126 2.86634 R20 2.12445 0.00017 -0.00007 0.00032 0.00025 2.12470 R21 2.12000 0.00006 -0.00018 0.00017 0.00000 2.11999 R22 2.86526 -0.00040 -0.00034 0.00026 -0.00008 2.86519 R23 2.11878 0.00024 -0.00007 0.00036 0.00028 2.11906 R24 2.11965 0.00043 0.00014 0.00108 0.00123 2.12088 R25 2.86877 -0.00015 -0.00037 0.00099 0.00062 2.86939 R26 2.12097 -0.00001 -0.00017 -0.00020 -0.00037 2.12060 R27 2.12108 0.00019 -0.00008 0.00062 0.00054 2.12162 R28 2.87773 -0.00033 0.00011 0.00023 0.00033 2.87806 R29 2.12526 0.00014 -0.00009 0.00043 0.00034 2.12561 R30 2.12469 -0.00011 -0.00019 -0.00028 -0.00046 2.12422 R31 2.78456 -0.00002 0.00035 0.00012 0.00047 2.78503 R32 2.65078 0.00012 0.00009 0.00075 0.00085 2.65163 R33 2.65104 -0.00012 -0.00005 -0.00057 -0.00061 2.65043 R34 2.63514 0.00010 -0.00001 -0.00005 -0.00006 2.63507 R35 2.03315 0.00002 -0.00001 -0.00002 -0.00004 2.03311 R36 2.63435 0.00023 0.00003 0.00040 0.00044 2.63479 R37 2.03328 0.00003 0.00000 0.00005 0.00005 2.03334 R38 2.65033 0.00005 0.00000 0.00000 -0.00001 2.65033 R39 2.03332 0.00001 -0.00002 -0.00001 -0.00003 2.03329 R40 2.65144 -0.00008 -0.00006 -0.00007 -0.00012 2.65132 R41 2.03323 0.00001 0.00000 0.00007 0.00007 2.03330 A1 1.86662 0.00000 0.00015 0.00016 0.00032 1.86694 A2 1.89859 0.00011 0.00000 0.00063 0.00063 1.89922 A3 1.92119 -0.00004 -0.00005 0.00009 0.00004 1.92123 A4 1.89039 0.00000 0.00013 0.00041 0.00054 1.89093 A5 1.91371 -0.00009 0.00011 -0.00136 -0.00125 1.91246 A6 1.97021 0.00002 -0.00032 0.00009 -0.00023 1.96998 A7 1.90188 0.00012 -0.00007 0.00000 -0.00007 1.90181 A8 1.87893 0.00021 0.00018 0.00060 0.00078 1.87971 A9 1.99068 -0.00045 -0.00068 0.00020 -0.00047 1.99021 A10 1.87048 -0.00011 0.00003 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1.90747 -0.00009 0.00000 0.00066 0.00066 1.90814 A30 1.90549 0.00005 0.00000 0.00088 0.00089 1.90638 A31 1.90783 -0.00007 0.00033 0.00049 0.00082 1.90865 A32 1.90854 -0.00012 0.00006 -0.00101 -0.00095 1.90759 A33 1.94714 0.00018 -0.00035 -0.00007 -0.00043 1.94671 A34 1.86880 -0.00005 -0.00022 -0.00112 -0.00134 1.86746 A35 1.90870 -0.00006 -0.00009 -0.00025 -0.00034 1.90836 A36 1.92113 0.00011 0.00028 0.00191 0.00220 1.92333 A37 1.90842 0.00023 0.00032 0.00171 0.00204 1.91045 A38 1.90888 -0.00013 -0.00014 -0.00077 -0.00090 1.90798 A39 1.96806 0.00025 0.00036 0.00134 0.00171 1.96977 A40 1.86383 0.00012 0.00020 -0.00002 0.00018 1.86401 A41 1.90182 -0.00042 -0.00063 -0.00222 -0.00286 1.89896 A42 1.90992 -0.00007 -0.00013 -0.00012 -0.00025 1.90967 A43 1.90357 -0.00012 -0.00029 0.00118 0.00090 1.90447 A44 1.91189 0.00008 0.00008 0.00043 0.00051 1.91240 A45 1.95354 0.00010 0.00047 -0.00165 -0.00120 1.95234 A46 1.87275 -0.00001 0.00002 -0.00155 -0.00153 1.87122 A47 1.91000 -0.00005 -0.00018 0.00080 0.00062 1.91063 A48 1.91031 0.00000 -0.00012 0.00079 0.00068 1.91099 A49 1.91186 0.00014 0.00000 0.00187 0.00187 1.91374 A50 1.90295 0.00016 -0.00010 0.00073 0.00064 1.90358 A51 1.99456 -0.00046 -0.00023 -0.00310 -0.00334 1.99121 A52 1.86973 -0.00004 0.00018 0.00015 0.00033 1.87006 A53 1.90206 0.00017 0.00017 -0.00053 -0.00036 1.90170 A54 1.87849 0.00005 0.00000 0.00105 0.00105 1.87954 A55 1.88944 -0.00006 -0.00015 0.00098 0.00084 1.89027 A56 1.89902 0.00010 0.00000 -0.00008 -0.00007 1.89895 A57 1.97355 -0.00020 -0.00002 -0.00229 -0.00234 1.97122 A58 1.86599 0.00001 0.00008 0.00046 0.00054 1.86653 A59 1.91231 0.00008 0.00000 0.00059 0.00059 1.91290 A60 1.92021 0.00009 0.00010 0.00049 0.00059 1.92080 A61 2.10098 0.00002 0.00017 0.00071 0.00088 2.10185 A62 2.10136 0.00007 -0.00010 -0.00054 -0.00064 2.10072 A63 2.07942 -0.00009 -0.00006 -0.00025 -0.00031 2.07910 A64 2.10090 0.00004 0.00001 0.00039 0.00040 2.10130 A65 2.08984 -0.00001 0.00007 0.00033 0.00040 2.09024 A66 2.09114 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0.89340 -0.00008 -0.00093 -0.00139 -0.00232 0.89108 D26 -1.13702 0.00000 -0.00083 -0.00167 -0.00249 -1.13951 D27 3.01590 0.00003 -0.00101 -0.00269 -0.00370 3.01220 D28 -1.23032 -0.00003 -0.00050 -0.00114 -0.00164 -1.23196 D29 3.02245 0.00005 -0.00040 -0.00142 -0.00181 3.02063 D30 0.89218 0.00007 -0.00058 -0.00245 -0.00302 0.88916 D31 3.01057 -0.00008 -0.00061 -0.00100 -0.00161 3.00895 D32 0.98015 0.00000 -0.00051 -0.00128 -0.00179 0.97836 D33 -1.15011 0.00003 -0.00069 -0.00230 -0.00299 -1.15311 D34 1.59055 -0.00006 0.00078 -0.01084 -0.01006 1.58049 D35 -0.45844 0.00003 0.00123 -0.01024 -0.00901 -0.46745 D36 -2.57922 -0.00011 0.00099 -0.01099 -0.01000 -2.58922 D37 -2.57753 -0.00015 0.00039 -0.01212 -0.01172 -2.58926 D38 1.65667 -0.00006 0.00084 -0.01152 -0.01068 1.64599 D39 -0.46411 -0.00019 0.00060 -0.01227 -0.01167 -0.47578 D40 -0.54038 -0.00001 0.00063 -0.01162 -0.01099 -0.55138 D41 -2.58937 0.00009 0.00108 -0.01102 -0.00995 -2.59932 D42 1.57304 -0.00005 0.00083 -0.01177 -0.01094 1.56210 D43 -2.75599 0.00009 0.00129 0.00203 0.00332 -2.75268 D44 -0.71528 -0.00008 0.00124 0.00038 0.00163 -0.71365 D45 1.41402 0.00009 0.00140 0.00206 0.00347 1.41749 D46 -0.64193 0.00007 0.00146 0.00152 0.00298 -0.63895 D47 1.39877 -0.00010 0.00142 -0.00012 0.00129 1.40007 D48 -2.75511 0.00008 0.00158 0.00155 0.00313 -2.75197 D49 1.39631 -0.00001 0.00106 0.00121 0.00228 1.39859 D50 -2.84616 -0.00017 0.00102 -0.00043 0.00059 -2.84557 D51 -0.71686 0.00000 0.00118 0.00125 0.00243 -0.71443 D52 -0.52049 -0.00022 -0.00126 0.00186 0.00060 -0.51989 D53 1.51477 -0.00001 -0.00092 0.00238 0.00146 1.51623 D54 -2.63912 -0.00001 -0.00093 0.00258 0.00166 -2.63746 D55 -2.63316 -0.00020 -0.00139 0.00147 0.00008 -2.63308 D56 -0.59790 0.00001 -0.00104 0.00198 0.00094 -0.59696 D57 1.53140 0.00001 -0.00106 0.00219 0.00113 1.53253 D58 1.60154 -0.00017 -0.00123 0.00185 0.00062 1.60216 D59 -2.64639 0.00003 -0.00089 0.00237 0.00148 -2.64491 D60 -0.51709 0.00003 -0.00090 0.00258 0.00168 -0.51542 D61 -1.14460 0.00006 -0.00027 -0.00222 -0.00249 -1.14710 D62 0.90033 0.00002 -0.00037 -0.00316 -0.00353 0.89680 D63 3.02250 0.00014 -0.00015 -0.00296 -0.00311 3.01939 D64 3.01621 -0.00011 -0.00048 -0.00372 -0.00420 3.01201 D65 -1.22205 -0.00014 -0.00057 -0.00466 -0.00523 -1.22728 D66 0.90013 -0.00002 -0.00035 -0.00446 -0.00481 0.89532 D67 0.98411 0.00002 -0.00029 -0.00237 -0.00266 0.98145 D68 3.02904 -0.00002 -0.00039 -0.00332 -0.00370 3.02534 D69 -1.13197 0.00011 -0.00017 -0.00311 -0.00328 -1.13525 D70 0.46584 -0.00023 0.00055 -0.00949 -0.00894 0.45690 D71 2.50676 -0.00010 0.00071 -0.00783 -0.00711 2.49965 D72 -1.67387 -0.00023 0.00048 -0.00802 -0.00752 -1.68139 D73 -1.64652 -0.00010 0.00073 -0.01044 -0.00971 -1.65623 D74 0.39440 0.00002 0.00089 -0.00878 -0.00788 0.38652 D75 2.49696 -0.00011 0.00067 -0.00897 -0.00829 2.48866 D76 2.58893 -0.00006 0.00088 -0.00949 -0.00861 2.58031 D77 -1.65334 0.00007 0.00104 -0.00783 -0.00679 -1.66013 D78 0.44922 -0.00006 0.00082 -0.00802 -0.00720 0.44202 D79 3.06865 -0.00002 0.00004 0.00834 0.00837 3.07702 D80 -1.19263 0.00001 0.00005 0.00937 0.00942 -1.18320 D81 0.94646 0.00006 0.00016 0.00839 0.00855 0.95500 D82 0.92362 -0.00001 0.00007 0.00848 0.00855 0.93217 D83 2.94552 0.00002 0.00008 0.00951 0.00960 2.95512 D84 -1.19858 0.00006 0.00019 0.00853 0.00872 -1.18985 D85 -1.09841 -0.00007 -0.00023 0.00802 0.00778 -1.09063 D86 0.92349 -0.00005 -0.00022 0.00905 0.00883 0.93233 D87 3.06258 0.00000 -0.00011 0.00807 0.00796 3.07053 D88 1.17069 -0.00019 0.00042 -0.00727 -0.00685 1.16385 D89 -1.91293 -0.00025 0.00045 -0.00569 -0.00524 -1.91817 D90 -0.93857 -0.00003 0.00063 -0.00741 -0.00678 -0.94535 D91 2.26099 -0.00010 0.00066 -0.00583 -0.00517 2.25582 D92 -2.98525 -0.00014 0.00048 -0.00861 -0.00813 -2.99339 D93 0.21431 -0.00020 0.00051 -0.00703 -0.00653 0.20778 D94 -3.00916 -0.00026 0.00021 -0.00098 -0.00077 -3.00993 D95 0.07742 -0.00010 0.00036 0.00210 0.00246 0.07988 D96 0.07519 -0.00019 0.00018 -0.00255 -0.00237 0.07282 D97 -3.12142 -0.00004 0.00033 0.00053 0.00087 -3.12055 D98 3.02236 0.00026 -0.00009 -0.00037 -0.00047 3.02189 D99 -0.07895 0.00009 -0.00020 -0.00093 -0.00113 -0.08008 D100 -0.06197 0.00020 -0.00007 0.00115 0.00108 -0.06090 D101 3.11990 0.00003 -0.00018 0.00059 0.00042 3.12032 D102 -0.01382 0.00001 -0.00025 0.00205 0.00180 -0.01202 D103 3.08908 0.00014 0.00015 0.00130 0.00144 3.09052 D104 -3.10036 -0.00015 -0.00041 -0.00106 -0.00146 -3.10182 D105 0.00254 -0.00002 -0.00002 -0.00181 -0.00183 0.00071 D106 -0.01266 -0.00001 0.00003 0.00078 0.00081 -0.01185 D107 -3.10090 -0.00015 -0.00020 0.00018 -0.00003 -3.10093 D108 3.08877 0.00015 0.00014 0.00133 0.00146 3.09024 D109 0.00052 0.00002 -0.00010 0.00073 0.00063 0.00115 D110 3.02308 0.00024 0.00088 -0.00139 -0.00051 3.02257 D111 -0.06081 0.00017 0.00020 -0.00012 0.00008 -0.06074 D112 -0.07969 0.00011 0.00049 -0.00063 -0.00015 -0.07984 D113 3.11959 0.00004 -0.00019 0.00064 0.00044 3.12004 D114 -3.00988 -0.00024 -0.00078 -0.00005 -0.00083 -3.01071 D115 0.07403 -0.00017 -0.00010 -0.00127 -0.00136 0.07267 D116 0.07841 -0.00011 -0.00055 0.00055 0.00001 0.07842 D117 -3.12086 -0.00003 0.00014 -0.00067 -0.00053 -3.12139 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.026159 0.001800 NO RMS Displacement 0.005364 0.001200 NO Predicted change in Energy=-1.603962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:32:40 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.407115 1.549422 1.751603 2 1 0 -0.506764 0.475647 1.434556 3 1 0 -1.375306 1.836620 2.247076 4 6 0 -0.229193 2.413531 0.510464 5 1 0 -0.333869 3.493066 0.799489 6 1 0 -1.070561 2.176497 -0.193917 7 6 0 1.092859 2.202239 -0.205717 8 1 0 1.495343 1.184700 0.043816 9 1 0 0.926317 2.229981 -1.314455 10 6 0 2.115556 3.256794 0.168157 11 1 0 2.173819 3.318778 1.289277 12 1 0 1.768147 4.259512 -0.195850 13 6 0 3.494301 2.967458 -0.392472 14 1 0 3.594384 3.449444 -1.400363 15 1 0 3.628392 1.863955 -0.542427 16 6 0 4.590281 3.484654 0.523167 17 1 0 5.531523 3.629907 -0.068900 18 1 0 4.295520 4.490873 0.922711 19 6 0 4.859230 2.525311 1.666852 20 1 0 3.915100 1.969444 1.919402 21 1 0 5.609376 1.758189 1.339196 22 6 0 5.364101 3.223149 2.914635 23 1 0 6.373039 3.665486 2.705284 24 1 0 4.677050 4.071543 3.175008 25 6 0 5.463435 2.271513 4.093662 26 1 0 5.611383 1.223363 3.721153 27 1 0 6.367793 2.536679 4.703831 28 6 0 4.255028 2.301440 5.020157 29 1 0 4.399189 1.517911 5.814215 30 1 0 4.223992 3.296004 5.543089 31 6 0 2.983749 2.061812 4.314152 32 6 0 2.716500 0.811348 3.736370 33 6 0 2.057096 3.101747 4.149874 34 6 0 1.588619 0.630199 2.936696 35 1 0 3.410865 0.000857 3.872293 36 6 0 0.921968 2.916325 3.361777 37 1 0 2.239286 4.060171 4.603742 38 6 0 0.700650 1.692395 2.712567 39 1 0 1.420415 -0.320296 2.461321 40 1 0 0.236246 3.731718 3.211294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124029 0.000000 3 H 1.124887 1.807430 0.000000 4 C 1.522750 2.164807 2.159218 0.000000 5 H 2.165558 3.088369 2.433909 1.122447 0.000000 6 H 2.149054 2.421298 2.483310 1.122603 1.806356 7 C 2.550920 2.868869 3.498815 1.518348 2.170766 8 H 2.582422 2.538769 3.676952 2.168366 3.040660 9 H 3.412025 3.562088 4.258721 2.167769 2.766263 10 C 3.433116 4.026799 4.304058 2.515177 2.540490 11 H 3.163161 3.910246 3.963642 2.683373 2.561009 12 H 3.983582 4.706493 4.660428 2.809963 2.448798 13 C 4.672144 5.055262 5.653237 3.871245 4.043751 14 H 5.436632 5.805140 6.372035 4.398195 4.502491 15 H 4.652615 4.789090 5.728793 4.036283 4.489349 16 C 5.498012 5.988707 6.424648 4.937083 4.931904 17 H 6.550578 6.976435 7.502260 5.916171 5.930906 18 H 5.608384 6.280602 6.399787 4.995831 4.737304 19 C 5.356672 5.748824 6.299238 5.219366 5.353237 20 H 4.345816 4.692482 5.302208 4.399714 4.650738 21 H 6.034221 6.249894 7.043876 5.933393 6.214760 22 C 6.120534 6.648793 6.912865 6.141698 6.083877 23 H 7.166430 7.689051 7.974432 7.069236 6.974554 24 H 5.851146 6.544584 6.518202 5.824090 5.575576 25 C 6.361605 6.777851 7.096999 6.727964 6.778828 26 H 6.340959 6.574141 7.166786 6.770329 7.002407 27 H 7.455850 7.886415 8.153607 7.817910 7.814783 28 C 5.743218 6.234157 6.293386 6.360671 6.347597 29 H 6.293359 6.658536 6.794914 7.096044 7.172905 30 H 6.234827 6.871281 6.659253 6.777679 6.581389 31 C 4.281024 4.794964 4.829584 4.991468 5.040629 32 C 3.773728 3.974981 4.473484 4.653018 5.012149 33 C 3.772765 4.565384 4.123418 4.352708 4.134602 34 C 2.496472 2.582817 3.273512 3.517289 4.057047 35 H 4.633827 4.638513 5.377620 5.511163 5.971657 36 C 2.495505 3.422333 2.772326 3.115760 2.911199 37 H 4.630550 5.516642 4.854208 5.055664 4.627643 38 C 1.473444 2.138139 2.132388 2.496779 2.823564 39 H 2.709134 2.324175 3.537547 3.741772 4.514524 40 H 2.703151 3.782970 2.667998 3.041173 2.489737 6 7 8 9 10 6 H 0.000000 7 C 2.163605 0.000000 8 H 2.761167 1.122339 0.000000 9 H 2.290413 1.121520 1.805908 0.000000 10 C 3.383708 1.515842 2.166494 2.160271 0.000000 11 H 3.745754 2.156418 2.562380 3.085638 1.124343 12 H 3.520968 2.165290 3.096180 2.465552 1.121890 13 C 4.637134 2.527323 2.713744 2.826388 1.516232 14 H 4.983736 3.039791 3.408914 2.934800 2.164325 15 H 4.722214 2.580066 2.314081 2.833939 2.175685 16 C 5.854111 3.795763 3.885641 4.286687 2.510421 17 H 6.761327 4.664621 4.720433 4.971833 3.444451 18 H 5.949624 4.094903 4.420886 4.633365 2.616209 19 C 6.224673 4.218582 3.968277 4.944007 3.210747 20 H 5.419022 3.540532 3.160517 4.411183 2.821788 21 H 6.866365 4.794044 4.351111 5.403285 3.977930 22 C 7.222426 5.387240 5.231076 6.210113 4.254094 23 H 8.125862 6.204459 6.085197 6.919953 4.972947 24 H 6.926463 5.269727 5.316154 6.133077 4.033141 25 C 7.815719 6.131182 5.773056 7.059383 5.252491 26 H 7.802859 6.065935 5.519609 6.951293 5.383255 27 H 8.913292 7.213905 6.876362 8.119328 6.258787 28 C 7.454131 6.108920 5.798874 7.156307 5.388130 29 H 8.151660 6.902152 6.468451 7.961521 6.333772 30 H 7.886623 6.636948 6.491928 7.683552 5.773814 31 C 6.064097 4.901469 4.606566 5.995209 4.401252 32 C 5.626066 4.484511 3.907118 5.543294 4.367320 33 C 5.432020 4.550828 4.566218 5.647790 3.985163 34 C 4.388965 3.548499 2.947020 4.590232 3.852463 35 H 6.430448 5.181641 4.441615 6.168008 5.098978 36 C 4.142520 3.642270 3.786310 4.726334 3.426336 37 H 6.125426 5.281771 5.441940 6.332341 4.509450 38 C 3.437905 2.988335 2.830463 4.069009 3.305045 39 H 4.414660 3.685589 2.848676 4.583070 4.305507 40 H 3.965087 3.840449 4.255060 4.818071 3.608052 11 12 13 14 15 11 H 0.000000 12 H 1.804204 0.000000 13 C 2.166882 2.165103 0.000000 14 H 3.044543 2.332853 1.121682 0.000000 15 H 2.754530 3.052756 1.121689 1.803049 0.000000 16 C 2.540419 3.013607 1.518900 2.166337 2.165037 17 H 3.635330 3.817790 2.166520 2.357513 2.639076 18 H 2.451488 2.773504 2.166206 2.640613 3.080972 19 C 2.825524 4.003986 2.509848 3.444076 2.614051 20 H 2.291249 3.785249 2.553011 3.648849 2.480712 21 H 3.773723 4.834048 2.989071 3.798120 2.734225 22 C 3.581736 4.866215 3.807687 4.669295 4.100167 23 H 4.445080 5.474895 4.286078 4.962251 4.618032 24 H 3.223167 4.456426 3.917246 4.742699 4.448871 25 C 4.447799 6.000601 4.948457 5.921586 5.002680 26 H 4.703364 6.271489 4.944271 5.937478 4.745601 27 H 5.464456 6.937706 5.866415 6.766544 5.956517 28 C 4.391568 6.101258 5.506254 6.555718 5.614838 29 H 5.354481 7.110530 6.437621 7.511902 6.412548 30 H 4.722144 6.316244 5.989263 6.973627 6.280048 31 C 3.374288 5.162141 4.820080 5.912198 4.903170 32 C 3.545416 5.315220 4.722407 5.840913 4.499738 33 C 2.871192 4.506576 4.766183 5.769686 5.100862 34 C 3.207009 4.797603 4.491967 5.548092 4.217479 35 H 4.383019 6.114283 5.195759 6.302963 4.796687 36 C 2.454456 3.895752 4.551252 5.486711 4.865699 37 H 3.397003 4.826779 5.266046 6.185350 5.765070 38 C 2.615550 4.023497 4.367097 5.327017 4.381335 39 H 3.896686 5.306233 4.822288 5.818048 4.320720 40 H 2.760227 3.772786 4.917941 5.711755 5.393108 16 17 18 19 20 16 C 0.000000 17 H 1.121418 0.000000 18 H 1.122050 1.803401 0.000000 19 C 1.516801 2.164472 2.175993 0.000000 20 H 2.168226 3.053409 2.737831 1.124345 0.000000 21 H 2.164518 2.343527 3.060594 1.121853 1.803286 22 C 2.527113 3.015785 2.591670 1.516191 2.159136 23 H 2.823572 2.899225 2.859181 2.161008 3.087982 24 H 2.717394 3.383505 2.322552 2.167616 2.564359 25 C 3.870729 4.379131 4.042835 2.513740 2.686260 26 H 4.047617 4.490248 4.498822 2.545773 2.584632 27 H 4.640706 4.967237 4.733926 3.391037 3.753732 28 C 4.662113 5.412278 4.645893 3.414650 3.136949 29 H 5.647989 6.352459 5.725039 4.292682 3.950669 30 H 5.036802 5.771962 4.772916 4.002838 3.871212 31 C 4.356259 5.306714 4.372980 3.277264 2.571142 32 C 4.580644 5.508966 4.893761 3.436841 2.465604 33 C 4.440343 5.490778 4.165909 3.788091 3.115973 34 C 4.794060 5.794683 5.127208 3.987587 2.870710 35 H 4.974385 5.761961 5.444529 3.651658 2.818399 36 C 4.673031 5.790228 4.450742 4.304381 3.454832 37 H 4.744416 5.732149 4.238348 4.224361 3.792778 38 C 4.809874 5.901512 4.894707 4.368187 3.322431 39 H 5.318095 6.237574 5.812134 4.533664 3.429291 40 H 5.122956 6.229766 4.721402 5.021224 4.278850 21 22 23 24 25 21 H 0.000000 22 C 2.165242 0.000000 23 H 2.467217 1.121359 0.000000 24 H 3.096942 1.122322 1.806074 0.000000 25 C 2.805688 1.518414 2.167517 2.168510 0.000000 26 H 2.441263 2.170429 2.752467 3.046865 1.122172 27 H 3.535818 2.163299 2.295304 2.748039 1.122711 28 C 3.959653 2.552021 3.421290 2.591513 1.523002 29 H 4.641991 3.499493 4.263052 3.682887 2.158897 30 H 4.685817 2.865995 3.578835 2.532692 2.164865 31 C 3.979506 2.995567 4.080136 2.864252 2.498286 32 C 3.874492 3.674483 4.751791 3.845486 3.131357 33 C 4.724802 3.532256 4.586066 2.958890 3.506507 34 C 4.471113 4.580190 5.670731 4.630124 4.364251 35 H 3.786588 3.887853 4.854471 4.319713 3.068865 36 C 5.234874 4.475111 5.541336 3.933199 4.645037 37 H 5.226269 3.649405 4.565942 2.825615 3.722179 38 C 5.097653 4.912413 6.005758 4.656818 4.992687 39 H 4.809019 5.321104 6.361954 5.513916 5.072280 40 H 6.022465 5.161544 6.157975 4.453935 5.498570 26 27 28 29 30 26 H 0.000000 27 H 1.806270 0.000000 28 C 2.165493 2.149226 0.000000 29 H 2.436612 2.479161 1.124824 0.000000 30 H 3.088712 2.424213 1.124090 1.807158 0.000000 31 C 2.821188 3.439345 1.473775 2.132953 2.138157 32 C 2.924096 4.152672 2.497109 2.765522 3.422029 33 C 4.042905 4.382724 2.495754 3.280849 2.583451 34 C 4.141237 5.440398 3.774069 4.119157 4.565631 35 H 2.521833 3.983123 2.706083 2.655051 3.782952 36 C 4.998588 5.621588 3.773274 4.478960 3.975631 37 H 4.494160 4.401773 2.707351 3.548734 2.324947 38 C 5.035130 6.065843 4.281297 4.830099 4.795555 39 H 4.640504 6.137402 4.632081 4.847061 5.516789 40 H 5.953477 6.422744 4.633388 5.385744 4.639960 31 32 33 34 35 31 C 0.000000 32 C 1.403180 0.000000 33 C 1.402547 2.419034 0.000000 34 C 2.427610 1.394420 2.792816 0.000000 35 H 2.150628 1.075878 3.394887 2.142894 0.000000 36 C 2.426552 2.791343 1.394272 2.418986 3.867194 37 H 2.152098 3.396309 1.075995 3.868736 4.287848 38 C 2.813198 2.426534 2.427358 1.402492 3.398754 39 H 3.398740 2.141542 3.868714 1.075971 2.460868 40 H 3.399067 3.867289 2.143196 3.394663 4.943121 36 37 38 39 40 36 C 0.000000 37 H 2.141539 0.000000 38 C 1.403018 3.398574 0.000000 39 H 3.396319 4.944593 2.152233 0.000000 40 H 1.075976 2.461496 2.150171 4.287601 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): 0.7051768 0.4780577 0.3306343 Leave Link 202 at Thu May 7 12:32:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:32:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.306506642 ECS= 6.589892829 EG= 0.702017284 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.598416755 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 651.0382682632 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:32:41 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:32:41 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:32:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:32:41 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.496902712984593E-01 DIIS: error= 8.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.496902712984593E-01 IErMin= 1 ErrMin= 8.00D-04 ErrMax= 8.00D-04 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 3.44D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.26D-04 MaxDP=1.95D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498165345022699E-01 Delta-E= -0.000126263204 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498165345022699E-01 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 3.48D-04 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 3.44D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.601D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.82D-05 MaxDP=1.41D-03 DE=-1.26D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498448616338010E-01 Delta-E= -0.000028327132 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498448616338010E-01 IErMin= 3 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 9.47D-08 BMatP= 5.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D+00-0.568D+00 0.138D+01 Coeff: 0.184D+00-0.568D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=2.01D-04 DE=-2.83D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498453848241525E-01 Delta-E= -0.000000523190 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498453848241525E-01 IErMin= 4 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 9.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-01 0.229D+00-0.613D+00 0.146D+01 Coeff: -0.730D-01 0.229D+00-0.613D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=2.53D-05 DE=-5.23D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498453977398867E-01 Delta-E= -0.000000012916 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498453977398867E-01 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 2.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01-0.869D-01 0.237D+00-0.706D+00 0.153D+01 Coeff: 0.276D-01-0.869D-01 0.237D+00-0.706D+00 0.153D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.65D-07 MaxDP=1.36D-05 DE=-1.29D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498453993078556E-01 Delta-E= -0.000000001568 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498453993078556E-01 IErMin= 6 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 2.87D-11 BMatP= 1.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.370D-01-0.101D+00 0.329D+00-0.100D+01 0.175D+01 Coeff: -0.118D-01 0.370D-01-0.101D+00 0.329D+00-0.100D+01 0.175D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=8.18D-06 DE=-1.57D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498453997137176E-01 Delta-E= -0.000000000406 Rises=F Damp=F DIIS: error= 3.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498453997137176E-01 IErMin= 7 ErrMin= 3.05D-07 ErrMax= 3.05D-07 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 2.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-03-0.199D-02 0.513D-02-0.206D-01 0.126D+00-0.717D+00 Coeff-Com: 0.161D+01 Coeff: 0.643D-03-0.199D-02 0.513D-02-0.206D-01 0.126D+00-0.717D+00 Coeff: 0.161D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=4.37D-06 DE=-4.06D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498453998006880E-01 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498453998006880E-01 IErMin= 8 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 6.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-03 0.117D-02-0.317D-02 0.880D-02 0.290D-02 0.207D-01 Coeff-Com: -0.405D+00 0.137D+01 Coeff: -0.372D-03 0.117D-02-0.317D-02 0.880D-02 0.290D-02 0.207D-01 Coeff: -0.405D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.35D-06 DE=-8.70D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498453998109198E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498453998109198E-01 IErMin= 9 ErrMin= 1.55D-08 ErrMax= 1.55D-08 EMaxC= 1.00D-01 BMatC= 7.42D-14 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-03-0.356D-03 0.964D-03-0.281D-02 0.417D-02 0.362D-02 Coeff-Com: -0.139D-01-0.200D+00 0.121D+01 Coeff: 0.113D-03-0.356D-03 0.964D-03-0.281D-02 0.417D-02 0.362D-02 Coeff: -0.139D-01-0.200D+00 0.121D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.83D-07 DE=-1.02D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498453998113746E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.90D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.498453998113746E-01 IErMin=10 ErrMin= 3.90D-09 ErrMax= 3.90D-09 EMaxC= 1.00D-01 BMatC= 4.04D-15 BMatP= 7.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04 0.756D-04-0.205D-03 0.568D-03-0.109D-02 0.118D-03 Coeff-Com: 0.738D-02 0.190D-01-0.278D+00 0.125D+01 Coeff: -0.240D-04 0.756D-04-0.205D-03 0.568D-03-0.109D-02 0.118D-03 Coeff: 0.738D-02 0.190D-01-0.278D+00 0.125D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.13D-09 MaxDP=1.79D-08 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=2.13D-09 MaxDP=1.79D-08 DE=-4.55D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498453998114E-01 A.U. after 11 cycles Convg = 0.2134D-08 -V/T = 0.9997 KE=-1.436685604472D+02 PE=-1.099014408494D+03 EE= 5.915948552784D+02 Leave Link 502 at Thu May 7 12:32:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:32:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:32:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:32:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.28601820D-02 1.21962389D-02-3.50062314D-02 Cartesian Forces: Max 0.016922870 RMS 0.005215446 Leave Link 716 at Thu May 7 12:32:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:32:42 2009, MaxMem= 157286400 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 203.1997633842 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:32:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.417D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:32:43 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:32:43 2009, MaxMem= 157286400 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= -231.084717097048 Leave Link 401 at Thu May 7 12:32:44 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:32:48 2009, MaxMem= 157286400 cpu: 4.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU -0.000003 UV -0.000001 TOTAL -230.774815 ITN= 1 MaxIt= 64 E= -230.7748107745 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7748160484 DE=-5.27D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7748165274 DE=-4.79D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7748165966 DE=-6.92D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7748166117 DE=-1.51D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7748166161 DE=-4.40D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7748166177 ( 1) 0.9384247 ( 3)-0.1533014 ( 69)-0.1483481 ( 28) 0.1385278 ( 24)-0.1158098 ( 21)-0.1115780 ( 64)-0.1112776 ( 101)-0.0420356 ( 29)-0.0415821 ( 60)-0.0390836 ( 110) 0.0336795 ( 31)-0.0335450 ( 11)-0.0332375 ( 26) 0.0331944 ( 40)-0.0329083 ( 14)-0.0328235 ( 78)-0.0318214 ( 105) 0.0262809 ( 154)-0.0258319 ( 98) 0.0142905 ( 171) 0.0141549 ( 57)-0.0134825 ( 74)-0.0133011 ( 150)-0.0123483 ( 32) 0.0110797 ( 112) 0.0108792 ( 93)-0.0108754 ( 126) 0.0107036 ( 157) 0.0103244 ( 116) 0.0101392 ( 153) 0.0097875 ( 135) 0.0092865 ( 158) 0.0089422 ( 114) 0.0075105 ( 67) 0.0074761 ( 55) 0.0072291 ( 66)-0.0071503 ( 146) 0.0071076 ( 122)-0.0069642 ( 84)-0.0062140 ( 51) 0.0061723 ( 61)-0.0057538 ( 139)-0.0057329 ( 175)-0.0048576 ( 108) 0.0042145 ( 119) 0.0038922 ( 133) 0.0018029 ( 162) 0.0017857 ( 70) 0.0014547 ( 113) 0.0014382 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 -0.106657D-06 0.189844D+01 3 -0.900485D-08 -0.490380D-07 0.189539D+01 4 0.520963D-06 0.448722D-06 0.156838D-06 0.105999D+00 5 0.270495D-06 -0.265428D-06 0.104381D-06 -0.256289D-07 0.384702D-01 6 0.237095D-08 -0.359614D-06 0.363245D-06 -0.444506D-07 -0.132818D-06 6 6 0.102841D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:33:06 2009, MaxMem= 157286400 cpu: 17.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:33:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432948 TIMES. Leave Link 702 at Thu May 7 12:33:09 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876498 KCalc= 0 KAssym= 608361 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:33:17 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.35283953D-02 1.94229835D-02-5.24479780D-02 Cartesian Forces: Max 0.012993865 RMS 0.002618962 Leave Link 716 at Thu May 7 12:33:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:33:17 2009, MaxMem= 157286400 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= 85.925599379 ECS= 2.332719746 EG= 0.202961389 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461280514 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 119.7457023488 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:33:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:33:18 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:33:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:33:18 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392137781793451E-01 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392137781793451E-01 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.61D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=8.99D-05 MaxDP=3.81D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392056729694445E-01 Delta-E= -0.000008105210 Rises=F Damp=F DIIS: error= 8.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392056729694445E-01 IErMin= 2 ErrMin= 8.05D-05 ErrMax= 8.05D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 2.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D+00 0.149D+01 Coeff: -0.493D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.59D-05 MaxDP=2.48D-04 DE=-8.11D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392041602259496E-01 Delta-E= -0.000001512743 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392041602259496E-01 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D+00-0.622D+00 0.144D+01 Coeff: 0.179D+00-0.622D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=7.03D-05 DE=-1.51D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392041017636586E-01 Delta-E= -0.000000058462 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392041017636586E-01 IErMin= 4 ErrMin= 2.98D-06 ErrMax= 2.98D-06 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 8.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.412D+00-0.108D+01 0.178D+01 Coeff: -0.116D+00 0.412D+00-0.108D+01 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.06D-06 MaxDP=3.18D-05 DE=-5.85D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392040950209065E-01 Delta-E= -0.000000006743 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392040950209065E-01 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 6.97D-11 BMatP= 6.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-01-0.213D+00 0.566D+00-0.111D+01 0.170D+01 Coeff: 0.601D-01-0.213D+00 0.566D+00-0.111D+01 0.170D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=1.35D-05 DE=-6.74D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392040940130585E-01 Delta-E= -0.000000001008 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392040940130585E-01 IErMin= 6 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 6.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-01 0.113D+00-0.304D+00 0.669D+00-0.157D+01 0.212D+01 Coeff: -0.318D-01 0.113D+00-0.304D+00 0.669D+00-0.157D+01 0.212D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=8.45D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392040937784088E-01 Delta-E= -0.000000000235 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392040937784088E-01 IErMin= 7 ErrMin= 7.55D-08 ErrMax= 7.55D-08 EMaxC= 1.00D-01 BMatC= 5.63D-13 BMatP= 1.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.729D-03-0.122D-02-0.582D-02 0.843D-01-0.318D+00 Coeff-Com: 0.124D+01 Coeff: -0.225D-03 0.729D-03-0.122D-02-0.582D-02 0.843D-01-0.318D+00 Coeff: 0.124D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=1.27D-06 DE=-2.35D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392040937727387E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392040937727387E-01 IErMin= 8 ErrMin= 1.51D-08 ErrMax= 1.51D-08 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 5.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.829D-03-0.291D-02 0.760D-02-0.141D-01 0.792D-02 0.588D-01 Coeff-Com: -0.436D+00 0.138D+01 Coeff: 0.829D-03-0.291D-02 0.760D-02-0.141D-01 0.792D-02 0.588D-01 Coeff: -0.436D+00 0.138D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.35D-07 DE=-5.67D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392040937726534E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.27D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392040937726534E-01 IErMin= 9 ErrMin= 4.27D-09 ErrMax= 4.27D-09 EMaxC= 1.00D-01 BMatC= 1.60D-15 BMatP= 3.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-03 0.128D-02-0.334D-02 0.635D-02-0.482D-02-0.201D-01 Coeff-Com: 0.167D+00-0.641D+00 0.150D+01 Coeff: -0.363D-03 0.128D-02-0.334D-02 0.635D-02-0.482D-02-0.201D-01 Coeff: 0.167D+00-0.641D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=2.71D-08 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=5.71D-09 MaxDP=2.71D-08 DE=-8.53D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392040937727E-01 A.U. after 10 cycles Convg = 0.5713D-08 -V/T = 1.0008 KE=-4.958743728409D+01 PE=-1.690010758991D+02 EE= 9.888201492809D+01 Leave Link 502 at Thu May 7 12:33:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:33:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:33:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:33:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.87266533D-02 2.23564774D-02-6.02399418D-02 Cartesian Forces: Max 0.027942103 RMS 0.007185662 Leave Link 716 at Thu May 7 12:33:19 2009, MaxMem= 157286400 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: 0.039204093773 ONIOM: gridpoint 2 method: high system: model energy: -230.774816617676 ONIOM: gridpoint 3 method: low system: real energy: -0.049845399811 ONIOM: extrapolated energy = -230.863866111260 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.76619240D-02 9.26274499D-03-2.72142676D-02 ONIOM: Dipole moment (Debye): X= 0.0449 Y= 0.0235 Z= -0.0692 Tot= 0.0858 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:33:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.76619240D-02 9.26274499D-03-2.72142676D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138992 -0.000252860 -0.000071137 2 1 0.000003241 0.000000225 -0.000042425 3 1 0.000027684 -0.000050681 -0.000056076 4 6 -0.000154113 0.000350133 -0.000056550 5 1 0.000073754 -0.000105323 -0.000045912 6 1 -0.000011805 0.000053225 0.000021094 7 6 0.000068551 -0.000107010 0.000030167 8 1 0.000019547 -0.000103080 0.000037186 9 1 -0.000070009 0.000000687 -0.000060634 10 6 -0.000251850 0.000131371 0.000025938 11 1 -0.000176209 -0.000009693 0.000286562 12 1 0.000016472 -0.000047624 0.000007191 13 6 0.000107695 0.000079914 -0.000188055 14 1 0.000037621 -0.000079057 0.000082349 15 1 -0.000002783 -0.000129133 -0.000041419 16 6 0.000056157 -0.000128860 0.000392386 17 1 0.000012422 0.000049811 -0.000009926 18 1 0.000058620 -0.000144820 -0.000019353 19 6 0.000459185 0.000408260 -0.000351559 20 1 -0.000140810 0.000159513 0.000182273 21 1 0.000072806 -0.000007324 -0.000029313 22 6 -0.000647492 -0.000494053 -0.000023366 23 1 0.000128002 -0.000000480 -0.000015069 24 1 -0.000042683 -0.000010437 -0.000013788 25 6 0.000024507 -0.000100372 0.000075195 26 1 -0.000045613 -0.000005084 -0.000109579 27 1 -0.000055524 -0.000023810 -0.000015896 28 6 -0.000029928 0.000181497 0.000091037 29 1 -0.000015140 0.000020187 -0.000032078 30 1 0.000032786 0.000017683 -0.000045853 31 6 0.000178273 -0.000115426 -0.000063851 32 6 0.000161339 0.000112001 0.000018426 33 6 -0.000055066 -0.000016626 -0.000001093 34 6 0.000084463 0.000084026 0.000050601 35 1 0.000094447 0.000032089 -0.000004657 36 6 -0.000025544 0.000016205 -0.000078108 37 1 -0.000008740 0.000018270 -0.000006990 38 6 0.000135446 0.000233918 0.000069715 39 1 0.000001852 -0.000014740 -0.000013694 40 1 0.000017433 -0.000002522 0.000026262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647492 RMS 0.000139818 Leave Link 716 at Thu May 7 12:33:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000489539 RMS 0.000099432 Search for a local minimum. Step number 32 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .99432D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -2.11D-05 DEPred=-1.60D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 5.92D-02 DXNew= 2.5227D+00 1.7772D-01 Trust test= 1.31D+00 RLast= 5.92D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00098 0.00146 0.00279 0.00299 0.00373 Eigenvalues --- 0.00606 0.01049 0.01110 0.01622 0.01721 Eigenvalues --- 0.01863 0.01887 0.01951 0.02189 0.02323 Eigenvalues --- 0.02367 0.02437 0.02762 0.03271 0.03559 Eigenvalues --- 0.03642 0.03970 0.04003 0.04246 0.04426 Eigenvalues --- 0.04627 0.04724 0.04760 0.04846 0.04863 Eigenvalues --- 0.04977 0.05002 0.05198 0.05550 0.05978 Eigenvalues --- 0.06355 0.06800 0.07240 0.08140 0.08181 Eigenvalues --- 0.08247 0.08276 0.08564 0.08670 0.08767 Eigenvalues --- 0.08986 0.09274 0.09443 0.09769 0.10221 Eigenvalues --- 0.12042 0.12190 0.12308 0.12462 0.12619 Eigenvalues --- 0.12777 0.13416 0.14273 0.15951 0.15998 Eigenvalues --- 0.16026 0.16087 0.16220 0.19086 0.20457 Eigenvalues --- 0.21508 0.21976 0.22665 0.22962 0.23131 Eigenvalues --- 0.24069 0.24318 0.25287 0.27808 0.28244 Eigenvalues --- 0.28497 0.29178 0.30227 0.32151 0.34188 Eigenvalues --- 0.35243 0.36421 0.36504 0.37006 0.37038 Eigenvalues --- 0.37142 0.37167 0.37210 0.37219 0.37227 Eigenvalues --- 0.37228 0.37230 0.37230 0.37235 0.37240 Eigenvalues --- 0.37256 0.37274 0.37302 0.37327 0.37435 Eigenvalues --- 0.37675 0.37845 0.38548 0.39583 0.41048 Eigenvalues --- 0.42589 0.43770 0.45839 0.46695 0.47653 Eigenvalues --- 0.49871 0.52325 0.53041 0.623881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.60494699D-06. DIIS coeffs: 1.31023 -0.12807 -0.10420 -0.10556 0.02761 Iteration 1 RMS(Cart)= 0.00862451 RMS(Int)= 0.00003576 Iteration 2 RMS(Cart)= 0.00004989 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12411 0.00001 -0.00029 0.00014 -0.00015 2.12396 R2 2.12573 -0.00006 0.00022 0.00005 0.00027 2.12600 R3 2.87758 -0.00002 -0.00010 0.00028 0.00018 2.87777 R4 2.78441 0.00034 -0.00006 0.00102 0.00096 2.78536 R5 2.12112 -0.00012 0.00020 -0.00017 0.00003 2.12115 R6 2.12141 -0.00002 0.00007 0.00008 0.00015 2.12156 R7 2.86926 -0.00016 0.00023 -0.00063 -0.00040 2.86887 R8 2.12091 0.00011 -0.00027 0.00022 -0.00005 2.12086 R9 2.11936 0.00007 -0.00024 0.00017 -0.00007 2.11930 R10 2.86453 -0.00006 0.00060 0.00007 0.00067 2.86520 R11 2.12470 0.00028 -0.00076 0.00046 -0.00030 2.12440 R12 2.12006 -0.00005 0.00013 -0.00001 0.00012 2.12018 R13 2.86526 0.00032 -0.00014 0.00046 0.00032 2.86559 R14 2.11967 -0.00010 0.00055 0.00004 0.00059 2.12026 R15 2.11969 0.00013 -0.00031 0.00019 -0.00012 2.11956 R16 2.87030 0.00009 0.00036 0.00017 0.00053 2.87083 R17 2.11917 0.00002 -0.00026 0.00005 -0.00021 2.11896 R18 2.12037 -0.00015 0.00020 -0.00017 0.00003 2.12040 R19 2.86634 -0.00049 0.00061 -0.00129 -0.00068 2.86566 R20 2.12470 0.00008 -0.00018 0.00036 0.00018 2.12489 R21 2.11999 0.00006 -0.00027 0.00035 0.00008 2.12008 R22 2.86519 -0.00042 -0.00066 -0.00040 -0.00105 2.86413 R23 2.11906 0.00012 -0.00028 0.00043 0.00015 2.11921 R24 2.12088 0.00001 0.00036 0.00019 0.00056 2.12144 R25 2.86939 -0.00026 -0.00064 -0.00007 -0.00071 2.86868 R26 2.12060 0.00004 -0.00037 0.00009 -0.00028 2.12032 R27 2.12162 -0.00006 -0.00004 0.00002 -0.00002 2.12159 R28 2.87806 -0.00024 0.00007 -0.00008 -0.00001 2.87804 R29 2.12561 -0.00004 -0.00008 0.00010 0.00002 2.12563 R30 2.12422 -0.00001 -0.00037 0.00003 -0.00034 2.12388 R31 2.78503 -0.00019 0.00054 -0.00027 0.00027 2.78530 R32 2.65163 -0.00024 0.00043 -0.00031 0.00011 2.65174 R33 2.65043 0.00010 -0.00030 0.00008 -0.00021 2.65022 R34 2.63507 0.00006 -0.00007 0.00006 -0.00002 2.63505 R35 2.03311 0.00004 -0.00004 0.00008 0.00004 2.03315 R36 2.63479 0.00006 0.00016 0.00009 0.00025 2.63504 R37 2.03334 0.00001 -0.00001 0.00004 0.00002 2.03336 R38 2.65033 0.00013 0.00002 0.00038 0.00039 2.65071 R39 2.03329 0.00002 -0.00005 0.00005 0.00000 2.03329 R40 2.65132 -0.00001 -0.00013 -0.00007 -0.00020 2.65112 R41 2.03330 -0.00002 0.00003 -0.00003 0.00000 2.03330 A1 1.86694 -0.00001 0.00023 -0.00031 -0.00009 1.86685 A2 1.89922 0.00001 0.00020 0.00015 0.00035 1.89958 A3 1.92123 0.00006 -0.00012 0.00060 0.00048 1.92171 A4 1.89093 -0.00003 -0.00005 -0.00019 -0.00024 1.89069 A5 1.91246 0.00000 -0.00044 0.00027 -0.00016 1.91230 A6 1.96998 -0.00003 0.00019 -0.00051 -0.00034 1.96964 A7 1.90181 0.00010 -0.00021 0.00054 0.00034 1.90214 A8 1.87971 0.00012 0.00006 0.00054 0.00060 1.88031 A9 1.99021 -0.00032 0.00000 -0.00078 -0.00080 1.98941 A10 1.86999 -0.00005 -0.00015 -0.00015 -0.00031 1.86968 A11 1.91399 0.00008 0.00059 -0.00051 0.00007 1.91406 A12 1.90418 0.00008 -0.00031 0.00043 0.00013 1.90431 A13 1.91086 0.00008 -0.00043 0.00009 -0.00034 1.91052 A14 1.91088 0.00002 0.00002 -0.00017 -0.00014 1.91074 A15 1.95444 -0.00024 0.00053 -0.00089 -0.00038 1.95406 A16 1.87075 -0.00003 -0.00004 0.00010 0.00006 1.87081 A17 1.91128 0.00006 -0.00020 0.00060 0.00041 1.91169 A18 1.90372 0.00013 0.00008 0.00032 0.00041 1.90413 A19 1.89574 -0.00007 -0.00085 0.00025 -0.00060 1.89513 A20 1.91011 0.00006 -0.00009 0.00000 -0.00010 1.91001 A21 1.97093 -0.00018 0.00082 -0.00008 0.00076 1.97169 A22 1.86534 -0.00003 0.00043 -0.00005 0.00039 1.86573 A23 1.90932 0.00022 -0.00021 -0.00004 -0.00026 1.90906 A24 1.90940 0.00000 -0.00012 -0.00009 -0.00021 1.90919 A25 1.90856 -0.00004 -0.00013 0.00050 0.00038 1.90895 A26 1.92396 -0.00008 0.00038 -0.00016 0.00022 1.92418 A27 1.94793 0.00024 -0.00023 -0.00023 -0.00048 1.94745 A28 1.86705 0.00002 -0.00066 -0.00042 -0.00108 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0.89108 -0.00003 -0.00086 -0.00173 -0.00260 0.88848 D26 -1.13951 0.00001 -0.00085 -0.00182 -0.00267 -1.14218 D27 3.01220 0.00008 -0.00119 -0.00165 -0.00285 3.00935 D28 -1.23196 -0.00001 -0.00054 -0.00166 -0.00220 -1.23417 D29 3.02063 0.00003 -0.00053 -0.00175 -0.00228 3.01835 D30 0.88916 0.00010 -0.00087 -0.00159 -0.00246 0.88671 D31 3.00895 -0.00008 -0.00043 -0.00231 -0.00274 3.00621 D32 0.97836 -0.00004 -0.00042 -0.00240 -0.00282 0.97555 D33 -1.15311 0.00003 -0.00075 -0.00224 -0.00300 -1.15610 D34 1.58049 -0.00002 -0.00492 -0.01171 -0.01663 1.56386 D35 -0.46745 0.00003 -0.00426 -0.01141 -0.01567 -0.48312 D36 -2.58922 -0.00002 -0.00484 -0.01147 -0.01631 -2.60553 D37 -2.58926 -0.00007 -0.00560 -0.01148 -0.01708 -2.60633 D38 1.64599 -0.00002 -0.00495 -0.01117 -0.01612 1.62987 D39 -0.47578 -0.00008 -0.00553 -0.01123 -0.01676 -0.49254 D40 -0.55138 0.00002 -0.00527 -0.01160 -0.01687 -0.56825 D41 -2.59932 0.00007 -0.00461 -0.01129 -0.01591 -2.61523 D42 1.56210 0.00001 -0.00519 -0.01136 -0.01655 1.54555 D43 -2.75268 0.00001 0.00239 0.00199 0.00438 -2.74829 D44 -0.71365 0.00002 0.00204 0.00180 0.00383 -0.70982 D45 1.41749 0.00001 0.00246 0.00167 0.00412 1.42161 D46 -0.63895 0.00004 0.00225 0.00251 0.00475 -0.63420 D47 1.40007 0.00005 0.00189 0.00231 0.00420 1.40427 D48 -2.75197 0.00004 0.00232 0.00218 0.00449 -2.74748 D49 1.39859 -0.00002 0.00181 0.00217 0.00398 1.40258 D50 -2.84557 -0.00001 0.00145 0.00197 0.00343 -2.84214 D51 -0.71443 -0.00002 0.00188 0.00184 0.00372 -0.71071 D52 -0.51989 -0.00011 0.00009 0.00164 0.00173 -0.51815 D53 1.51623 -0.00001 0.00037 0.00221 0.00258 1.51881 D54 -2.63746 0.00003 0.00037 0.00316 0.00354 -2.63393 D55 -2.63308 -0.00010 -0.00045 0.00154 0.00109 -2.63199 D56 -0.59696 0.00000 -0.00017 0.00211 0.00194 -0.59502 D57 1.53253 0.00005 -0.00017 0.00306 0.00289 1.53542 D58 1.60216 -0.00008 -0.00018 0.00175 0.00156 1.60372 D59 -2.64491 0.00002 0.00010 0.00231 0.00241 -2.64250 D60 -0.51542 0.00007 0.00010 0.00326 0.00336 -0.51205 D61 -1.14710 -0.00005 -0.00343 -0.00583 -0.00927 -1.15636 D62 0.89680 -0.00005 -0.00370 -0.00629 -0.00999 0.88681 D63 3.01939 0.00000 -0.00323 -0.00644 -0.00969 3.00970 D64 3.01201 0.00001 -0.00429 -0.00459 -0.00888 3.00314 D65 -1.22728 0.00001 -0.00455 -0.00505 -0.00960 -1.23687 D66 0.89532 0.00006 -0.00409 -0.00521 -0.00930 0.88602 D67 0.98145 -0.00001 -0.00344 -0.00498 -0.00842 0.97303 D68 3.02534 -0.00002 -0.00370 -0.00544 -0.00914 3.01621 D69 -1.13525 0.00004 -0.00324 -0.00559 -0.00884 -1.14409 D70 0.45690 -0.00009 -0.00394 -0.00249 -0.00642 0.45048 D71 2.49965 -0.00006 -0.00294 -0.00265 -0.00559 2.49407 D72 -1.68139 -0.00012 -0.00360 -0.00268 -0.00626 -1.68764 D73 -1.65623 -0.00002 -0.00375 -0.00319 -0.00694 -1.66317 D74 0.38652 0.00000 -0.00275 -0.00335 -0.00610 0.38042 D75 2.48866 -0.00005 -0.00341 -0.00337 -0.00677 2.48189 D76 2.58031 -0.00002 -0.00322 -0.00272 -0.00595 2.57436 D77 -1.66013 0.00000 -0.00223 -0.00288 -0.00511 -1.66524 D78 0.44202 -0.00005 -0.00289 -0.00290 -0.00578 0.43624 D79 3.07702 -0.00008 0.00502 0.00523 0.01024 3.08726 D80 -1.18320 -0.00004 0.00529 0.00541 0.01070 -1.17250 D81 0.95500 0.00000 0.00524 0.00582 0.01105 0.96605 D82 0.93217 -0.00001 0.00478 0.00546 0.01024 0.94241 D83 2.95512 0.00003 0.00505 0.00564 0.01070 2.96583 D84 -1.18985 0.00007 0.00501 0.00605 0.01105 -1.17880 D85 -1.09063 -0.00006 0.00416 0.00538 0.00953 -1.08111 D86 0.93233 -0.00003 0.00443 0.00556 0.00999 0.94232 D87 3.07053 0.00001 0.00438 0.00596 0.01034 3.08087 D88 1.16385 -0.00019 -0.00343 -0.00952 -0.01296 1.15089 D89 -1.91817 -0.00022 -0.00291 -0.00980 -0.01270 -1.93087 D90 -0.94535 -0.00004 -0.00304 -0.00903 -0.01207 -0.95742 D91 2.25582 -0.00007 -0.00251 -0.00931 -0.01181 2.24401 D92 -2.99339 -0.00011 -0.00364 -0.00923 -0.01289 -3.00628 D93 0.20778 -0.00014 -0.00312 -0.00951 -0.01263 0.19515 D94 -3.00993 -0.00011 0.00053 0.00038 0.00093 -3.00900 D95 0.07988 -0.00009 0.00138 -0.00053 0.00086 0.08074 D96 0.07282 -0.00007 0.00001 0.00066 0.00068 0.07350 D97 -3.12055 -0.00005 0.00086 -0.00025 0.00061 -3.11995 D98 3.02189 0.00013 -0.00062 -0.00005 -0.00069 3.02120 D99 -0.08008 0.00004 -0.00084 0.00000 -0.00085 -0.08093 D100 -0.06090 0.00010 -0.00012 -0.00032 -0.00045 -0.06135 D101 3.12032 0.00001 -0.00034 -0.00027 -0.00061 3.11971 D102 -0.01202 -0.00003 0.00017 -0.00019 -0.00002 -0.01204 D103 3.09052 0.00005 0.00032 -0.00098 -0.00067 3.08985 D104 -3.10182 -0.00005 -0.00069 0.00073 0.00005 -3.10177 D105 0.00071 0.00003 -0.00054 -0.00006 -0.00060 0.00011 D106 -0.01185 -0.00004 0.00005 -0.00049 -0.00045 -0.01229 D107 -3.10093 -0.00010 0.00011 0.00020 0.00032 -3.10061 D108 3.09024 0.00005 0.00027 -0.00054 -0.00028 3.08995 D109 0.00115 -0.00001 0.00033 0.00015 0.00048 0.00163 D110 3.02257 0.00015 0.00047 -0.00186 -0.00140 3.02117 D111 -0.06074 0.00010 -0.00025 -0.00061 -0.00086 -0.06160 D112 -0.07984 0.00007 0.00033 -0.00107 -0.00075 -0.08059 D113 3.12004 0.00002 -0.00039 0.00019 -0.00021 3.11983 D114 -3.01071 -0.00012 -0.00061 0.00219 0.00160 -3.00911 D115 0.07267 -0.00007 0.00014 0.00094 0.00109 0.07376 D116 0.07842 -0.00007 -0.00067 0.00149 0.00083 0.07925 D117 -3.12139 -0.00001 0.00009 0.00023 0.00032 -3.12107 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.039885 0.001800 NO RMS Displacement 0.008625 0.001200 NO Predicted change in Energy=-1.062034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:33:20 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.406010 1.545398 1.748366 2 1 0 -0.499633 0.472735 1.426044 3 1 0 -1.376223 1.824879 2.244619 4 6 0 -0.232127 2.417017 0.511794 5 1 0 -0.334013 3.494997 0.807606 6 1 0 -1.076539 2.185850 -0.191015 7 6 0 1.086840 2.207771 -0.210208 8 1 0 1.483722 1.184659 0.024971 9 1 0 0.917708 2.251087 -1.318018 10 6 0 2.116304 3.251878 0.175662 11 1 0 2.174806 3.299911 1.297294 12 1 0 1.774829 4.260878 -0.176605 13 6 0 3.493729 2.961454 -0.388105 14 1 0 3.590958 3.440021 -1.398247 15 1 0 3.627937 1.857712 -0.535683 16 6 0 4.591780 3.482429 0.523365 17 1 0 5.530557 3.631189 -0.071530 18 1 0 4.295452 4.487909 0.923655 19 6 0 4.867083 2.523407 1.665327 20 1 0 3.925780 1.963426 1.919758 21 1 0 5.620203 1.760105 1.335431 22 6 0 5.369628 3.220261 2.913921 23 1 0 6.380556 3.659859 2.708008 24 1 0 4.684586 4.071491 3.171591 25 6 0 5.461807 2.269187 4.093499 26 1 0 5.601000 1.219423 3.722613 27 1 0 6.368100 2.528019 4.703492 28 6 0 4.253095 2.311305 5.019111 29 1 0 4.394954 1.535124 5.820780 30 1 0 4.223945 3.310926 5.532022 31 6 0 2.982313 2.066895 4.313559 32 6 0 2.719763 0.815884 3.734665 33 6 0 2.051415 3.103084 4.150562 34 6 0 1.592695 0.631289 2.934653 35 1 0 3.417126 0.007842 3.869980 36 6 0 0.916841 2.914114 3.362273 37 1 0 2.229560 4.061692 4.605675 38 6 0 0.700603 1.690424 2.711126 39 1 0 1.428520 -0.319275 2.458013 40 1 0 0.228095 3.727131 3.212760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123950 0.000000 3 H 1.125029 1.807420 0.000000 4 C 1.522848 2.165098 2.159228 0.000000 5 H 2.165906 3.089331 2.437315 1.122465 0.000000 6 H 2.149648 2.425379 2.480408 1.122680 1.806227 7 C 2.550167 2.864362 3.498494 1.518139 2.170649 8 H 2.582888 2.530522 3.676412 2.167912 3.042094 9 H 3.413639 3.563884 4.258656 2.167456 2.762679 10 C 3.427468 4.016245 4.302865 2.514977 2.542147 11 H 3.153156 3.893858 3.960170 2.681388 2.563596 12 H 3.979372 4.700180 4.661067 2.810977 2.449991 13 C 4.666657 5.042995 5.651501 3.871464 4.045491 14 H 5.428307 5.789157 6.368048 4.394403 4.502689 15 H 4.646197 4.775288 5.724751 4.038580 4.492458 16 C 5.498238 5.982941 6.428627 4.940174 4.934003 17 H 6.550219 6.970061 7.505392 5.918024 5.931661 18 H 5.607340 6.274302 6.403481 4.995718 4.736168 19 C 5.363666 5.750144 6.308913 5.229140 5.360137 20 H 4.355287 4.695763 5.313752 4.413196 4.661376 21 H 6.044159 6.254433 7.055551 5.946401 6.224238 22 C 6.125494 6.649128 6.921095 6.147770 6.086342 23 H 7.172820 7.690136 7.984328 7.077824 6.980268 24 H 5.858403 6.547832 6.529927 5.829741 5.577374 25 C 6.360409 6.773575 7.097494 6.728399 6.774306 26 H 6.331516 6.561212 7.157701 6.765277 6.992845 27 H 7.455662 7.882361 8.155673 7.819569 7.812253 28 C 5.743836 6.235294 6.294731 6.359584 6.338726 29 H 6.295548 6.663284 6.795540 7.097391 7.164924 30 H 6.234551 6.872159 6.661624 6.771879 6.567265 31 C 4.281695 4.796148 4.830726 4.990855 5.032812 32 C 3.774657 3.976429 4.473858 4.654480 5.007081 33 C 3.773045 4.566134 4.124939 4.350389 4.125435 34 C 2.497538 2.584352 3.273420 3.519808 4.054301 35 H 4.634835 4.640038 5.377696 5.513492 5.967364 36 C 2.495600 3.422823 2.773757 3.113273 2.903168 37 H 4.630570 5.517169 4.855881 5.052200 4.617182 38 C 1.473952 2.138871 2.132818 2.496996 2.819628 39 H 2.710370 2.325944 3.536880 3.746040 4.514315 40 H 2.703054 3.783258 2.670149 3.037009 2.480850 6 7 8 9 10 6 H 0.000000 7 C 2.163575 0.000000 8 H 2.757529 1.122311 0.000000 9 H 2.291596 1.121483 1.805896 0.000000 10 C 3.386018 1.516197 2.167087 2.160855 0.000000 11 H 3.745323 2.156155 2.563337 3.085480 1.124183 12 H 3.526507 2.165573 3.096530 2.465104 1.121952 13 C 4.639801 2.528399 2.714362 2.829354 1.516404 14 H 4.981554 3.033230 3.398919 2.926819 2.164992 15 H 4.728485 2.585663 2.316245 2.848181 2.175948 16 C 5.858438 3.800986 3.897200 4.290187 2.510385 17 H 6.764392 4.668187 4.729873 4.973609 3.444141 18 H 5.949811 4.096324 4.430002 4.630078 2.614565 19 C 6.235912 4.231726 3.991259 4.957023 3.211940 20 H 5.433970 3.557533 3.187530 4.428819 2.824214 21 H 6.881690 4.810488 4.377091 5.421745 3.980925 22 C 7.229364 5.396999 5.252616 6.218376 4.252432 23 H 8.135435 6.216750 6.107724 6.930818 4.976251 24 H 6.932051 5.277670 5.336717 6.136760 4.030314 25 C 7.817543 6.137264 5.792606 7.066377 5.244761 26 H 7.800000 6.068077 5.534054 6.957408 5.371671 27 H 8.916050 7.220715 6.895675 8.126627 6.253239 28 C 7.454271 6.114055 5.820670 7.161539 5.376760 29 H 8.154898 6.911504 6.495345 7.972846 6.325097 30 H 7.881249 6.635631 6.508260 7.679682 5.756408 31 C 6.064620 4.906846 4.627754 6.000931 4.390484 32 C 5.630247 4.490636 3.927547 5.553091 4.354852 33 C 5.429061 4.555031 4.585099 5.649474 3.978213 34 C 4.394459 3.554059 2.963839 4.600496 3.841053 35 H 6.436492 5.188243 4.461732 6.180175 5.085656 36 C 4.138815 3.645606 3.801310 4.727021 3.421591 37 H 6.120238 5.285410 5.460443 6.331617 4.504846 38 C 3.438911 2.991826 2.843327 4.073755 3.297109 39 H 4.423610 3.690814 2.860867 4.596314 4.293636 40 H 3.957690 3.842214 4.266470 4.814792 3.607653 11 12 13 14 15 11 H 0.000000 12 H 1.804388 0.000000 13 C 2.166721 2.165145 0.000000 14 H 3.048124 2.337636 1.121993 0.000000 15 H 2.747970 3.055839 1.121623 1.802522 0.000000 16 C 2.544414 3.005188 1.519180 2.167034 2.165706 17 H 3.639298 3.809598 2.167356 2.357704 2.642087 18 H 2.459285 2.759648 2.166458 2.643031 3.081101 19 C 2.826086 3.996692 2.508898 3.442987 2.612103 20 H 2.289009 3.781483 2.551266 3.647135 2.475698 21 H 3.774019 4.829805 2.989265 3.796439 2.734908 22 C 3.581440 4.853536 3.806488 4.669770 4.097535 23 H 4.450619 5.467626 4.290391 4.969056 4.620192 24 H 3.226038 4.439929 3.914301 4.741117 4.445358 25 C 4.436838 5.982844 4.943413 5.918632 4.996170 26 H 4.685020 6.252514 4.936928 5.932498 4.736399 27 H 5.457263 6.922159 5.862955 6.765759 5.950358 28 C 4.375905 6.077672 5.498846 6.549420 5.608235 29 H 5.339050 7.089669 6.434040 7.509287 6.410694 30 H 4.704468 6.284027 5.975220 6.960314 6.267704 31 C 3.357119 5.141317 4.813255 5.905984 4.896503 32 C 3.522520 5.297066 4.711658 5.830254 4.488436 33 C 2.862709 4.487913 4.764433 5.768276 5.098752 34 C 3.184548 4.784037 4.481553 5.536791 4.205895 35 H 4.358875 6.095925 5.182758 6.290015 4.782921 36 C 2.448561 3.882470 4.550596 5.485438 4.864164 37 H 3.395392 4.807978 5.267493 6.187645 5.765982 38 C 2.600509 4.012504 4.361457 5.319980 4.374819 39 H 3.873335 5.295181 4.809226 5.803377 4.305685 40 H 2.764274 3.763651 4.921062 5.714251 5.394857 16 17 18 19 20 16 C 0.000000 17 H 1.121308 0.000000 18 H 1.122066 1.802733 0.000000 19 C 1.516441 2.164266 2.176259 0.000000 20 H 2.168143 3.053190 2.738958 1.124441 0.000000 21 H 2.164141 2.342762 3.060301 1.121897 1.803843 22 C 2.527556 3.017892 2.592671 1.515632 2.157010 23 H 2.829111 2.906742 2.866573 2.160858 3.086284 24 H 2.714537 3.380438 2.319061 2.167648 2.566478 25 C 3.869724 4.382607 4.041166 2.512836 2.679182 26 H 4.046592 4.496342 4.496845 2.543901 2.571029 27 H 4.641086 4.971851 4.735421 3.388735 3.746047 28 C 4.658108 5.411896 4.638120 3.416114 3.135943 29 H 5.647419 6.356288 5.719324 4.297371 3.952409 30 H 5.025074 5.762777 4.756832 3.998143 3.866925 31 C 4.354273 5.307501 4.367732 3.282361 2.575095 32 C 4.574643 5.505781 4.885523 3.436390 2.462766 33 C 4.444538 5.496307 4.167298 3.800054 3.128666 34 C 4.789345 5.791657 5.120793 3.989100 2.871913 35 H 4.965119 5.755930 5.433534 3.645674 2.808274 36 C 4.678414 5.795823 4.454065 4.317023 3.469635 37 H 4.751935 5.740919 4.243446 4.238926 3.807102 38 C 4.810285 5.902389 4.893252 4.375742 3.332050 39 H 5.310558 6.231489 5.803669 4.531326 3.425894 40 H 5.131713 6.237938 4.728867 5.036240 4.295973 21 22 23 24 25 21 H 0.000000 22 C 2.164826 0.000000 23 H 2.463974 1.121438 0.000000 24 H 3.096670 1.122617 1.805731 0.000000 25 C 2.809126 1.518040 2.167407 2.168476 0.000000 26 H 2.447722 2.170453 2.755514 3.045937 1.122023 27 H 3.534526 2.163034 2.294161 2.750136 1.122699 28 C 3.967657 2.550426 3.418462 2.588005 1.522996 29 H 4.655126 3.498500 4.259866 3.679028 2.158824 30 H 4.686786 2.859242 3.570404 2.522357 2.164919 31 C 3.990217 2.998085 4.082081 2.867094 2.497447 32 C 3.880777 3.671026 4.748012 3.844029 3.124045 33 C 4.739705 3.543099 4.597002 2.971496 3.511327 34 C 4.478008 4.579130 5.669851 4.631514 4.358401 35 H 3.787864 3.878911 4.844515 4.313635 3.056855 36 C 5.249899 4.485761 5.553051 3.946110 4.648369 37 H 5.242924 3.664705 4.581853 2.843210 3.731329 38 C 5.108802 4.917451 6.011701 4.664079 4.991491 39 H 4.811883 5.316813 6.357568 5.512711 5.063828 40 H 6.038906 5.175092 6.173498 4.469965 5.503912 26 27 28 29 30 26 H 0.000000 27 H 1.806374 0.000000 28 C 2.165632 2.149378 0.000000 29 H 2.440598 2.475374 1.124836 0.000000 30 H 3.089438 2.428334 1.123908 1.807235 0.000000 31 C 2.815129 3.439221 1.473916 2.133085 2.138671 32 C 2.909385 4.144924 2.497437 2.770460 3.423199 33 C 4.041148 4.389784 2.495733 3.277240 2.582928 34 C 4.127141 5.434231 3.774274 4.123021 4.566208 35 H 2.501790 3.969167 2.706527 2.663523 3.784667 36 C 4.994314 5.627092 3.773470 4.476957 3.975199 37 H 4.497210 4.414662 2.707301 3.542451 2.323648 38 C 5.025818 6.065609 4.281645 4.831387 4.795563 39 H 4.623462 6.127700 4.632213 4.852497 5.517454 40 H 5.951190 6.431160 4.633367 5.382321 4.638860 31 32 33 34 35 31 C 0.000000 32 C 1.403239 0.000000 33 C 1.402435 2.418872 0.000000 34 C 2.427630 1.394409 2.792603 0.000000 35 H 2.150704 1.075899 3.394763 2.142912 0.000000 36 C 2.426705 2.791374 1.394405 2.418870 3.867248 37 H 2.152018 3.396207 1.076008 3.868537 4.287804 38 C 2.813489 2.426821 2.427401 1.402698 3.399048 39 H 3.398696 2.141433 3.868496 1.075970 2.460734 40 H 3.399096 3.867318 2.143222 3.394660 4.943174 36 37 38 39 40 36 C 0.000000 37 H 2.141545 0.000000 38 C 1.402914 3.398520 0.000000 39 H 3.396220 4.944390 2.152399 0.000000 40 H 1.075975 2.461301 2.150134 4.287665 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): 0.7058741 0.4776506 0.3306228 Leave Link 202 at Thu May 7 12:33:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:33:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.308525630 ECS= 6.589670504 EG= 0.701964690 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.600160825 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 651.0400123332 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:33:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:33:21 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:33:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:33:21 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.495076816647497E-01 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.495076816647497E-01 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 8.22D-05 BMatP= 8.22D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.95D-04 MaxDP=3.26D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498097462032092E-01 Delta-E= -0.000302064538 Rises=F Damp=F DIIS: error= 5.78D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498097462032092E-01 IErMin= 2 ErrMin= 5.78D-04 ErrMax= 5.78D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 8.22D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 Coeff-Com: -0.603D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.599D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=2.36D-03 DE=-3.02D-04 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498777139533786E-01 Delta-E= -0.000067967750 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498777139533786E-01 IErMin= 3 ErrMin= 6.44D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D+00-0.577D+00 0.139D+01 Coeff: 0.187D+00-0.577D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=3.27D-04 DE=-6.80D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498790157794247E-01 Delta-E= -0.000001301826 Rises=F Damp=F DIIS: error= 7.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498790157794247E-01 IErMin= 4 ErrMin= 7.85D-06 ErrMax= 7.85D-06 EMaxC= 1.00D-01 BMatC= 5.46D-09 BMatP= 2.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.751D-01 0.235D+00-0.628D+00 0.147D+01 Coeff: -0.751D-01 0.235D+00-0.628D+00 0.147D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=3.57D-05 DE=-1.30D-06 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498790485726204E-01 Delta-E= -0.000000032793 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498790485726204E-01 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 EMaxC= 1.00D-01 BMatC= 2.65D-10 BMatP= 5.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-01-0.715D-01 0.195D+00-0.593D+00 0.145D+01 Coeff: 0.228D-01-0.715D-01 0.195D+00-0.593D+00 0.145D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.05D-07 MaxDP=1.08D-05 DE=-3.28D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498790504599356E-01 Delta-E= -0.000000001887 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498790504599356E-01 IErMin= 6 ErrMin= 5.30D-07 ErrMax= 5.30D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 2.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.196D-01-0.538D-01 0.180D+00-0.595D+00 0.146D+01 Coeff: -0.625D-02 0.196D-01-0.538D-01 0.180D+00-0.595D+00 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.61D-07 MaxDP=4.32D-06 DE=-1.89D-09 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498790506462683E-01 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498790506462683E-01 IErMin= 7 ErrMin= 2.61D-07 ErrMax= 2.61D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-03-0.181D-02 0.502D-02-0.232D-01 0.131D+00-0.689D+00 Coeff-Com: 0.158D+01 Coeff: 0.579D-03-0.181D-02 0.502D-02-0.232D-01 0.131D+00-0.689D+00 Coeff: 0.158D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=2.65D-06 DE=-1.86D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498790506972000E-01 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498790506972000E-01 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 9.75D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-03-0.168D-02 0.455D-02-0.143D-01 0.409D-01-0.185D-02 Coeff-Com: -0.713D+00 0.169D+01 Coeff: 0.537D-03-0.168D-02 0.455D-02-0.143D-01 0.409D-01-0.185D-02 Coeff: -0.713D+00 0.169D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.79D-06 DE=-5.09D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498790507126614E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498790507126614E-01 IErMin= 9 ErrMin= 3.36D-08 ErrMax= 3.36D-08 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 9.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-04 0.307D-03-0.855D-03 0.238D-02-0.408D-02 0.301D-01 Coeff-Com: -0.229D-01-0.337D+00 0.133D+01 Coeff: -0.970D-04 0.307D-03-0.855D-03 0.238D-02-0.408D-02 0.301D-01 Coeff: -0.229D-01-0.337D+00 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=5.22D-07 DE=-1.55D-11 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498790507144804E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.42D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.498790507144804E-01 IErMin=10 ErrMin= 5.42D-09 ErrMax= 5.42D-09 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 1.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.389D-04-0.905D-04 0.280D-03-0.141D-02 0.156D-02 Coeff-Com: 0.907D-02-0.885D-02-0.219D+00 0.122D+01 Coeff: -0.129D-04 0.389D-04-0.905D-04 0.280D-03-0.141D-02 0.156D-02 Coeff: 0.907D-02-0.885D-02-0.219D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=9.40D-08 DE=-1.82D-12 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=5.95D-09 MaxDP=9.40D-08 DE=-1.82D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498790507145E-01 A.U. after 11 cycles Convg = 0.5947D-08 -V/T = 0.9997 KE=-1.436687542213D+02 PE=-1.099017721822D+03 EE= 5.915965846598D+02 Leave Link 502 at Thu May 7 12:33:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:33:22 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:33:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:33:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.22840372D-02 1.22416943D-02-3.43291711D-02 Cartesian Forces: Max 0.016999326 RMS 0.005199851 Leave Link 716 at Thu May 7 12:33:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:33:24 2009, MaxMem= 157286400 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 203.1944141643 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:33:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:33:24 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:33:24 2009, MaxMem= 157286400 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= -231.084661870813 Leave Link 401 at Thu May 7 12:33:25 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:33:30 2009, MaxMem= 157286400 cpu: 4.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000005 CU -0.000012 UV -0.000005 TOTAL -230.774784 ITN= 1 MaxIt= 64 E= -230.7747617273 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747900929 DE=-2.84D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747931789 DE=-3.09D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747937100 DE=-5.31D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747938323 DE=-1.22D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747938657 DE=-3.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747938759 DE=-1.02D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7747938793 DE=-3.44D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747938806 ( 1) 0.9384142 ( 3)-0.1533113 ( 69)-0.1483703 ( 28) 0.1385334 ( 24)-0.1158176 ( 21)-0.1115869 ( 64)-0.1112901 ( 101)-0.0420365 ( 29)-0.0415834 ( 60)-0.0390882 ( 110) 0.0336837 ( 31)-0.0335482 ( 11)-0.0332322 ( 26) 0.0331972 ( 40)-0.0329017 ( 14)-0.0328262 ( 78)-0.0318243 ( 105) 0.0262847 ( 154)-0.0258371 ( 98) 0.0142929 ( 171) 0.0141582 ( 57)-0.0134952 ( 74)-0.0133139 ( 150)-0.0123507 ( 32) 0.0110902 ( 112) 0.0108901 ( 93)-0.0108854 ( 126) 0.0107140 ( 157) 0.0103263 ( 116) 0.0101404 ( 153) 0.0097893 ( 135) 0.0092872 ( 158) 0.0089433 ( 114) 0.0075180 ( 67) 0.0074773 ( 55) 0.0072349 ( 66)-0.0071560 ( 146) 0.0071088 ( 122)-0.0069713 ( 84)-0.0062204 ( 51) 0.0061782 ( 61)-0.0057595 ( 139)-0.0057384 ( 175)-0.0048588 ( 108) 0.0042188 ( 119) 0.0038958 ( 133) 0.0018028 ( 162) 0.0017856 ( 70) 0.0013476 ( 113) 0.0013311 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.120500D-06 0.189842D+01 3 -0.182691D-07 -0.126123D-07 0.189538D+01 4 -0.767126D-07 -0.308480D-06 -0.106446D-08 0.106012D+00 5 -0.788782D-08 -0.226245D-07 0.157108D-06 0.137397D-07 0.384782D-01 6 0.509646D-07 -0.446488D-07 -0.597335D-06 -0.135804D-07 0.160820D-06 6 6 0.102862D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:33:51 2009, MaxMem= 157286400 cpu: 21.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:33:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432924 TIMES. Leave Link 702 at Thu May 7 12:33:54 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876491 KCalc= 0 KAssym= 608368 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:34:02 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.37570447D-02 1.98476615D-02-5.27287852D-02 Cartesian Forces: Max 0.012936376 RMS 0.002599832 Leave Link 716 at Thu May 7 12:34:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:34:03 2009, MaxMem= 157286400 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= 85.923966001 ECS= 2.332348079 EG= 0.202966058 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.459280138 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 119.7437019727 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:34:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:34:04 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:34:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:34:04 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392545750409568E-01 DIIS: error= 5.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392545750409568E-01 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 5.79D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.07D-04 MaxDP=1.08D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392144473915437E-01 Delta-E= -0.000040127649 Rises=F Damp=F DIIS: error= 2.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392144473915437E-01 IErMin= 2 ErrMin= 2.31D-04 ErrMax= 2.31D-04 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.15D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.31D-03 Coeff-Com: -0.559D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.558D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=7.30D-04 DE=-4.01D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392054067882270E-01 Delta-E= -0.000009040603 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392054067882270E-01 IErMin= 3 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00-0.712D+00 0.149D+01 Coeff: 0.222D+00-0.712D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=1.40D-04 DE=-9.04D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392050635936698E-01 Delta-E= -0.000000343195 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392050635936698E-01 IErMin= 4 ErrMin= 6.92D-06 ErrMax= 6.92D-06 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 5.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D+00 0.369D+00-0.887D+00 0.163D+01 Coeff: -0.112D+00 0.369D+00-0.887D+00 0.163D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.93D-06 MaxDP=3.51D-05 DE=-3.43D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392050492439466E-01 Delta-E= -0.000000014350 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392050492439466E-01 IErMin= 5 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 5.00D-11 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-01-0.110D+00 0.268D+00-0.554D+00 0.136D+01 Coeff: 0.334D-01-0.110D+00 0.268D+00-0.554D+00 0.136D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=5.78D-06 DE=-1.43D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392050488135567E-01 Delta-E= -0.000000000430 Rises=F Damp=F DIIS: error= 4.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392050488135567E-01 IErMin= 6 ErrMin= 4.64D-07 ErrMax= 4.64D-07 EMaxC= 1.00D-01 BMatC= 9.62D-12 BMatP= 5.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.853D-01-0.209D+00 0.440D+00-0.129D+01 0.200D+01 Coeff: -0.259D-01 0.853D-01-0.209D+00 0.440D+00-0.129D+01 0.200D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=4.89D-06 DE=-4.30D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392050486675259E-01 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392050486675259E-01 IErMin= 7 ErrMin= 1.76D-07 ErrMax= 1.76D-07 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 9.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.803D-02-0.265D-01 0.647D-01-0.137D+00 0.436D+00-0.112D+01 Coeff-Com: 0.178D+01 Coeff: 0.803D-02-0.265D-01 0.647D-01-0.137D+00 0.436D+00-0.112D+01 Coeff: 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=2.71D-06 DE=-1.46D-10 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392050486412217E-01 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 3.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392050486412217E-01 IErMin= 8 ErrMin= 3.98D-08 ErrMax= 3.98D-08 EMaxC= 1.00D-01 BMatC= 9.21D-14 BMatP= 1.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-03 0.138D-02-0.333D-02 0.792D-02-0.388D-01 0.224D+00 Coeff-Com: -0.642D+00 0.145D+01 Coeff: -0.422D-03 0.138D-02-0.333D-02 0.792D-02-0.388D-01 0.224D+00 Coeff: -0.642D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=5.03D-07 DE=-2.63D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392050486404401E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.81D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392050486404401E-01 IErMin= 9 ErrMin= 5.81D-09 ErrMax= 5.81D-09 EMaxC= 1.00D-01 BMatC= 4.17D-15 BMatP= 9.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03 0.520D-03-0.128D-02 0.241D-02-0.337D-02-0.316D-01 Coeff-Com: 0.142D+00-0.486D+00 0.138D+01 Coeff: -0.157D-03 0.520D-03-0.128D-02 0.241D-02-0.337D-02-0.316D-01 Coeff: 0.142D+00-0.486D+00 0.138D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=5.97D-08 DE=-7.82D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392050486404543E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.17D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.392050486404401E-01 IErMin=10 ErrMin= 1.17D-09 ErrMax= 1.17D-09 EMaxC= 1.00D-01 BMatC= 1.52D-16 BMatP= 4.17D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D-04-0.207D-03 0.509D-03-0.954D-03 0.140D-02 0.111D-01 Coeff-Com: -0.504D-01 0.172D+00-0.573D+00 0.144D+01 Coeff: 0.627D-04-0.207D-03 0.509D-03-0.954D-03 0.140D-02 0.111D-01 Coeff: -0.504D-01 0.172D+00-0.573D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.66D-09 MaxDP=1.01D-08 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=1.66D-09 MaxDP=1.01D-08 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392050486405E-01 A.U. after 11 cycles Convg = 0.1665D-08 -V/T = 1.0008 KE=-4.958719456154D+01 PE=-1.689979743775D+02 EE= 9.888067201502D+01 Leave Link 502 at Thu May 7 12:34:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:34:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:34:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:34:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.88494832D-02 2.27702025D-02-6.06824360D-02 Cartesian Forces: Max 0.027872096 RMS 0.007168551 Leave Link 716 at Thu May 7 12:34:05 2009, MaxMem= 157286400 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: 0.039205048640 ONIOM: gridpoint 2 method: high system: model energy: -230.774793880582 ONIOM: gridpoint 3 method: low system: real energy: -0.049879050714 ONIOM: extrapolated energy = -230.863877979937 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.71915988D-02 9.31915332D-03-2.63755204D-02 ONIOM: Dipole moment (Debye): X= 0.0437 Y= 0.0237 Z= -0.0670 Tot= 0.0835 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:34:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.71915988D-02 9.31915332D-03-2.63755204D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011838 -0.000121800 0.000219843 2 1 0.000047140 -0.000002110 -0.000034855 3 1 0.000121409 -0.000071059 -0.000063872 4 6 -0.000244027 0.000296397 0.000049835 5 1 0.000073953 -0.000122169 -0.000031186 6 1 0.000033963 -0.000001706 0.000076423 7 6 0.000397625 0.000042330 0.000003643 8 1 0.000077289 -0.000073025 0.000002626 9 1 -0.000030982 0.000024419 -0.000073436 10 6 -0.000213567 -0.000056973 -0.000256908 11 1 -0.000055904 0.000059972 0.000316383 12 1 0.000042480 -0.000096896 0.000017099 13 6 0.000017352 0.000295636 -0.000408301 14 1 -0.000024113 -0.000079232 0.000291354 15 1 -0.000032307 -0.000158945 0.000048874 16 6 -0.000200062 -0.000069891 0.000207363 17 1 0.000028112 -0.000009879 -0.000105451 18 1 0.000012704 -0.000178449 0.000019905 19 6 0.000319812 0.000101832 -0.000296681 20 1 -0.000168023 0.000064399 0.000005523 21 1 0.000024355 -0.000029776 -0.000010319 22 6 -0.000405421 0.000145410 -0.000029056 23 1 0.000123040 -0.000016652 -0.000023020 24 1 0.000023349 -0.000133689 -0.000061158 25 6 0.000069499 -0.000019358 0.000396778 26 1 0.000000213 -0.000082105 -0.000106962 27 1 -0.000044769 -0.000049998 0.000000516 28 6 -0.000070524 -0.000152227 0.000007605 29 1 -0.000055994 0.000026253 -0.000020578 30 1 0.000006312 0.000069414 -0.000002158 31 6 0.000179475 -0.000066636 0.000024349 32 6 0.000121835 0.000131517 0.000027920 33 6 -0.000143557 0.000041979 0.000004329 34 6 -0.000048233 0.000131146 -0.000055503 35 1 0.000072397 0.000031340 -0.000015300 36 6 0.000035731 0.000077210 0.000018171 37 1 0.000000962 0.000015398 -0.000024646 38 6 -0.000102809 0.000055603 -0.000138421 39 1 -0.000018071 -0.000016460 -0.000006231 40 1 0.000017519 -0.000001222 0.000025503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408301 RMS 0.000130179 Leave Link 716 at Thu May 7 12:34:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000352208 RMS 0.000078279 Search for a local minimum. Step number 33 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .78279D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -1.19D-05 DEPred=-1.06D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 8.46D-02 DXNew= 2.5227D+00 2.5379D-01 Trust test= 1.12D+00 RLast= 8.46D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00100 0.00137 0.00246 0.00298 0.00370 Eigenvalues --- 0.00600 0.01053 0.01109 0.01621 0.01722 Eigenvalues --- 0.01862 0.01888 0.01948 0.02187 0.02326 Eigenvalues --- 0.02369 0.02438 0.02778 0.03324 0.03559 Eigenvalues --- 0.03646 0.03960 0.03973 0.04259 0.04463 Eigenvalues --- 0.04617 0.04729 0.04767 0.04852 0.04868 Eigenvalues --- 0.04958 0.05002 0.05158 0.05573 0.06007 Eigenvalues --- 0.06348 0.06897 0.07219 0.08138 0.08185 Eigenvalues --- 0.08250 0.08274 0.08595 0.08642 0.08743 Eigenvalues --- 0.08975 0.09246 0.09439 0.09644 0.10337 Eigenvalues --- 0.12077 0.12179 0.12302 0.12520 0.12628 Eigenvalues --- 0.12780 0.13409 0.14460 0.15880 0.15991 Eigenvalues --- 0.16017 0.16057 0.16118 0.19219 0.20430 Eigenvalues --- 0.21397 0.21956 0.22659 0.23070 0.23165 Eigenvalues --- 0.24057 0.24302 0.25168 0.27732 0.28246 Eigenvalues --- 0.28534 0.29140 0.30270 0.32097 0.34749 Eigenvalues --- 0.35452 0.36423 0.36555 0.37011 0.37049 Eigenvalues --- 0.37155 0.37189 0.37210 0.37215 0.37227 Eigenvalues --- 0.37229 0.37230 0.37231 0.37236 0.37239 Eigenvalues --- 0.37255 0.37276 0.37302 0.37360 0.37478 Eigenvalues --- 0.37690 0.38088 0.39055 0.39695 0.40945 Eigenvalues --- 0.41878 0.43890 0.46286 0.46931 0.49874 Eigenvalues --- 0.50700 0.52425 0.53308 0.624131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.52402307D-06. DIIS coeffs: 1.36846 -0.34000 -0.17238 0.09202 0.05192 Iteration 1 RMS(Cart)= 0.00460446 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12396 0.00001 0.00008 -0.00009 -0.00001 2.12395 R2 2.12600 -0.00015 0.00007 -0.00030 -0.00024 2.12576 R3 2.87777 -0.00001 0.00042 -0.00049 -0.00007 2.87770 R4 2.78536 -0.00017 0.00023 -0.00078 -0.00056 2.78481 R5 2.12115 -0.00013 -0.00001 -0.00025 -0.00026 2.12089 R6 2.12156 -0.00007 0.00009 -0.00026 -0.00017 2.12139 R7 2.86887 0.00012 -0.00005 0.00092 0.00087 2.86973 R8 2.12086 0.00009 0.00014 0.00002 0.00016 2.12102 R9 2.11930 0.00008 0.00005 0.00008 0.00013 2.11943 R10 2.86520 -0.00035 -0.00019 -0.00012 -0.00031 2.86488 R11 2.12440 0.00032 0.00014 0.00028 0.00042 2.12482 R12 2.12018 -0.00011 0.00003 -0.00016 -0.00013 2.12005 R13 2.86559 -0.00009 -0.00005 -0.00029 -0.00034 2.86525 R14 2.12026 -0.00030 0.00016 -0.00047 -0.00031 2.11995 R15 2.11956 0.00015 0.00011 0.00014 0.00024 2.11980 R16 2.87083 -0.00012 -0.00020 0.00031 0.00011 2.87095 R17 2.11896 0.00008 0.00001 0.00014 0.00016 2.11912 R18 2.12040 -0.00016 -0.00003 -0.00015 -0.00019 2.12021 R19 2.86566 -0.00018 -0.00050 0.00043 -0.00006 2.86559 R20 2.12489 0.00011 0.00024 0.00013 0.00037 2.12525 R21 2.12008 0.00004 0.00017 -0.00015 0.00003 2.12011 R22 2.86413 0.00010 -0.00004 0.00016 0.00012 2.86425 R23 2.11921 0.00011 0.00034 -0.00009 0.00025 2.11946 R24 2.12144 -0.00013 0.00025 -0.00033 -0.00008 2.12136 R25 2.86868 0.00022 0.00028 -0.00004 0.00025 2.86893 R26 2.12032 0.00011 0.00001 0.00013 0.00015 2.12046 R27 2.12159 -0.00005 0.00011 -0.00020 -0.00009 2.12151 R28 2.87804 -0.00009 0.00008 -0.00025 -0.00017 2.87788 R29 2.12563 -0.00004 0.00009 -0.00008 0.00001 2.12564 R30 2.12388 0.00006 -0.00001 0.00003 0.00002 2.12390 R31 2.78530 -0.00024 -0.00020 0.00016 -0.00004 2.78526 R32 2.65174 -0.00022 -0.00007 -0.00008 -0.00016 2.65158 R33 2.65022 0.00013 0.00000 0.00011 0.00012 2.65034 R34 2.63505 0.00002 0.00002 -0.00010 -0.00008 2.63497 R35 2.03315 0.00002 0.00004 0.00001 0.00005 2.03320 R36 2.63504 -0.00003 0.00009 -0.00002 0.00006 2.63511 R37 2.03336 0.00000 0.00003 -0.00003 0.00000 2.03336 R38 2.65071 -0.00008 0.00011 -0.00029 -0.00018 2.65054 R39 2.03329 0.00002 0.00003 0.00002 0.00005 2.03334 R40 2.65112 0.00007 -0.00003 0.00014 0.00010 2.65123 R41 2.03330 -0.00002 0.00000 -0.00003 -0.00003 2.03326 A1 1.86685 0.00001 -0.00004 0.00023 0.00018 1.86703 A2 1.89958 -0.00002 0.00010 -0.00037 -0.00027 1.89931 A3 1.92171 0.00004 0.00023 -0.00006 0.00018 1.92189 A4 1.89069 0.00001 0.00019 0.00024 0.00043 1.89112 A5 1.91230 -0.00004 -0.00010 0.00012 0.00002 1.91232 A6 1.96964 0.00000 -0.00036 -0.00013 -0.00051 1.96913 A7 1.90214 0.00002 0.00030 -0.00011 0.00020 1.90234 A8 1.88031 0.00002 0.00044 -0.00042 0.00003 1.88034 A9 1.98941 -0.00008 -0.00069 -0.00006 -0.00076 1.98865 A10 1.86968 0.00000 -0.00010 0.00016 0.00006 1.86974 A11 1.91406 0.00003 -0.00008 0.00022 0.00014 1.91420 A12 1.90431 0.00001 0.00016 0.00021 0.00037 1.90468 A13 1.91052 0.00008 -0.00010 0.00050 0.00041 1.91092 A14 1.91074 0.00001 -0.00002 -0.00001 -0.00003 1.91071 A15 1.95406 -0.00012 -0.00031 -0.00019 -0.00051 1.95355 A16 1.87081 -0.00001 0.00018 -0.00017 0.00001 1.87082 A17 1.91169 -0.00002 0.00011 -0.00012 -0.00001 1.91169 A18 1.90413 0.00007 0.00016 -0.00001 0.00015 1.90428 A19 1.89513 0.00003 -0.00024 0.00007 -0.00017 1.89496 A20 1.91001 0.00013 -0.00006 0.00013 0.00007 1.91008 A21 1.97169 -0.00030 0.00024 -0.00011 0.00013 1.97182 A22 1.86573 -0.00006 0.00020 -0.00006 0.00014 1.86587 A23 1.90906 0.00015 -0.00010 0.00022 0.00012 1.90917 A24 1.90919 0.00006 -0.00004 -0.00024 -0.00028 1.90891 A25 1.90895 -0.00001 0.00022 -0.00009 0.00014 1.90908 A26 1.92418 -0.00004 0.00020 -0.00050 -0.00029 1.92389 A27 1.94745 0.00001 -0.00041 -0.00002 -0.00043 1.94702 A28 1.86597 0.00004 -0.00031 0.00045 0.00014 1.86611 A29 1.90843 0.00002 0.00006 0.00010 0.00016 1.90859 A30 1.90702 -0.00003 0.00023 0.00008 0.00031 1.90732 A31 1.90956 -0.00005 0.00014 -0.00038 -0.00024 1.90932 A32 1.90758 0.00003 -0.00010 -0.00031 -0.00042 1.90716 A33 1.94567 0.00000 -0.00030 0.00093 0.00064 1.94632 A34 1.86658 0.00003 -0.00030 0.00011 -0.00019 1.86639 A35 1.90862 0.00005 0.00023 0.00012 0.00035 1.90897 A36 1.92410 -0.00006 0.00032 -0.00051 -0.00019 1.92391 A37 1.91067 -0.00010 -0.00016 -0.00077 -0.00093 1.90974 A38 1.90785 0.00002 0.00005 0.00044 0.00049 1.90834 A39 1.97121 0.00006 0.00026 -0.00005 0.00021 1.97142 A40 1.86467 0.00005 0.00045 0.00024 0.00069 1.86536 A41 1.89667 -0.00002 -0.00098 0.00019 -0.00079 1.89588 A42 1.90973 0.00000 0.00039 -0.00004 0.00035 1.91008 A43 1.90484 -0.00007 0.00022 -0.00014 0.00008 1.90492 A44 1.91281 -0.00004 0.00000 -0.00029 -0.00030 1.91251 A45 1.95219 0.00012 -0.00020 0.00057 0.00038 1.95256 A46 1.87025 0.00005 -0.00030 0.00032 0.00003 1.87028 A47 1.91084 -0.00005 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-0.00075 -0.00336 -0.00411 -1.16047 D62 0.88681 -0.00007 -0.00099 -0.00321 -0.00420 0.88261 D63 3.00970 -0.00004 -0.00100 -0.00306 -0.00405 3.00565 D64 3.00314 0.00003 -0.00003 -0.00248 -0.00251 3.00063 D65 -1.23687 0.00004 -0.00026 -0.00233 -0.00260 -1.23947 D66 0.88602 0.00007 -0.00028 -0.00218 -0.00246 0.88356 D67 0.97303 -0.00001 -0.00023 -0.00285 -0.00308 0.96995 D68 3.01621 -0.00001 -0.00046 -0.00271 -0.00317 3.01303 D69 -1.14409 0.00002 -0.00048 -0.00255 -0.00303 -1.14712 D70 0.45048 -0.00004 -0.00275 -0.00221 -0.00496 0.44552 D71 2.49407 -0.00004 -0.00253 -0.00188 -0.00441 2.48965 D72 -1.68764 -0.00005 -0.00261 -0.00179 -0.00440 -1.69205 D73 -1.66317 0.00000 -0.00302 -0.00210 -0.00512 -1.66828 D74 0.38042 -0.00001 -0.00280 -0.00176 -0.00457 0.37585 D75 2.48189 -0.00001 -0.00288 -0.00167 -0.00456 2.47734 D76 2.57436 -0.00003 -0.00282 -0.00221 -0.00504 2.56933 D77 -1.66524 -0.00003 -0.00261 -0.00188 -0.00449 -1.66973 D78 0.43624 -0.00003 -0.00268 -0.00179 -0.00448 0.43176 D79 3.08726 -0.00012 0.00207 0.00293 0.00500 3.09227 D80 -1.17250 -0.00008 0.00242 0.00317 0.00559 -1.16692 D81 0.96605 -0.00009 0.00221 0.00290 0.00512 0.97117 D82 0.94241 -0.00002 0.00234 0.00359 0.00593 0.94834 D83 2.96583 0.00002 0.00269 0.00382 0.00651 2.97234 D84 -1.17880 0.00000 0.00248 0.00356 0.00604 -1.17276 D85 -1.08111 -0.00003 0.00210 0.00311 0.00521 -1.07590 D86 0.94232 0.00001 0.00245 0.00334 0.00579 0.94811 D87 3.08087 -0.00001 0.00224 0.00308 0.00532 3.08619 D88 1.15089 -0.00013 -0.00343 -0.00450 -0.00793 1.14296 D89 -1.93087 -0.00014 -0.00294 -0.00393 -0.00688 -1.93775 D90 -0.95742 -0.00007 -0.00338 -0.00462 -0.00801 -0.96543 D91 2.24401 -0.00008 -0.00290 -0.00406 -0.00695 2.23705 D92 -3.00628 -0.00009 -0.00374 -0.00493 -0.00867 -3.01495 D93 0.19515 -0.00010 -0.00326 -0.00436 -0.00762 0.18753 D94 -3.00900 -0.00006 0.00012 0.00055 0.00067 -3.00833 D95 0.08074 -0.00005 0.00033 0.00022 0.00055 0.08129 D96 0.07350 -0.00005 -0.00035 0.00001 -0.00035 0.07315 D97 -3.11995 -0.00004 -0.00015 -0.00032 -0.00048 -3.12042 D98 3.02120 0.00007 -0.00037 -0.00062 -0.00099 3.02021 D99 -0.08093 0.00002 -0.00035 -0.00014 -0.00049 -0.08142 D100 -0.06135 0.00007 0.00011 -0.00004 0.00007 -0.06127 D101 3.11971 0.00002 0.00012 0.00045 0.00057 3.12028 D102 -0.01204 -0.00002 0.00039 0.00005 0.00044 -0.01160 D103 3.08985 0.00004 -0.00010 0.00042 0.00032 3.09016 D104 -3.10177 -0.00002 0.00019 0.00038 0.00057 -3.10120 D105 0.00011 0.00003 -0.00030 0.00076 0.00045 0.00057 D106 -0.01229 -0.00002 0.00009 0.00003 0.00012 -0.01218 D107 -3.10061 -0.00006 0.00000 0.00011 0.00012 -3.10050 D108 3.08995 0.00002 0.00008 -0.00045 -0.00037 3.08958 D109 0.00163 -0.00001 -0.00001 -0.00037 -0.00037 0.00126 D110 3.02117 0.00010 -0.00068 0.00007 -0.00061 3.02056 D111 -0.06160 0.00006 -0.00018 -0.00006 -0.00025 -0.06184 D112 -0.08059 0.00004 -0.00018 -0.00031 -0.00049 -0.08108 D113 3.11983 0.00001 0.00031 -0.00044 -0.00013 3.11971 D114 -3.00911 -0.00007 0.00043 -0.00006 0.00038 -3.00873 D115 0.07376 -0.00004 -0.00006 0.00003 -0.00003 0.07372 D116 0.07925 -0.00004 0.00051 -0.00015 0.00036 0.07961 D117 -3.12107 -0.00001 0.00002 -0.00007 -0.00005 -3.12112 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.019642 0.001800 NO RMS Displacement 0.004605 0.001200 NO Predicted change in Energy=-3.840132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:34:08 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.403435 1.542239 1.746903 2 1 0 -0.490811 0.470370 1.420228 3 1 0 -1.375418 1.814485 2.243432 4 6 0 -0.232758 2.419324 0.513798 5 1 0 -0.332375 3.495975 0.814662 6 1 0 -1.079616 2.192233 -0.187250 7 6 0 1.084335 2.211264 -0.212918 8 1 0 1.479974 1.185985 0.015219 9 1 0 0.912515 2.261470 -1.320093 10 6 0 2.116434 3.251103 0.176770 11 1 0 2.174569 3.295061 1.298812 12 1 0 1.778003 4.262179 -0.172250 13 6 0 3.493111 2.959059 -0.387499 14 1 0 3.590288 3.436589 -1.397957 15 1 0 3.626024 1.854895 -0.534069 16 6 0 4.591744 3.480055 0.523356 17 1 0 5.529509 3.630781 -0.072796 18 1 0 4.294600 4.484743 0.924752 19 6 0 4.869714 2.520766 1.664402 20 1 0 3.928825 1.959711 1.918867 21 1 0 5.623980 1.758848 1.333873 22 6 0 5.370732 3.217563 2.913715 23 1 0 6.382521 3.656295 2.709482 24 1 0 4.685883 4.069422 3.169625 25 6 0 5.460301 2.267072 4.094135 26 1 0 5.594120 1.216365 3.723707 27 1 0 6.368170 2.522118 4.703294 28 6 0 4.252073 2.316423 5.019875 29 1 0 4.392240 1.544515 5.825962 30 1 0 4.224697 3.319137 5.526837 31 6 0 2.981500 2.070173 4.314624 32 6 0 2.722203 0.819208 3.734366 33 6 0 2.048272 3.104424 4.152118 34 6 0 1.595849 0.632684 2.933868 35 1 0 3.421663 0.012832 3.868989 36 6 0 0.914529 2.913582 3.363027 37 1 0 2.224116 4.063179 4.607820 38 6 0 0.701495 1.689870 2.710747 39 1 0 1.433996 -0.317895 2.456405 40 1 0 0.224172 3.725287 3.213945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123946 0.000000 3 H 1.124904 1.807440 0.000000 4 C 1.522812 2.164862 2.159429 0.000000 5 H 2.165919 3.089676 2.440641 1.122328 0.000000 6 H 2.149572 2.428063 2.477580 1.122589 1.806083 7 C 2.549892 2.859889 3.498781 1.518598 2.171053 8 H 2.583192 2.523916 3.676032 2.168677 3.042988 9 H 3.414013 3.561843 4.258303 2.167885 2.762415 10 C 3.425678 4.009537 4.304415 2.514785 2.542348 11 H 3.149488 3.885598 3.960659 2.679251 2.561160 12 H 3.979936 4.696948 4.665917 2.812461 2.452501 13 C 4.663274 5.033199 5.651055 3.871143 4.045716 14 H 5.424807 5.778927 6.367823 4.393782 4.504054 15 H 4.640811 4.762827 5.721063 4.038168 4.492343 16 C 5.495817 5.974525 6.429604 4.939743 4.932754 17 H 6.547758 6.961435 7.506121 5.917384 5.930214 18 H 5.604087 6.265848 6.404553 4.993177 4.732725 19 C 5.363806 5.744473 6.311559 5.231577 5.360487 20 H 4.355724 4.690411 5.316147 4.416360 4.662318 21 H 6.045431 6.249664 7.058467 5.950641 6.226183 22 C 6.124472 6.643437 6.923037 6.147836 6.083500 23 H 7.172516 7.684724 7.987182 7.079057 6.978960 24 H 5.857641 6.543068 6.533142 5.828317 5.572936 25 C 6.357537 6.767101 7.096266 6.727029 6.769066 26 H 6.323339 6.548962 7.150064 6.760409 6.984448 27 H 7.453525 7.876155 8.155662 7.818867 7.808147 28 C 5.743297 6.233804 6.295175 6.358382 6.331850 29 H 6.295810 6.663968 6.795092 7.097533 7.158444 30 H 6.234170 6.871370 6.663783 6.768244 6.557650 31 C 4.281319 4.795190 4.830937 4.989954 5.026372 32 C 3.773909 3.974969 4.472578 4.654484 5.002019 33 C 3.773108 4.566005 4.126582 4.348543 4.118180 34 C 2.496661 2.582945 3.271358 3.520316 4.050620 35 H 4.633974 4.638235 5.375907 5.513919 5.962718 36 C 2.495890 3.423263 2.775853 3.111055 2.896224 37 H 4.630767 5.517231 4.858353 5.049703 4.609275 38 C 1.473656 2.138741 2.132482 2.496301 2.815323 39 H 2.709178 2.323770 3.533442 3.747554 4.512316 40 H 2.704034 3.784588 2.674275 3.033994 2.473639 6 7 8 9 10 6 H 0.000000 7 C 2.164186 0.000000 8 H 2.757722 1.122396 0.000000 9 H 2.292753 1.121552 1.806027 0.000000 10 C 3.386509 1.516031 2.167001 2.160878 0.000000 11 H 3.743571 2.156051 2.564815 3.085410 1.124407 12 H 3.528581 2.165429 3.096277 2.463625 1.121884 13 C 4.640900 2.528217 2.712691 2.831225 1.516222 14 H 4.982192 3.030766 3.393480 2.925309 2.164813 15 H 4.730446 2.586565 2.314020 2.854166 2.175673 16 C 5.858990 3.801822 3.899240 4.291850 2.509921 17 H 6.764839 4.668430 4.731121 4.974675 3.443185 18 H 5.947634 4.094973 4.430708 4.628258 2.612614 19 C 6.239477 4.236652 3.998972 4.963252 3.213564 20 H 5.438223 3.563553 3.196779 4.436220 2.826192 21 H 6.887658 4.817221 4.386320 5.430844 3.983540 22 C 7.230094 5.400155 5.259903 6.222133 4.252346 23 H 8.137445 6.220878 6.115264 6.935703 4.977782 24 H 6.930615 5.278779 5.342503 6.137146 4.028511 25 C 7.817056 6.140269 5.800803 7.070803 5.243617 26 H 7.796579 6.068361 5.538953 6.960574 5.367981 27 H 8.916039 7.223897 6.903460 8.131008 6.252847 28 C 7.453621 6.117822 5.831724 7.165951 5.374964 29 H 8.155946 6.917721 6.509575 7.980514 6.324959 30 H 7.877590 6.635816 6.516270 7.679171 5.750880 31 C 6.064192 4.910986 4.639101 6.005608 4.389165 32 C 5.631881 4.494605 3.938237 5.559014 4.351730 33 C 5.426406 4.558558 4.595357 5.652045 3.978637 34 C 4.396781 3.557503 2.972892 4.606091 3.837801 35 H 6.439284 5.192126 4.471912 6.186984 5.081585 36 C 4.135386 3.648214 3.809480 4.728305 3.422094 37 H 6.116189 5.288497 5.470281 6.332977 4.506136 38 C 3.438475 2.994368 2.850580 4.076632 3.295534 39 H 4.428081 3.693805 2.867605 4.602934 4.289546 40 H 3.951992 3.843896 4.272815 4.813946 3.609700 11 12 13 14 15 11 H 0.000000 12 H 1.804607 0.000000 13 C 2.166817 2.164728 0.000000 14 H 3.049074 2.338447 1.121830 0.000000 15 H 2.745952 3.056323 1.121751 1.802590 0.000000 16 C 2.545249 3.002120 1.519239 2.167082 2.166081 17 H 3.640005 3.805568 2.167294 2.356764 2.643822 18 H 2.459633 2.754308 2.166126 2.643796 3.080788 19 C 2.827896 3.995559 2.509469 3.442921 2.612169 20 H 2.290206 3.781556 2.551053 3.646518 2.473777 21 H 3.776191 4.829763 2.990691 3.796526 2.736835 22 C 3.581811 4.849959 3.806612 4.669953 4.097326 23 H 4.452790 5.465626 4.292566 4.971508 4.622115 24 H 3.225876 4.434079 3.912639 4.739579 4.443510 25 C 4.434707 5.978446 4.943049 5.918428 4.995472 26 H 4.679147 6.246456 4.934900 5.930950 4.733897 27 H 5.456576 6.918697 5.862854 6.765954 5.949330 28 C 4.372649 6.071667 5.498063 6.548380 5.608140 29 H 5.336437 7.085089 6.435563 7.510531 6.413534 30 H 4.698915 6.273375 5.970281 6.954785 6.263945 31 C 3.353596 5.136665 4.812673 5.905192 4.896078 32 C 3.515917 5.292183 4.707763 5.826232 4.484314 33 C 2.862455 4.484819 4.766216 5.769877 5.100096 34 C 3.177511 4.780626 4.476953 5.532122 4.200238 35 H 4.351331 6.090171 5.177167 6.284208 4.777226 36 C 2.448307 3.881041 4.551659 5.486364 4.864194 37 H 3.397350 4.804965 5.270924 6.190993 5.768959 38 C 2.596179 4.010900 4.359254 5.317669 4.371377 39 H 3.865478 5.291998 4.802725 5.796710 4.297550 40 H 2.767106 3.764168 4.923765 5.716968 5.396163 16 17 18 19 20 16 C 0.000000 17 H 1.121391 0.000000 18 H 1.121968 1.802596 0.000000 19 C 1.516407 2.164560 2.176016 0.000000 20 H 2.167570 3.053094 2.738219 1.124636 0.000000 21 H 2.164487 2.343454 3.060251 1.121911 1.804470 22 C 2.527754 3.019140 2.592253 1.515694 2.156620 23 H 2.831447 2.910215 2.868972 2.161066 3.086113 24 H 2.712740 3.378965 2.316257 2.167447 2.566791 25 C 3.869907 4.384952 4.040038 2.513316 2.678000 26 H 4.046146 4.499668 4.495019 2.543022 2.565778 27 H 4.641682 4.974286 4.735922 3.388249 3.744294 28 C 4.657048 5.412455 4.633945 3.417957 3.138149 29 H 5.648340 6.359342 5.716321 4.301119 3.956328 30 H 5.019507 5.758085 4.747916 3.996480 3.866915 31 C 4.353661 5.308229 4.364127 3.285127 2.578619 32 C 4.570106 5.502761 4.878781 3.433926 2.460227 33 C 4.447276 5.499632 4.167392 3.806563 3.135962 34 C 4.784713 5.788116 5.114505 3.986801 2.869495 35 H 4.958224 5.750673 5.424808 3.639614 2.801879 36 C 4.680442 5.798042 4.454056 4.322397 3.475838 37 H 4.756947 5.746369 4.246129 4.247580 3.815898 38 C 4.808688 5.901268 4.889939 4.377131 3.333999 39 H 5.304005 6.225923 5.796063 4.526524 3.420614 40 H 5.135669 6.241650 4.731338 5.043115 4.303364 21 22 23 24 25 21 H 0.000000 22 C 2.165152 0.000000 23 H 2.463329 1.121568 0.000000 24 H 3.096573 1.122574 1.805820 0.000000 25 C 2.811428 1.518173 2.167416 2.168619 0.000000 26 H 2.450813 2.170434 2.757442 3.044969 1.122101 27 H 3.534034 2.163589 2.293872 2.752522 1.122652 28 C 3.972357 2.549384 3.416428 2.585463 1.522907 29 H 4.662830 3.498245 4.258319 3.676617 2.159182 30 H 4.687584 2.855193 3.564740 2.516361 2.164762 31 C 3.995559 2.997912 4.081569 2.865823 2.496365 32 C 3.881442 3.666098 4.743140 3.839123 3.118161 33 C 4.747501 3.547560 4.601247 2.975485 3.513754 34 C 4.478176 4.575122 5.666110 4.627641 4.353324 35 H 3.784915 3.870623 4.835903 4.306192 3.047677 36 C 5.256406 4.489101 5.556769 3.949239 4.649359 37 H 5.252403 3.672363 4.589289 2.851095 3.736678 38 C 5.111888 4.916993 6.011729 4.663496 4.989305 39 H 4.809251 5.310977 6.351860 5.507450 5.057207 40 H 6.046443 5.180251 6.179361 4.475183 5.506194 26 27 28 29 30 26 H 0.000000 27 H 1.806581 0.000000 28 C 2.165934 2.149512 0.000000 29 H 2.443701 2.473943 1.124841 0.000000 30 H 3.090024 2.430626 1.123920 1.807438 0.000000 31 C 2.811397 3.438728 1.473897 2.133224 2.138904 32 C 2.899268 4.139058 2.496936 2.773061 3.423461 33 C 4.039968 4.393677 2.496134 3.275555 2.583172 34 C 4.117122 5.429169 3.773847 4.124978 4.566329 35 H 2.487804 3.959101 2.705670 2.667923 3.784835 36 C 4.990912 5.629543 3.773717 4.476033 3.975394 37 H 4.499214 4.422349 2.708053 3.539534 2.323901 38 C 5.018772 6.064164 4.281500 4.831903 4.795605 39 H 4.611576 6.120478 4.631691 4.855274 5.517569 40 H 5.949024 6.435409 4.633601 5.380631 4.638817 31 32 33 34 35 31 C 0.000000 32 C 1.403156 0.000000 33 C 1.402497 2.418866 0.000000 34 C 2.427528 1.394367 2.792547 0.000000 35 H 2.150578 1.075924 3.394747 2.142957 0.000000 36 C 2.426777 2.791411 1.394438 2.418858 3.867308 37 H 2.152130 3.396227 1.076009 3.868479 4.287808 38 C 2.813446 2.426748 2.427411 1.402603 3.399014 39 H 3.398620 2.141416 3.868468 1.075996 2.460812 40 H 3.399081 3.867336 2.143124 3.394722 4.943213 36 37 38 39 40 36 C 0.000000 37 H 2.141518 0.000000 38 C 1.402970 3.398508 0.000000 39 H 3.396211 4.944358 2.152293 0.000000 40 H 1.075957 2.461063 2.150342 4.287757 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): 0.7060516 0.4775959 0.3306687 Leave Link 202 at Thu May 7 12:34:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:34:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.327111980 ECS= 6.589815141 EG= 0.701897548 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.618824669 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 651.0586761771 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:34:09 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:34:09 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:34:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:34:10 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.497717609248411E-01 DIIS: error= 5.79D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.497717609248411E-01 IErMin= 1 ErrMin= 5.79D-04 ErrMax= 5.79D-04 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.05D-04 MaxDP=1.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498592785692153E-01 Delta-E= -0.000087517644 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498592785692153E-01 IErMin= 2 ErrMin= 2.53D-04 ErrMax= 2.53D-04 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 2.39D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: -0.599D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.598D+00 0.160D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.37D-05 MaxDP=1.07D-03 DE=-8.75D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498789985942949E-01 Delta-E= -0.000019720025 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498789985942949E-01 IErMin= 3 ErrMin= 2.97D-05 ErrMax= 2.97D-05 EMaxC= 1.00D-01 BMatC= 7.05D-08 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D+00-0.593D+00 0.140D+01 Coeff: 0.193D+00-0.593D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.62D-04 DE=-1.97D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498794022395259E-01 Delta-E= -0.000000403645 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498794022395259E-01 IErMin= 4 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 7.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-01 0.259D+00-0.679D+00 0.150D+01 Coeff: -0.827D-01 0.259D+00-0.679D+00 0.150D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.94D-05 DE=-4.04D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498794131195837E-01 Delta-E= -0.000000010880 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498794131195837E-01 IErMin= 5 ErrMin= 1.03D-06 ErrMax= 1.03D-06 EMaxC= 1.00D-01 BMatC= 7.03D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-01-0.742D-01 0.199D+00-0.564D+00 0.142D+01 Coeff: 0.236D-01-0.742D-01 0.199D+00-0.564D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=4.75D-06 DE=-1.09D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498794135612570E-01 Delta-E= -0.000000000442 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498794135612570E-01 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.52D-07 EMaxC= 1.00D-01 BMatC= 2.97D-12 BMatP= 7.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.186D-01-0.501D-01 0.153D+00-0.511D+00 0.140D+01 Coeff: -0.592D-02 0.186D-01-0.501D-01 0.153D+00-0.511D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=1.06D-06 DE=-4.42D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498794135836533E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498794135836533E-01 IErMin= 7 ErrMin= 6.08D-08 ErrMax= 6.08D-08 EMaxC= 1.00D-01 BMatC= 2.90D-13 BMatP= 2.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.355D-02 0.957D-02-0.307D-01 0.121D+00-0.519D+00 Coeff-Com: 0.142D+01 Coeff: 0.113D-02-0.355D-02 0.957D-02-0.307D-01 0.121D+00-0.519D+00 Coeff: 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.34D-08 MaxDP=5.50D-07 DE=-2.24D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498794135859271E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498794135859271E-01 IErMin= 8 ErrMin= 3.44D-08 ErrMax= 3.44D-08 EMaxC= 1.00D-01 BMatC= 7.21D-14 BMatP= 2.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-03-0.583D-03 0.153D-02-0.358D-02 0.177D-02 0.970D-01 Coeff-Com: -0.803D+00 0.171D+01 Coeff: 0.187D-03-0.583D-03 0.153D-02-0.358D-02 0.177D-02 0.970D-01 Coeff: -0.803D+00 0.171D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=4.03D-07 DE=-2.27D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498794135878597E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498794135878597E-01 IErMin= 9 ErrMin= 1.50D-08 ErrMax= 1.50D-08 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 7.21D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.320D-03-0.834D-03 0.237D-02-0.725D-02 0.217D-01 Coeff-Com: 0.323D-01-0.599D+00 0.155D+01 Coeff: -0.102D-03 0.320D-03-0.834D-03 0.237D-02-0.725D-02 0.217D-01 Coeff: 0.323D-01-0.599D+00 0.155D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.18D-07 DE=-1.93D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498794135871776E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.90D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin=-0.498794135878597E-01 IErMin=10 ErrMin= 3.90D-09 ErrMax= 3.90D-09 EMaxC= 1.00D-01 BMatC= 2.32D-15 BMatP= 1.53D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-05-0.260D-04 0.764D-04-0.203D-03 0.631D-03-0.127D-02 Coeff-Com: 0.238D-01-0.178D-01-0.316D+00 0.131D+01 Coeff: 0.785D-05-0.260D-04 0.764D-04-0.203D-03 0.631D-03-0.127D-02 Coeff: 0.238D-01-0.178D-01-0.316D+00 0.131D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=6.14D-08 DE= 6.82D-13 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=3.44D-09 MaxDP=6.14D-08 DE= 6.82D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498794135872E-01 A.U. after 11 cycles Convg = 0.3445D-08 -V/T = 0.9997 KE=-1.436696597707D+02 PE=-1.099053620366D+03 EE= 5.916147245457D+02 Leave Link 502 at Thu May 7 12:34:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:34:10 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:34:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:34:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21693564D-02 1.24196090D-02-3.44397789D-02 Cartesian Forces: Max 0.016913231 RMS 0.005206727 Leave Link 716 at Thu May 7 12:34:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:34:11 2009, MaxMem= 157286400 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 203.1968260386 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:34:11 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.422D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:34:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:34:11 2009, MaxMem= 157286400 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= -231.084666148795 Leave Link 401 at Thu May 7 12:34:13 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:34:17 2009, MaxMem= 157286400 cpu: 4.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000002 CU -0.000004 UV -0.000002 TOTAL -230.774779 ITN= 1 MaxIt= 64 E= -230.7747703332 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747810554 DE=-1.07D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747822410 DE=-1.19D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747824512 DE=-2.10D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747825006 DE=-4.94D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747825143 DE=-1.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747825185 DE=-4.25D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747825200 ( 1) 0.9384146 ( 3)-0.1533123 ( 69)-0.1483693 ( 28) 0.1385332 ( 24)-0.1158163 ( 21)-0.1115874 ( 64)-0.1112893 ( 101)-0.0420357 ( 29)-0.0415833 ( 60)-0.0390883 ( 110) 0.0336835 ( 31)-0.0335481 ( 11)-0.0332322 ( 26) 0.0331970 ( 40)-0.0329007 ( 14)-0.0328265 ( 78)-0.0318243 ( 105) 0.0262846 ( 154)-0.0258369 ( 98) 0.0142930 ( 171) 0.0141581 ( 57)-0.0134954 ( 74)-0.0133142 ( 150)-0.0123506 ( 32) 0.0110903 ( 112) 0.0108901 ( 93)-0.0108854 ( 126) 0.0107139 ( 157) 0.0103262 ( 116) 0.0101404 ( 153) 0.0097892 ( 135) 0.0092871 ( 158) 0.0089432 ( 114) 0.0075181 ( 67) 0.0074773 ( 55) 0.0072346 ( 66)-0.0071557 ( 146) 0.0071087 ( 122)-0.0069713 ( 84)-0.0062204 ( 51) 0.0061784 ( 61)-0.0057596 ( 139)-0.0057384 ( 175)-0.0048588 ( 108) 0.0042187 ( 119) 0.0038957 ( 133) 0.0018027 ( 162) 0.0017855 ( 70) 0.0013471 ( 113) 0.0013301 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.127375D-06 0.189842D+01 3 0.538238D-08 -0.469356D-08 0.189538D+01 4 -0.288814D-07 -0.468813D-06 0.105057D-06 0.106012D+00 5 -0.525740D-08 -0.384631D-08 0.182051D-06 0.772445D-08 0.384781D-01 6 -0.193049D-07 0.126502D-06 -0.595921D-06 -0.549837D-08 0.160458D-06 6 6 0.102861D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:34:38 2009, MaxMem= 157286400 cpu: 20.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:34:38 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432953 TIMES. Leave Link 702 at Thu May 7 12:34:41 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876498 KCalc= 0 KAssym= 608361 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:34:50 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39454033D-02 2.00094267D-02-5.31379647D-02 Cartesian Forces: Max 0.012894503 RMS 0.002608997 Leave Link 716 at Thu May 7 12:34:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:34:50 2009, MaxMem= 157286400 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= 85.924753283 ECS= 2.332496021 EG= 0.202964779 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460214083 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 119.7446359174 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:34:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:34:50 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:34:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:34:51 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392404668438928E-01 DIIS: error= 3.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392404668438928E-01 IErMin= 1 ErrMin= 3.42D-04 ErrMax= 3.42D-04 EMaxC= 1.00D-01 BMatC= 4.25D-06 BMatP= 4.25D-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=1.27D-04 MaxDP=6.22D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392254850082168E-01 Delta-E= -0.000014981836 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392254850082168E-01 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 6.60D-07 BMatP= 4.25D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.564D+00 0.156D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.563D+00 0.156D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.90D-05 MaxDP=4.28D-04 DE=-1.50D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392220660360181E-01 Delta-E= -0.000003418972 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392220660360181E-01 IErMin= 3 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 6.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D+00-0.714D+00 0.149D+01 Coeff: 0.224D+00-0.714D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=8.64D-05 DE=-3.42D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392219370054363E-01 Delta-E= -0.000000129031 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392219370054363E-01 IErMin= 4 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 8.03D-10 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D+00 0.354D+00-0.852D+00 0.161D+01 Coeff: -0.108D+00 0.354D+00-0.852D+00 0.161D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=1.79D-05 DE=-1.29D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392219320710581E-01 Delta-E= -0.000000004934 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392219320710581E-01 IErMin= 5 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 8.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-01-0.852D-01 0.208D+00-0.454D+00 0.130D+01 Coeff: 0.260D-01-0.852D-01 0.208D+00-0.454D+00 0.130D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.23D-07 MaxDP=1.93D-06 DE=-4.93D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392219320010838E-01 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.50D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392219320010838E-01 IErMin= 6 ErrMin= 1.50D-07 ErrMax= 1.50D-07 EMaxC= 1.00D-01 BMatC= 9.50D-13 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.398D-01-0.975D-01 0.218D+00-0.726D+00 0.158D+01 Coeff: -0.121D-01 0.398D-01-0.975D-01 0.218D+00-0.726D+00 0.158D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.32D-06 DE=-7.00D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392219319911646E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392219319911646E-01 IErMin= 7 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 9.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-02-0.241D-01 0.592D-01-0.133D+00 0.462D+00-0.133D+01 Coeff-Com: 0.196D+01 Coeff: 0.735D-02-0.241D-01 0.592D-01-0.133D+00 0.462D+00-0.133D+01 Coeff: 0.196D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=8.41D-07 DE=-9.92D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392219319883793E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392219319883793E-01 IErMin= 8 ErrMin= 2.20D-08 ErrMax= 2.20D-08 EMaxC= 1.00D-01 BMatC= 2.40D-14 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-02 0.521D-02-0.127D-01 0.283D-01-0.103D+00 0.393D+00 Coeff-Com: -0.990D+00 0.168D+01 Coeff: -0.159D-02 0.521D-02-0.127D-01 0.283D-01-0.103D+00 0.393D+00 Coeff: -0.990D+00 0.168D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=2.92D-07 DE=-2.79D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392219319881235E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.65D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392219319881235E-01 IErMin= 9 ErrMin= 5.65D-09 ErrMax= 5.65D-09 EMaxC= 1.00D-01 BMatC= 1.86D-15 BMatP= 2.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.684D-03-0.170D-02 0.374D-02-0.108D-01 0.375D-03 Coeff-Com: 0.139D+00-0.609D+00 0.148D+01 Coeff: -0.208D-03 0.684D-03-0.170D-02 0.374D-02-0.108D-01 0.375D-03 Coeff: 0.139D+00-0.609D+00 0.148D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=7.18D-08 DE=-2.56D-13 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392219319881377E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.03D-10 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.392219319881235E-01 IErMin=10 ErrMin= 8.03D-10 ErrMax= 8.03D-10 EMaxC= 1.00D-01 BMatC= 7.30D-17 BMatP= 1.86D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.373D-03 0.920D-03-0.204D-02 0.648D-02-0.107D-01 Coeff-Com: -0.189D-01 0.150D+00-0.499D+00 0.137D+01 Coeff: 0.114D-03-0.373D-03 0.920D-03-0.204D-02 0.648D-02-0.107D-01 Coeff: -0.189D-01 0.150D+00-0.499D+00 0.137D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.39D-09 MaxDP=9.00D-09 DE= 1.42D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=1.39D-09 MaxDP=9.00D-09 DE= 1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392219319881E-01 A.U. after 11 cycles Convg = 0.1393D-08 -V/T = 1.0008 KE=-4.958729204599D+01 PE=-1.689994590964D+02 EE= 9.888133715702D+01 Leave Link 502 at Thu May 7 12:34:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:34:51 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:34:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:34:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91668063D-02 2.30193971D-02-6.10567714D-02 Cartesian Forces: Max 0.027841170 RMS 0.007175497 Leave Link 716 at Thu May 7 12:34:52 2009, MaxMem= 157286400 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: 0.039221931988 ONIOM: gridpoint 2 method: high system: model energy: -230.774782519974 ONIOM: gridpoint 3 method: low system: real energy: -0.049879413587 ONIOM: extrapolated energy = -230.863883865549 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.69479535D-02 9.40963859D-03-2.65209722D-02 ONIOM: Dipole moment (Debye): X= 0.0431 Y= 0.0239 Z= -0.0674 Tot= 0.0835 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:34:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.69479535D-02 9.40963859D-03-2.65209722D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134017 -0.000048732 0.000058114 2 1 0.000006574 -0.000024205 -0.000020955 3 1 0.000048638 -0.000036201 -0.000052160 4 6 -0.000013908 0.000140721 -0.000105253 5 1 0.000079583 -0.000056353 -0.000034292 6 1 0.000046891 -0.000022046 0.000013101 7 6 0.000101414 0.000035071 0.000067447 8 1 -0.000008370 -0.000009964 -0.000001391 9 1 -0.000038183 0.000011133 -0.000010075 10 6 -0.000244217 -0.000001080 -0.000117881 11 1 -0.000017365 0.000069003 0.000181549 12 1 0.000006028 -0.000045958 0.000032138 13 6 0.000120940 0.000121800 -0.000276955 14 1 -0.000009330 -0.000044338 0.000210538 15 1 0.000000793 -0.000078786 0.000050944 16 6 -0.000063945 -0.000039401 0.000081744 17 1 0.000009460 -0.000047541 -0.000055523 18 1 0.000009590 -0.000093810 0.000050968 19 6 0.000117485 0.000044414 -0.000218364 20 1 -0.000051800 0.000023096 -0.000034954 21 1 -0.000026801 0.000013198 0.000011151 22 6 -0.000165548 0.000185267 -0.000095534 23 1 0.000039949 -0.000032215 -0.000029494 24 1 0.000027978 -0.000103534 -0.000042150 25 6 0.000079503 0.000000929 0.000257083 26 1 0.000019340 -0.000044286 -0.000034501 27 1 -0.000043714 -0.000034285 -0.000030691 28 6 -0.000091622 -0.000148017 0.000042780 29 1 -0.000057957 0.000040996 -0.000045247 30 1 -0.000011896 0.000035184 0.000027318 31 6 0.000109424 -0.000023182 0.000018814 32 6 0.000079794 0.000058056 0.000056029 33 6 -0.000104494 0.000014307 -0.000008626 34 6 0.000020052 0.000048044 -0.000018940 35 1 0.000039374 0.000022198 -0.000009912 36 6 0.000063562 0.000045893 0.000048939 37 1 0.000000819 0.000003321 -0.000007620 38 6 0.000061018 0.000030169 0.000039045 39 1 -0.000002267 -0.000000583 -0.000006721 40 1 -0.000002774 -0.000008285 0.000009538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276955 RMS 0.000078212 Leave Link 716 at Thu May 7 12:34:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222666 RMS 0.000050952 Search for a local minimum. Step number 34 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50952D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -5.89D-06 DEPred=-3.84D-06 R= 1.53D+00 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.5227D+00 1.3602D-01 Trust test= 1.53D+00 RLast= 4.53D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00086 0.00147 0.00233 0.00300 0.00386 Eigenvalues --- 0.00599 0.01068 0.01115 0.01617 0.01720 Eigenvalues --- 0.01847 0.01889 0.01942 0.02134 0.02328 Eigenvalues --- 0.02361 0.02435 0.02752 0.03309 0.03559 Eigenvalues --- 0.03639 0.03879 0.03973 0.04267 0.04489 Eigenvalues --- 0.04557 0.04739 0.04777 0.04850 0.04870 Eigenvalues --- 0.04930 0.05050 0.05161 0.05571 0.05997 Eigenvalues --- 0.06329 0.06759 0.07012 0.08121 0.08176 Eigenvalues --- 0.08245 0.08340 0.08523 0.08701 0.08772 Eigenvalues --- 0.08982 0.09236 0.09434 0.09688 0.10500 Eigenvalues --- 0.12111 0.12235 0.12287 0.12473 0.12620 Eigenvalues --- 0.12783 0.13423 0.14228 0.15588 0.15971 Eigenvalues --- 0.16002 0.16044 0.16121 0.19193 0.20355 Eigenvalues --- 0.21133 0.21948 0.22703 0.23050 0.23180 Eigenvalues --- 0.24049 0.24234 0.24940 0.27883 0.28326 Eigenvalues --- 0.29029 0.29249 0.30416 0.32069 0.35293 Eigenvalues --- 0.36017 0.36350 0.36658 0.37038 0.37053 Eigenvalues --- 0.37146 0.37184 0.37207 0.37221 0.37226 Eigenvalues --- 0.37229 0.37230 0.37233 0.37240 0.37254 Eigenvalues --- 0.37266 0.37287 0.37344 0.37379 0.37590 Eigenvalues --- 0.37701 0.37978 0.38937 0.39423 0.40806 Eigenvalues --- 0.42426 0.43968 0.46325 0.46922 0.47185 Eigenvalues --- 0.50179 0.51998 0.53120 0.588741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.21726490D-06. DIIS coeffs: 1.41378 -0.26423 -0.35536 0.17329 0.03252 Iteration 1 RMS(Cart)= 0.00404979 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12395 0.00003 0.00006 0.00001 0.00007 2.12402 R2 2.12576 -0.00007 -0.00019 -0.00007 -0.00026 2.12550 R3 2.87770 0.00007 -0.00013 0.00055 0.00042 2.87812 R4 2.78481 0.00014 0.00005 0.00029 0.00034 2.78514 R5 2.12089 -0.00007 -0.00024 0.00001 -0.00023 2.12066 R6 2.12139 -0.00004 -0.00014 -0.00003 -0.00016 2.12122 R7 2.86973 -0.00016 0.00020 -0.00041 -0.00022 2.86952 R8 2.12102 0.00001 0.00016 -0.00018 -0.00002 2.12101 R9 2.11943 0.00002 0.00011 -0.00007 0.00004 2.11947 R10 2.86488 -0.00017 0.00012 -0.00040 -0.00029 2.86460 R11 2.12482 0.00018 0.00044 0.00009 0.00053 2.12535 R12 2.12005 -0.00005 -0.00011 -0.00007 -0.00018 2.11988 R13 2.86525 0.00010 0.00013 0.00005 0.00018 2.86542 R14 2.11995 -0.00021 -0.00034 -0.00029 -0.00063 2.11932 R15 2.11980 0.00007 0.00018 0.00007 0.00025 2.12005 R16 2.87095 -0.00010 -0.00003 -0.00027 -0.00030 2.87065 R17 2.11912 0.00003 0.00010 0.00001 0.00011 2.11923 R18 2.12021 -0.00007 -0.00022 0.00003 -0.00018 2.12003 R19 2.86559 -0.00018 -0.00050 0.00023 -0.00026 2.86533 R20 2.12525 0.00002 0.00015 0.00000 0.00015 2.12540 R21 2.12011 -0.00003 0.00005 -0.00022 -0.00017 2.11994 R22 2.86425 0.00008 -0.00004 0.00012 0.00008 2.86433 R23 2.11946 0.00003 0.00011 0.00000 0.00010 2.11956 R24 2.12136 -0.00011 -0.00024 0.00003 -0.00021 2.12115 R25 2.86893 0.00022 -0.00004 0.00053 0.00049 2.86942 R26 2.12046 0.00006 0.00012 0.00007 0.00019 2.12065 R27 2.12151 -0.00006 -0.00015 -0.00006 -0.00021 2.12129 R28 2.87788 0.00005 -0.00013 0.00021 0.00008 2.87796 R29 2.12564 -0.00007 -0.00007 -0.00008 -0.00015 2.12549 R30 2.12390 0.00004 0.00009 0.00001 0.00010 2.12400 R31 2.78526 -0.00018 -0.00019 -0.00004 -0.00023 2.78503 R32 2.65158 -0.00013 -0.00026 0.00004 -0.00023 2.65136 R33 2.65034 0.00006 0.00017 -0.00004 0.00013 2.65046 R34 2.63497 0.00002 -0.00002 0.00005 0.00003 2.63500 R35 2.03320 0.00001 0.00004 -0.00001 0.00003 2.03323 R36 2.63511 -0.00005 -0.00004 -0.00006 -0.00009 2.63501 R37 2.03336 0.00000 0.00000 0.00000 -0.00001 2.03336 R38 2.65054 0.00002 -0.00002 0.00000 -0.00002 2.65052 R39 2.03334 0.00000 0.00003 -0.00001 0.00002 2.03336 R40 2.65123 0.00004 0.00005 0.00006 0.00011 2.65133 R41 2.03326 -0.00001 -0.00003 0.00000 -0.00003 2.03324 A1 1.86703 0.00000 -0.00001 -0.00001 -0.00001 1.86702 A2 1.89931 -0.00002 -0.00022 0.00000 -0.00022 1.89909 A3 1.92189 0.00001 0.00013 -0.00011 0.00002 1.92192 A4 1.89112 0.00000 0.00007 0.00026 0.00033 1.89145 A5 1.91232 0.00000 0.00019 0.00016 0.00035 1.91267 A6 1.96913 0.00001 -0.00017 -0.00027 -0.00044 1.96869 A7 1.90234 0.00003 0.00020 0.00024 0.00044 1.90278 A8 1.88034 0.00002 -0.00006 0.00028 0.00023 1.88057 A9 1.98865 -0.00003 -0.00033 -0.00035 -0.00068 1.98797 A10 1.86974 0.00002 0.00009 0.00037 0.00046 1.87019 A11 1.91420 -0.00002 -0.00015 -0.00019 -0.00033 1.91387 A12 1.90468 -0.00001 0.00027 -0.00030 -0.00003 1.90465 A13 1.91092 0.00001 0.00025 -0.00018 0.00007 1.91100 A14 1.91071 -0.00001 -0.00013 -0.00024 -0.00037 1.91034 A15 1.95355 -0.00005 -0.00039 0.00013 -0.00026 1.95328 A16 1.87082 0.00000 -0.00001 0.00002 0.00002 1.87084 A17 1.91169 0.00001 0.00016 0.00013 0.00030 1.91198 A18 1.90428 0.00004 0.00013 0.00013 0.00026 1.90455 A19 1.89496 0.00005 0.00021 0.00021 0.00043 1.89539 A20 1.91008 0.00007 0.00010 0.00010 0.00020 1.91028 A21 1.97182 -0.00019 -0.00030 -0.00019 -0.00050 1.97132 A22 1.86587 -0.00005 -0.00011 -0.00014 -0.00024 1.86563 A23 1.90917 0.00008 0.00031 -0.00020 0.00010 1.90928 A24 1.90891 0.00006 -0.00020 0.00022 0.00002 1.90894 A25 1.90908 -0.00001 0.00013 -0.00005 0.00009 1.90917 A26 1.92389 -0.00002 -0.00020 -0.00009 -0.00029 1.92360 A27 1.94702 0.00004 -0.00016 0.00009 -0.00007 1.94695 A28 1.86611 0.00004 0.00023 0.00038 0.00062 1.86673 A29 1.90859 0.00000 -0.00005 0.00001 -0.00004 1.90855 A30 1.90732 -0.00004 0.00006 -0.00034 -0.00028 1.90704 A31 1.90932 -0.00001 -0.00013 -0.00036 -0.00049 1.90883 A32 1.90716 0.00004 -0.00006 0.00002 -0.00004 1.90713 A33 1.94632 -0.00004 0.00018 0.00000 0.00019 1.94651 A34 1.86639 0.00002 0.00012 0.00030 0.00042 1.86681 A35 1.90897 0.00003 0.00032 -0.00007 0.00025 1.90922 A36 1.92391 -0.00004 -0.00045 0.00011 -0.00033 1.92358 A37 1.90974 -0.00004 -0.00097 0.00043 -0.00054 1.90920 A38 1.90834 0.00002 0.00043 0.00006 0.00049 1.90883 A39 1.97142 -0.00003 -0.00010 -0.00018 -0.00029 1.97113 A40 1.86536 0.00000 0.00041 -0.00010 0.00030 1.86566 A41 1.89588 0.00002 -0.00008 -0.00011 -0.00019 1.89570 A42 1.91008 0.00003 0.00034 -0.00009 0.00025 1.91033 A43 1.90492 -0.00005 -0.00009 -0.00041 -0.00050 1.90442 A44 1.91251 -0.00004 -0.00012 -0.00026 -0.00038 1.91213 A45 1.95256 0.00009 0.00023 0.00062 0.00085 1.95342 A46 1.87028 0.00004 0.00022 0.00019 0.00042 1.87070 A47 1.91056 -0.00003 -0.00019 -0.00018 -0.00037 1.91019 A48 1.91117 -0.00001 -0.00005 0.00001 -0.00004 1.91113 A49 1.91410 -0.00008 -0.00041 0.00003 -0.00038 1.91372 A50 1.90431 0.00003 0.00020 -0.00004 0.00015 1.90446 A51 1.98837 0.00007 -0.00018 0.00013 -0.00004 1.98833 A52 1.87068 0.00000 0.00011 -0.00018 -0.00008 1.87061 A53 1.90248 0.00000 0.00036 -0.00008 0.00028 1.90275 A54 1.88009 -0.00003 -0.00005 0.00013 0.00008 1.88017 A55 1.89075 0.00001 0.00012 0.00025 0.00037 1.89112 A56 1.89909 0.00009 -0.00002 0.00017 0.00014 1.89923 A57 1.96887 -0.00011 -0.00026 -0.00020 -0.00045 1.96842 A58 1.86714 -0.00002 0.00008 -0.00003 0.00005 1.86719 A59 1.91311 0.00003 0.00001 -0.00027 -0.00027 1.91284 A60 1.92185 0.00000 0.00009 0.00010 0.00018 1.92204 A61 2.10149 -0.00013 -0.00044 -0.00006 -0.00050 2.10098 A62 2.10116 0.00009 0.00037 0.00004 0.00041 2.10157 A63 2.07896 0.00004 0.00005 0.00002 0.00008 2.07903 A64 2.10128 -0.00002 -0.00009 0.00002 -0.00007 2.10121 A65 2.09013 -0.00002 -0.00014 0.00001 -0.00012 2.09001 A66 2.09061 0.00004 0.00020 -0.00003 0.00016 2.09078 A67 2.10093 0.00000 0.00002 -0.00004 -0.00002 2.10091 A68 2.09354 0.00001 0.00005 -0.00001 0.00004 2.09358 A69 2.08803 0.00000 -0.00008 0.00006 -0.00003 2.08800 A70 2.10084 0.00003 0.00011 -0.00003 0.00008 2.10092 A71 2.08798 -0.00001 -0.00005 0.00006 0.00000 2.08799 A72 2.09367 -0.00002 -0.00006 -0.00002 -0.00009 2.09358 A73 2.10125 -0.00001 -0.00011 0.00009 -0.00002 2.10123 A74 2.09074 0.00001 -0.00007 0.00001 -0.00006 2.09067 A75 2.08997 0.00000 0.00017 -0.00007 0.00009 2.09007 A76 2.10207 -0.00001 -0.00045 0.00009 -0.00036 2.10171 A77 2.10055 0.00004 0.00046 -0.00008 0.00038 2.10093 A78 2.07904 -0.00003 -0.00002 -0.00003 -0.00005 2.07899 D1 2.96368 0.00003 0.00383 0.00222 0.00605 2.96973 D2 0.94050 -0.00002 0.00365 0.00151 0.00516 0.94565 D3 -1.17535 0.00001 0.00356 0.00191 0.00548 -1.16987 D4 0.93948 0.00005 0.00392 0.00209 0.00601 0.94549 D5 -1.08370 0.00000 0.00374 0.00138 0.00511 -1.07859 D6 3.08364 0.00002 0.00365 0.00178 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-0.00164 0.00030 -0.00134 0.88345 D26 -1.14598 0.00000 -0.00169 0.00029 -0.00140 -1.14738 D27 3.00578 0.00001 -0.00130 0.00007 -0.00123 3.00454 D28 -1.23802 0.00001 -0.00181 0.00035 -0.00146 -1.23949 D29 3.01439 0.00001 -0.00186 0.00034 -0.00152 3.01287 D30 0.88296 0.00001 -0.00147 0.00011 -0.00136 0.88161 D31 3.00226 -0.00002 -0.00197 0.00017 -0.00180 3.00045 D32 0.97148 -0.00002 -0.00202 0.00016 -0.00186 0.96962 D33 -1.15995 -0.00001 -0.00163 -0.00007 -0.00170 -1.16164 D34 1.55912 0.00003 -0.00217 -0.00275 -0.00492 1.55420 D35 -0.48794 0.00000 -0.00242 -0.00314 -0.00556 -0.49350 D36 -2.61025 0.00004 -0.00225 -0.00271 -0.00496 -2.61521 D37 -2.61112 0.00001 -0.00188 -0.00275 -0.00464 -2.61576 D38 1.62500 -0.00001 -0.00214 -0.00314 -0.00527 1.61973 D39 -0.49731 0.00003 -0.00196 -0.00271 -0.00467 -0.50198 D40 -0.57296 0.00003 -0.00195 -0.00290 -0.00486 -0.57782 D41 -2.62003 0.00000 -0.00221 -0.00329 -0.00549 -2.62552 D42 1.54085 0.00004 -0.00203 -0.00286 -0.00489 1.53596 D43 -2.74513 -0.00002 0.00141 -0.00223 -0.00082 -2.74595 D44 -0.70726 0.00002 0.00145 -0.00206 -0.00061 -0.70788 D45 1.42407 -0.00003 0.00097 -0.00190 -0.00093 1.42314 D46 -0.63104 -0.00001 0.00143 -0.00222 -0.00078 -0.63182 D47 1.40683 0.00003 0.00147 -0.00205 -0.00058 1.40626 D48 -2.74502 -0.00002 0.00099 -0.00189 -0.00090 -2.74592 D49 1.40618 0.00001 0.00172 -0.00194 -0.00022 1.40596 D50 -2.83914 0.00005 0.00176 -0.00177 -0.00001 -2.83915 D51 -0.70781 0.00000 0.00128 -0.00161 -0.00033 -0.70814 D52 -0.51782 0.00000 0.00049 0.00241 0.00290 -0.51492 D53 1.51972 0.00000 0.00068 0.00256 0.00323 1.52296 D54 -2.63207 0.00003 0.00135 0.00236 0.00371 -2.62836 D55 -2.63201 0.00002 0.00031 0.00291 0.00322 -2.62879 D56 -0.59447 0.00002 0.00050 0.00306 0.00355 -0.59091 D57 1.53693 0.00005 0.00117 0.00286 0.00403 1.54096 D58 1.60383 0.00000 0.00023 0.00251 0.00275 1.60658 D59 -2.64181 -0.00001 0.00042 0.00267 0.00309 -2.63873 D60 -0.51042 0.00002 0.00109 0.00247 0.00356 -0.50686 D61 -1.16047 -0.00003 -0.00192 0.00115 -0.00077 -1.16124 D62 0.88261 -0.00003 -0.00177 0.00100 -0.00078 0.88184 D63 3.00565 -0.00002 -0.00177 0.00125 -0.00052 3.00513 D64 3.00063 0.00003 -0.00056 0.00079 0.00023 3.00086 D65 -1.23947 0.00002 -0.00041 0.00064 0.00023 -1.23924 D66 0.88356 0.00004 -0.00041 0.00089 0.00049 0.88405 D67 0.96995 0.00000 -0.00119 0.00103 -0.00016 0.96979 D68 3.01303 0.00000 -0.00104 0.00088 -0.00016 3.01287 D69 -1.14712 0.00001 -0.00104 0.00113 0.00009 -1.14703 D70 0.44552 0.00000 -0.00181 0.00016 -0.00165 0.44387 D71 2.48965 -0.00002 -0.00180 -0.00007 -0.00188 2.48778 D72 -1.69205 0.00001 -0.00185 0.00015 -0.00170 -1.69374 D73 -1.66828 0.00002 -0.00172 0.00039 -0.00133 -1.66961 D74 0.37585 -0.00001 -0.00171 0.00016 -0.00155 0.37430 D75 2.47734 0.00002 -0.00175 0.00038 -0.00137 2.47596 D76 2.56933 -0.00001 -0.00184 0.00025 -0.00159 2.56773 D77 -1.66973 -0.00003 -0.00184 0.00002 -0.00182 -1.67155 D78 0.43176 0.00000 -0.00188 0.00024 -0.00164 0.43012 D79 3.09227 -0.00009 0.00165 -0.00198 -0.00033 3.09194 D80 -1.16692 -0.00005 0.00180 -0.00180 0.00001 -1.16691 D81 0.97117 -0.00006 0.00172 -0.00168 0.00004 0.97121 D82 0.94834 -0.00004 0.00203 -0.00205 -0.00001 0.94832 D83 2.97234 0.00000 0.00219 -0.00186 0.00032 2.97266 D84 -1.17276 -0.00001 0.00210 -0.00175 0.00036 -1.17240 D85 -1.07590 -0.00002 0.00175 -0.00186 -0.00011 -1.07601 D86 0.94811 0.00001 0.00190 -0.00168 0.00023 0.94833 D87 3.08619 0.00000 0.00182 -0.00156 0.00026 3.08645 D88 1.14296 -0.00008 -0.00352 -0.00177 -0.00528 1.13767 D89 -1.93775 -0.00008 -0.00318 -0.00183 -0.00501 -1.94276 D90 -0.96543 -0.00005 -0.00351 -0.00176 -0.00527 -0.97070 D91 2.23705 -0.00005 -0.00317 -0.00183 -0.00500 2.23206 D92 -3.01495 -0.00004 -0.00367 -0.00162 -0.00528 -3.02023 D93 0.18753 -0.00004 -0.00333 -0.00169 -0.00501 0.18252 D94 -3.00833 0.00000 0.00069 -0.00031 0.00038 -3.00794 D95 0.08129 -0.00002 -0.00006 -0.00012 -0.00018 0.08110 D96 0.07315 -0.00001 0.00037 -0.00024 0.00013 0.07327 D97 -3.12042 -0.00002 -0.00038 -0.00006 -0.00044 -3.12086 D98 3.02021 0.00001 -0.00062 0.00010 -0.00052 3.01969 D99 -0.08142 0.00000 -0.00023 0.00005 -0.00017 -0.08159 D100 -0.06127 0.00002 -0.00027 0.00003 -0.00023 -0.06151 D101 3.12028 0.00001 0.00012 -0.00001 0.00012 3.12040 D102 -0.01160 -0.00002 -0.00008 0.00003 -0.00004 -0.01164 D103 3.09016 0.00000 -0.00029 0.00008 -0.00021 3.08996 D104 -3.10120 0.00000 0.00068 -0.00015 0.00053 -3.10067 D105 0.00057 0.00002 0.00047 -0.00010 0.00037 0.00093 D106 -0.01218 -0.00002 -0.00013 0.00039 0.00025 -0.01192 D107 -3.10050 -0.00002 0.00013 -0.00020 -0.00006 -3.10056 D108 3.08958 0.00000 -0.00052 0.00043 -0.00009 3.08949 D109 0.00126 -0.00001 -0.00025 -0.00016 -0.00041 0.00085 D110 3.02056 0.00003 -0.00043 0.00007 -0.00036 3.02020 D111 -0.06184 0.00002 -0.00032 0.00039 0.00006 -0.06178 D112 -0.08108 0.00002 -0.00022 0.00002 -0.00019 -0.08127 D113 3.11971 0.00001 -0.00011 0.00034 0.00023 3.11993 D114 -3.00873 -0.00002 0.00056 -0.00029 0.00027 -3.00846 D115 0.07372 -0.00001 0.00042 -0.00059 -0.00017 0.07355 D116 0.07961 -0.00001 0.00029 0.00030 0.00059 0.08019 D117 -3.12112 0.00000 0.00015 -0.00001 0.00014 -3.12098 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.017093 0.001800 NO RMS Displacement 0.004051 0.001200 NO Predicted change in Energy=-1.984039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:34:52 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.402114 1.540940 1.745705 2 1 0 -0.485524 0.469712 1.415775 3 1 0 -1.375321 1.808307 2.242178 4 6 0 -0.233081 2.422082 0.514994 5 1 0 -0.330223 3.497876 0.819252 6 1 0 -1.081317 2.198180 -0.185274 7 6 0 1.082423 2.214343 -0.214450 8 1 0 1.475782 1.186930 0.007915 9 1 0 0.908847 2.270515 -1.321087 10 6 0 2.117226 3.249814 0.179091 11 1 0 2.176130 3.289456 1.301536 12 1 0 1.781575 4.263160 -0.165703 13 6 0 3.492771 2.955905 -0.387221 14 1 0 3.588978 3.432661 -1.397769 15 1 0 3.624153 1.851286 -0.532747 16 6 0 4.593230 3.476108 0.521616 17 1 0 5.530290 3.624517 -0.076332 18 1 0 4.298067 4.481525 0.922380 19 6 0 4.871147 2.517983 1.663469 20 1 0 3.930108 1.956795 1.917435 21 1 0 5.626258 1.756316 1.334596 22 6 0 5.369949 3.216604 2.912701 23 1 0 6.381744 3.655627 2.708834 24 1 0 4.683979 4.068107 3.166297 25 6 0 5.459313 2.268278 4.095211 26 1 0 5.592981 1.216864 3.726435 27 1 0 6.367195 2.524080 4.703826 28 6 0 4.251011 2.319753 5.020808 29 1 0 4.390420 1.549355 5.828358 30 1 0 4.223694 3.323495 5.525856 31 6 0 2.980867 2.072272 4.315477 32 6 0 2.725009 0.822051 3.732384 33 6 0 2.044833 3.104456 4.155408 34 6 0 1.599208 0.634424 2.931340 35 1 0 3.426957 0.017465 3.864883 36 6 0 0.911772 2.912508 3.365693 37 1 0 2.218145 4.062650 4.613246 38 6 0 0.702018 1.689686 2.710566 39 1 0 1.439989 -0.315413 2.451495 40 1 0 0.219255 3.722716 3.218609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123983 0.000000 3 H 1.124768 1.807351 0.000000 4 C 1.523034 2.164920 2.159768 0.000000 5 H 2.166352 3.090264 2.443684 1.122204 0.000000 6 H 2.149875 2.430211 2.476078 1.122503 1.806218 7 C 2.549417 2.856540 3.498627 1.518484 2.170614 8 H 2.582969 2.518569 3.675164 2.168626 3.043089 9 H 3.414105 3.560558 4.257689 2.167525 2.760934 10 C 3.423682 4.004080 4.304899 2.514341 2.541918 11 H 3.146734 3.879227 3.961239 2.678671 2.560828 12 H 3.979002 4.693725 4.667996 2.812784 2.452649 13 C 4.660647 5.025811 5.650579 3.870521 4.045318 14 H 5.421149 5.770326 6.366475 4.391818 4.503285 15 H 4.636645 4.753412 5.718111 4.037551 4.491798 16 C 5.495155 5.969227 6.431601 4.940070 4.932489 17 H 6.546337 6.954796 7.507434 5.917090 5.929901 18 H 5.605052 6.262652 6.409001 4.993853 4.732787 19 C 5.363641 5.740268 6.313232 5.232717 5.359770 20 H 4.355521 4.686243 5.317432 4.417631 4.661690 21 H 6.046211 6.246264 7.060348 5.953725 6.227221 22 C 6.122617 6.638732 6.923263 6.146072 6.078948 23 H 7.170791 7.679936 7.987642 7.077463 6.974662 24 H 5.854314 6.537318 6.532672 5.823768 5.565609 25 C 6.356534 6.764267 7.096304 6.726437 6.764802 26 H 6.322141 6.545655 7.149129 6.760835 6.981337 27 H 7.452555 7.873466 8.155893 7.817951 7.803435 28 C 5.743207 6.233272 6.295870 6.357666 6.326828 29 H 6.295753 6.664184 6.794962 7.097200 7.153485 30 H 6.234191 6.871213 6.665381 6.766396 6.551388 31 C 4.281425 4.795032 4.831627 4.989539 5.021878 32 C 3.773936 3.974713 4.472820 4.654244 4.998082 33 C 3.773433 4.566198 4.127699 4.348234 4.114074 34 C 2.496555 2.582667 3.271202 3.520188 4.047588 35 H 4.633969 4.637905 5.376073 5.513602 5.958651 36 C 2.496369 3.423721 2.777110 3.110899 2.893021 37 H 4.631152 5.517504 4.859735 5.049321 4.605165 38 C 1.473835 2.138943 2.132791 2.496267 2.812853 39 H 2.708787 2.323088 3.532700 3.747409 4.509882 40 H 2.704754 3.785361 2.676014 3.034105 2.471719 6 7 8 9 10 6 H 0.000000 7 C 2.163996 0.000000 8 H 2.756574 1.122388 0.000000 9 H 2.292608 1.121574 1.806050 0.000000 10 C 3.386646 1.515880 2.167082 2.160958 0.000000 11 H 3.743320 2.156450 2.566040 3.085838 1.124689 12 H 3.529968 2.165373 3.096263 2.463168 1.121791 13 C 4.640820 2.527755 2.711762 2.831701 1.516317 14 H 4.980536 3.027766 3.388931 2.922254 2.164712 15 H 4.731016 2.587183 2.312830 2.858342 2.175643 16 C 5.859460 3.802580 3.901629 4.292283 2.509807 17 H 6.764588 4.668104 4.731592 4.973979 3.443058 18 H 5.947968 4.095469 4.433497 4.626934 2.612596 19 C 6.241149 4.239482 4.005130 4.966753 3.212948 20 H 5.440039 3.566591 3.203541 4.440097 2.824939 21 H 6.891793 4.822424 4.394399 5.437925 3.984851 22 C 7.228656 5.400600 5.265159 6.222658 4.248992 23 H 8.136172 6.221391 6.120286 6.936239 4.974978 24 H 6.925914 5.276087 5.345006 6.133480 4.022589 25 C 7.817116 6.142740 5.808944 7.074110 5.241084 26 H 7.798121 6.072122 5.547938 6.966259 5.366321 27 H 8.915707 7.225939 6.911258 8.133722 6.249973 28 C 7.453308 6.120375 5.840744 7.168830 5.372177 29 H 8.156265 6.921025 6.519512 7.984735 6.322436 30 H 7.875689 6.636935 6.524079 7.679687 5.747219 31 C 6.064153 4.913707 4.648033 6.008613 4.386590 32 C 5.632929 4.496005 3.945298 5.561840 4.346185 33 C 5.425465 4.562258 4.604610 5.654902 3.979632 34 C 4.398162 3.557977 2.977736 4.608310 3.831903 35 H 6.440794 5.192694 4.477827 6.189620 5.074302 36 C 4.134252 3.651573 3.817120 4.730547 3.423643 37 H 6.114613 5.292708 5.479959 6.335797 4.509171 38 C 3.438712 2.995946 2.855836 4.078525 3.293202 39 H 4.430314 3.692530 2.868693 4.604510 4.281742 40 H 3.949951 3.847875 4.279910 4.815938 3.614499 11 12 13 14 15 11 H 0.000000 12 H 1.804595 0.000000 13 C 2.167188 2.164758 0.000000 14 H 3.050065 2.339749 1.121498 0.000000 15 H 2.744029 3.057278 1.121883 1.802843 0.000000 16 C 2.546662 2.999544 1.519081 2.166668 2.165834 17 H 3.641590 3.803777 2.166836 2.356204 2.643108 18 H 2.463210 2.750335 2.165888 2.643107 3.080537 19 C 2.826532 3.992113 2.509388 3.442640 2.612058 20 H 2.287303 3.778224 2.549691 3.644876 2.471464 21 H 3.775579 4.828743 2.992564 3.798218 2.739419 22 C 3.577938 4.842343 3.805423 4.668906 4.096707 23 H 4.449917 5.458353 4.292008 4.971262 4.622533 24 H 3.220704 4.423146 3.909407 4.736404 4.440772 25 C 4.430205 5.971659 4.942906 5.918342 4.995968 26 H 4.674466 6.241432 4.935312 5.931546 4.734914 27 H 5.452192 6.911196 5.862384 6.765609 5.949675 28 C 4.367888 6.064227 5.497854 6.547899 5.608422 29 H 5.331337 7.078106 6.435650 7.510397 6.414202 30 H 4.694524 6.264244 5.969410 6.953514 6.263667 31 C 3.348579 5.130231 4.812300 5.904375 4.895706 32 C 3.506904 5.284542 4.702546 5.820670 4.478742 33 C 2.862874 4.481507 4.770123 5.773204 5.103282 34 C 3.168326 4.774166 4.470761 5.525441 4.192977 35 H 4.340649 6.081022 5.169057 6.275772 4.768746 36 C 2.449783 3.879637 4.554976 5.488950 4.866317 37 H 3.401032 4.803036 5.277711 6.197450 5.774794 38 C 2.591840 4.007634 4.357511 5.315159 4.368531 39 H 3.854788 5.284859 4.793094 5.786454 4.286124 40 H 2.773489 3.766496 4.930104 5.722772 5.400764 16 17 18 19 20 16 C 0.000000 17 H 1.121449 0.000000 18 H 1.121871 1.802848 0.000000 19 C 1.516268 2.164670 2.175576 0.000000 20 H 2.167106 3.052373 2.738574 1.124715 0.000000 21 H 2.164663 2.343097 3.059539 1.121823 1.804666 22 C 2.527433 3.020996 2.590431 1.515736 2.156575 23 H 2.831065 2.912575 2.866223 2.160770 3.085914 24 H 2.711648 3.380482 2.314089 2.167120 2.566245 25 C 3.870340 4.387048 4.039036 2.514291 2.679216 26 H 4.046547 4.501306 4.494166 2.543576 2.566150 27 H 4.641571 4.976071 4.734154 3.388505 3.745021 28 C 4.658003 5.414776 4.633852 3.419881 3.140962 29 H 5.649337 6.361679 5.716185 4.302980 3.958941 30 H 5.020185 5.760409 4.747479 3.998259 3.869724 31 C 4.354750 5.310086 4.364932 3.287090 2.581666 32 C 4.565446 5.498157 4.874668 3.429650 2.456409 33 C 4.453863 5.506950 4.174429 3.813366 3.143233 34 C 4.779760 5.782746 5.110768 3.982571 2.865269 35 H 4.949730 5.741777 5.417101 3.631045 2.794050 36 C 4.686102 5.803895 4.460784 4.327801 3.481550 37 H 4.767232 5.757987 4.257233 4.257417 3.825290 38 C 4.808776 5.901066 4.891169 4.377684 3.334811 39 H 5.295563 6.216391 5.789423 4.519066 3.413040 40 H 5.144535 6.250870 4.741853 5.050736 4.310680 21 22 23 24 25 21 H 0.000000 22 C 2.165306 0.000000 23 H 2.463062 1.121621 0.000000 24 H 3.096352 1.122464 1.806051 0.000000 25 C 2.812645 1.518433 2.167408 2.168735 0.000000 26 H 2.452143 2.170452 2.757757 3.044605 1.122200 27 H 3.534142 2.163843 2.293601 2.753403 1.122540 28 C 3.974535 2.549604 3.416110 2.585229 1.522949 29 H 4.665193 3.498607 4.258308 3.676527 2.159440 30 H 4.689338 2.855504 3.564141 2.516709 2.164944 31 C 3.997946 2.997498 4.080966 2.864361 2.495923 32 C 3.878077 3.660802 4.737987 3.833392 3.114424 33 C 4.754059 3.551521 4.604907 2.978599 3.515892 34 C 4.474971 4.570174 5.661257 4.621817 4.350229 35 H 3.776622 3.862170 4.827363 4.298351 3.041328 36 C 5.261988 4.491438 5.559162 3.950280 4.650523 37 H 5.261555 3.679881 4.596522 2.859026 3.740763 38 C 5.113303 4.915477 6.010342 4.660534 4.988373 39 H 4.802538 5.304002 6.344788 5.499969 5.052943 40 H 6.054083 5.184533 6.183902 4.478369 5.508360 26 27 28 29 30 26 H 0.000000 27 H 1.806520 0.000000 28 C 2.166252 2.149526 0.000000 29 H 2.444337 2.474328 1.124760 0.000000 30 H 3.090429 2.430924 1.123973 1.807451 0.000000 31 C 2.811020 3.438337 1.473773 2.132860 2.138970 32 C 2.895025 4.135955 2.496364 2.774108 3.423422 33 C 4.041828 4.395499 2.496378 3.273971 2.583320 34 C 4.113592 5.426436 3.773364 4.125613 4.566240 35 H 2.479795 3.953725 2.704766 2.670240 3.784634 36 C 4.991899 5.630552 3.773762 4.474807 3.975429 37 H 4.502716 4.426061 2.708568 3.537221 2.324099 38 C 5.017675 6.063293 4.281303 4.831628 4.795559 39 H 4.606591 6.116623 4.631125 4.856502 5.517459 40 H 5.950975 6.437372 4.633712 5.378932 4.638782 31 32 33 34 35 31 C 0.000000 32 C 1.403037 0.000000 33 C 1.402565 2.418877 0.000000 34 C 2.427391 1.394383 2.792487 0.000000 35 H 2.150410 1.075939 3.394729 2.143084 0.000000 36 C 2.426776 2.791470 1.394389 2.418863 3.867379 37 H 2.152213 3.396221 1.076006 3.868414 4.287750 38 C 2.813408 2.426808 2.427405 1.402593 3.399127 39 H 3.398496 2.141443 3.868418 1.076007 2.460999 40 H 3.399057 3.867380 2.143029 3.394752 4.943269 36 37 38 39 40 36 C 0.000000 37 H 2.141454 0.000000 38 C 1.403026 3.398498 0.000000 39 H 3.396210 4.944303 2.152241 0.000000 40 H 1.075942 2.460920 2.150437 4.287790 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): 0.7061253 0.4776278 0.3307135 Leave Link 202 at Thu May 7 12:34:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:34:53 2009, MaxMem= 157286400 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= 556.349425664 ECS= 6.590029111 EG= 0.701868107 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.641322881 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 651.0811743900 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:34:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:34:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:34:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:34:53 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.498022015218567E-01 DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498022015218567E-01 IErMin= 1 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.22D-05 MaxDP=1.24D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498673039844562E-01 Delta-E= -0.000065102463 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498673039844562E-01 IErMin= 2 ErrMin= 2.17D-04 ErrMax= 2.17D-04 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: -0.638D+00 0.164D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.637D+00 0.164D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=9.23D-04 DE=-6.51D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498834904202567E-01 Delta-E= -0.000016186436 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498834904202567E-01 IErMin= 3 ErrMin= 2.79D-05 ErrMax= 2.79D-05 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D+00-0.629D+00 0.142D+01 Coeff: 0.212D+00-0.629D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.20D-04 DE=-1.62D-05 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498838822486505E-01 Delta-E= -0.000000391828 Rises=F Damp=F DIIS: error= 6.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498838822486505E-01 IErMin= 4 ErrMin= 6.06D-06 ErrMax= 6.06D-06 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 6.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-01 0.222D+00-0.587D+00 0.144D+01 Coeff: -0.731D-01 0.222D+00-0.587D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=2.36D-05 DE=-3.92D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498838957943235E-01 Delta-E= -0.000000013546 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498838957943235E-01 IErMin= 5 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01-0.536D-01 0.145D+00-0.511D+00 0.140D+01 Coeff: 0.176D-01-0.536D-01 0.145D+00-0.511D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.95D-07 MaxDP=5.58D-06 DE=-1.35D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498838965179402E-01 Delta-E= -0.000000000724 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498838965179402E-01 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 EMaxC= 1.00D-01 BMatC= 4.65D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.139D-01-0.374D-01 0.139D+00-0.493D+00 0.138D+01 Coeff: -0.458D-02 0.139D-01-0.374D-01 0.139D+00-0.493D+00 0.138D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=1.57D-06 DE=-7.24D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498838965557979E-01 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498838965557979E-01 IErMin= 7 ErrMin= 9.86D-08 ErrMax= 9.86D-08 EMaxC= 1.00D-01 BMatC= 6.36D-13 BMatP= 4.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-02-0.473D-02 0.127D-01-0.472D-01 0.182D+00-0.710D+00 Coeff-Com: 0.156D+01 Coeff: 0.156D-02-0.473D-02 0.127D-01-0.472D-01 0.182D+00-0.710D+00 Coeff: 0.156D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.55D-08 MaxDP=9.69D-07 DE=-3.79D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498838965637560E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498838965637560E-01 IErMin= 8 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 6.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-04 0.142D-03-0.451D-03 0.178D-02-0.108D-01 0.121D+00 Coeff-Com: -0.837D+00 0.172D+01 Coeff: -0.430D-04 0.142D-03-0.451D-03 0.178D-02-0.108D-01 0.121D+00 Coeff: -0.837D+00 0.172D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.89D-08 MaxDP=6.90D-07 DE=-7.96D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498838965652340E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498838965652340E-01 IErMin= 9 ErrMin= 1.98D-08 ErrMax= 1.98D-08 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 1.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-05-0.775D-05 0.188D-04-0.172D-03 0.782D-03 0.707D-02 Coeff-Com: 0.150D-01-0.456D+00 0.143D+01 Coeff: 0.256D-05-0.775D-05 0.188D-04-0.172D-03 0.782D-03 0.707D-02 Coeff: 0.150D-01-0.456D+00 0.143D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=2.88D-07 DE=-1.48D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E=-0.498838965680761E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.11D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin=-0.498838965680761E-01 IErMin=10 ErrMin= 4.11D-09 ErrMax= 4.11D-09 EMaxC= 1.00D-01 BMatC= 3.67D-15 BMatP= 3.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-06-0.376D-06 0.528D-05-0.433D-04 0.300D-03-0.385D-02 Coeff-Com: 0.369D-01-0.537D-01-0.221D+00 0.124D+01 Coeff: -0.409D-06-0.376D-06 0.528D-05-0.433D-04 0.300D-03-0.385D-02 Coeff: 0.369D-01-0.537D-01-0.221D+00 0.124D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=5.93D-08 DE=-2.84D-12 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=3.72D-09 MaxDP=5.93D-08 DE=-2.84D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498838965681E-01 A.U. after 11 cycles Convg = 0.3722D-08 -V/T = 0.9997 KE=-1.436706448228D+02 PE=-1.099097227766D+03 EE= 5.916368143024D+02 Leave Link 502 at Thu May 7 12:34:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:34:55 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:34:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:34:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21652822D-02 1.27888199D-02-3.45943368D-02 Cartesian Forces: Max 0.016928715 RMS 0.005204084 Leave Link 716 at Thu May 7 12:34:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:34:56 2009, MaxMem= 157286400 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 203.1974723757 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:34:56 2009, MaxMem= 157286400 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 5.422D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:34:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:34:57 2009, MaxMem= 157286400 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= -231.084664927962 Leave Link 401 at Thu May 7 12:34:57 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:35:01 2009, MaxMem= 157286400 cpu: 3.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000006 CU -0.000003 UV -0.000006 TOTAL -230.774769 ITN= 1 MaxIt= 64 E= -230.7747533894 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747734457 DE=-2.01D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747761209 DE=-2.68D-06 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747766766 DE=-5.56D-07 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747768179 DE=-1.41D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747768584 DE=-4.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7747768712 DE=-1.28D-08 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7747768757 DE=-4.45D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747768774 ( 1) 0.9384147 ( 3)-0.1533181 ( 69)-0.1483666 ( 28) 0.1385328 ( 24)-0.1158129 ( 21)-0.1115879 ( 64)-0.1112888 ( 101)-0.0420358 ( 29)-0.0415827 ( 60)-0.0390885 ( 110) 0.0336834 ( 31)-0.0335487 ( 11)-0.0332305 ( 26) 0.0331978 ( 40)-0.0328986 ( 14)-0.0328262 ( 78)-0.0318233 ( 105) 0.0262849 ( 154)-0.0258365 ( 98) 0.0142933 ( 171) 0.0141580 ( 57)-0.0135062 ( 74)-0.0133248 ( 150)-0.0123504 ( 32) 0.0110992 ( 112) 0.0108986 ( 93)-0.0108942 ( 126) 0.0107222 ( 157) 0.0103262 ( 116) 0.0101403 ( 153) 0.0097892 ( 135) 0.0092873 ( 158) 0.0089428 ( 114) 0.0075240 ( 67) 0.0074776 ( 55) 0.0072398 ( 66)-0.0071609 ( 146) 0.0071084 ( 122)-0.0069767 ( 84)-0.0062254 ( 51) 0.0061834 ( 61)-0.0057642 ( 139)-0.0057429 ( 175)-0.0048588 ( 108) 0.0042218 ( 119) 0.0038985 ( 133) 0.0018027 ( 162) 0.0017855 ( 70) 0.0012351 ( 113) 0.0012188 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.178659D-06 0.189842D+01 3 0.548490D-08 0.490299D-09 0.189538D+01 4 -0.116436D-07 -0.282370D-06 0.161699D-07 0.106015D+00 5 -0.510425D-07 -0.132291D-08 0.635385D-07 0.413121D-08 0.384782D-01 6 0.392662D-08 0.141896D-06 -0.644770D-06 0.278996D-09 0.235245D-06 6 6 0.102858D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:35:22 2009, MaxMem= 157286400 cpu: 20.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:35:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432958 TIMES. Leave Link 702 at Thu May 7 12:35:25 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876499 KCalc= 0 KAssym= 608360 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:35:33 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.41284113D-02 2.02694944D-02-5.33162896D-02 Cartesian Forces: Max 0.012917490 RMS 0.002607736 Leave Link 716 at Thu May 7 12:35:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:35:33 2009, MaxMem= 157286400 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= 85.924953245 ECS= 2.332504452 EG= 0.202963800 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460421497 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 119.7448433316 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:35:33 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:35:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:35:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:35:34 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392576600828960E-01 DIIS: error= 3.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392576600828960E-01 IErMin= 1 ErrMin= 3.65D-04 ErrMax= 3.65D-04 EMaxC= 1.00D-01 BMatC= 5.67D-06 BMatP= 5.67D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.71D-04 MaxDP=7.17D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392331639635302E-01 Delta-E= -0.000024496119 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392331639635302E-01 IErMin= 2 ErrMin= 1.62D-04 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 5.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: -0.722D+00 0.172D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.721D+00 0.172D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=6.09D-04 DE=-2.45D-05 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392258923446320E-01 Delta-E= -0.000007271619 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392258923446320E-01 IErMin= 3 ErrMin= 2.25D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 1.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00-0.732D+00 0.146D+01 Coeff: 0.267D+00-0.732D+00 0.146D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=1.09D-04 DE=-7.27D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392257099711060E-01 Delta-E= -0.000000182374 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392257099711060E-01 IErMin= 4 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 2.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D+00 0.316D+00-0.702D+00 0.150D+01 Coeff: -0.114D+00 0.316D+00-0.702D+00 0.150D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=1.46D-05 DE=-1.82D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392257058535535E-01 Delta-E= -0.000000004118 Rises=F Damp=F DIIS: error= 5.48D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392257058535535E-01 IErMin= 5 ErrMin= 5.48D-07 ErrMax= 5.48D-07 EMaxC= 1.00D-01 BMatC= 2.23D-11 BMatP= 7.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-01-0.939D-01 0.210D+00-0.519D+00 0.137D+01 Coeff: 0.338D-01-0.939D-01 0.210D+00-0.519D+00 0.137D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.07D-07 MaxDP=4.13D-06 DE=-4.12D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392257057085033E-01 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392257057085033E-01 IErMin= 6 ErrMin= 2.12D-07 ErrMax= 2.12D-07 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.365D-01-0.817D-01 0.208D+00-0.690D+00 0.154D+01 Coeff: -0.131D-01 0.365D-01-0.817D-01 0.208D+00-0.690D+00 0.154D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=2.12D-06 DE=-1.45D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392257056866612E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.74D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392257056866612E-01 IErMin= 7 ErrMin= 8.74D-08 ErrMax= 8.74D-08 EMaxC= 1.00D-01 BMatC= 4.04D-13 BMatP= 1.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-02-0.127D-01 0.284D-01-0.743D-01 0.293D+00-0.105D+01 Coeff-Com: 0.182D+01 Coeff: 0.457D-02-0.127D-01 0.284D-01-0.743D-01 0.293D+00-0.105D+01 Coeff: 0.182D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.75D-07 MaxDP=1.20D-06 DE=-2.18D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392257056804510E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392257056804510E-01 IErMin= 8 ErrMin= 3.64D-08 ErrMax= 3.64D-08 EMaxC= 1.00D-01 BMatC= 6.22D-14 BMatP= 4.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-04 0.949D-04-0.165D-03 0.139D-02-0.281D-01 0.275D+00 Coeff-Com: -0.100D+01 0.175D+01 Coeff: -0.380D-04 0.949D-04-0.165D-03 0.139D-02-0.281D-01 0.275D+00 Coeff: -0.100D+01 0.175D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.70D-08 MaxDP=4.98D-07 DE=-6.21D-12 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392257056794278E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.69D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392257056794278E-01 IErMin= 9 ErrMin= 6.69D-09 ErrMax= 6.69D-09 EMaxC= 1.00D-01 BMatC= 3.67D-15 BMatP= 6.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-03 0.919D-03-0.211D-02 0.511D-02-0.129D-01-0.132D-01 Coeff-Com: 0.221D+00-0.669D+00 0.147D+01 Coeff: -0.328D-03 0.919D-03-0.211D-02 0.511D-02-0.129D-01-0.132D-01 Coeff: 0.221D+00-0.669D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=9.92D-08 DE=-1.02D-12 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 3: E= 0.392257056793710E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.18D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.392257056793710E-01 IErMin=10 ErrMin= 1.18D-09 ErrMax= 1.18D-09 EMaxC= 1.00D-01 BMatC= 1.66D-16 BMatP= 3.67D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.358D-03 0.819D-03-0.201D-02 0.555D-02 0.764D-04 Coeff-Com: -0.659D-01 0.218D+00-0.585D+00 0.143D+01 Coeff: 0.128D-03-0.358D-03 0.819D-03-0.201D-02 0.555D-02 0.764D-04 Coeff: -0.659D-01 0.218D+00-0.585D+00 0.143D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.04D-09 MaxDP=1.24D-08 DE=-5.68D-14 OVMax= 0.00D+00 Cycle 11 Pass 2 IDiag 1: RMSDP=2.04D-09 MaxDP=1.24D-08 DE=-5.68D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392257056794E-01 A.U. after 11 cycles Convg = 0.2036D-08 -V/T = 1.0008 KE=-4.958729980420D+01 PE=-1.689998424430D+02 EE= 9.888152462125D+01 Leave Link 502 at Thu May 7 12:35:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:35:34 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:35:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:35:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.92474273D-02 2.33122839D-02-6.13556071D-02 Cartesian Forces: Max 0.027867709 RMS 0.007172558 Leave Link 716 at Thu May 7 12:35:35 2009, MaxMem= 157286400 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: 0.039225705679 ONIOM: gridpoint 2 method: high system: model energy: -230.774776877393 ONIOM: gridpoint 3 method: low system: real energy: -0.049883896568 ONIOM: extrapolated energy = -230.863886479640 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70462663D-02 9.74603045D-03-2.65550193D-02 ONIOM: Dipole moment (Debye): X= 0.0433 Y= 0.0248 Z= -0.0675 Tot= 0.0839 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:35:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70462663D-02 9.74603045D-03-2.65550193D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005383 0.000062519 0.000011501 2 1 0.000000050 -0.000001708 -0.000001924 3 1 0.000023826 0.000010410 -0.000019732 4 6 -0.000030595 -0.000028327 0.000064799 5 1 0.000005775 -0.000011792 0.000012108 6 1 -0.000001909 -0.000027994 0.000014575 7 6 0.000055865 0.000008864 0.000012957 8 1 0.000005033 -0.000003449 -0.000006251 9 1 0.000007488 0.000011166 -0.000016742 10 6 -0.000058431 -0.000007268 -0.000026349 11 1 -0.000011449 0.000035099 -0.000001413 12 1 -0.000009452 -0.000000306 0.000006054 13 6 -0.000011230 -0.000021202 -0.000093516 14 1 -0.000011566 0.000003170 0.000022515 15 1 -0.000015428 -0.000003878 0.000009181 16 6 0.000043284 0.000017074 0.000004719 17 1 0.000007927 -0.000022846 -0.000001152 18 1 0.000010134 -0.000005664 0.000033266 19 6 0.000033101 -0.000033830 -0.000012927 20 1 0.000018354 -0.000017194 -0.000022854 21 1 -0.000010956 0.000000276 0.000004231 22 6 -0.000034459 0.000085965 0.000007251 23 1 0.000007963 -0.000006256 -0.000001356 24 1 0.000020532 -0.000046936 -0.000000365 25 6 0.000020681 0.000009557 0.000040644 26 1 -0.000005178 0.000008080 0.000007330 27 1 -0.000003184 -0.000003511 -0.000012927 28 6 -0.000011852 -0.000053647 0.000009246 29 1 -0.000010703 0.000015715 -0.000008624 30 1 -0.000002096 0.000000675 0.000004174 31 6 0.000005795 0.000031568 -0.000000793 32 6 0.000005314 -0.000000250 0.000009825 33 6 -0.000024511 -0.000004757 -0.000005363 34 6 0.000004470 0.000013955 -0.000020553 35 1 0.000005367 0.000005487 -0.000006273 36 6 0.000000230 0.000003166 0.000027899 37 1 0.000001483 -0.000000805 0.000000718 38 6 -0.000028604 -0.000019513 -0.000036735 39 1 0.000001298 0.000002208 -0.000000648 40 1 -0.000007752 -0.000003823 -0.000006496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093516 RMS 0.000022988 Leave Link 716 at Thu May 7 12:35:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085991 RMS 0.000015677 Search for a local minimum. Step number 35 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15677D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -2.61D-06 DEPred=-1.98D-06 R= 1.32D+00 SS= 1.41D+00 RLast= 2.94D-02 DXNew= 2.5227D+00 8.8247D-02 Trust test= 1.32D+00 RLast= 2.94D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00092 0.00142 0.00238 0.00301 0.00381 Eigenvalues --- 0.00598 0.01004 0.01115 0.01613 0.01715 Eigenvalues --- 0.01831 0.01889 0.01944 0.02085 0.02328 Eigenvalues --- 0.02365 0.02433 0.02712 0.03282 0.03561 Eigenvalues --- 0.03649 0.03847 0.03977 0.04256 0.04474 Eigenvalues --- 0.04498 0.04716 0.04765 0.04832 0.04879 Eigenvalues --- 0.04938 0.05034 0.05143 0.05501 0.05966 Eigenvalues --- 0.06300 0.06420 0.07092 0.08146 0.08173 Eigenvalues --- 0.08245 0.08336 0.08527 0.08726 0.08765 Eigenvalues --- 0.08977 0.09241 0.09445 0.09640 0.10394 Eigenvalues --- 0.12089 0.12208 0.12345 0.12473 0.12629 Eigenvalues --- 0.12788 0.13430 0.14115 0.15553 0.15967 Eigenvalues --- 0.16001 0.16046 0.16114 0.19389 0.20448 Eigenvalues --- 0.21024 0.21944 0.22564 0.22910 0.23172 Eigenvalues --- 0.24017 0.24285 0.24771 0.27891 0.28247 Eigenvalues --- 0.29082 0.29592 0.30478 0.32032 0.35265 Eigenvalues --- 0.35875 0.36480 0.36579 0.36766 0.37044 Eigenvalues --- 0.37063 0.37159 0.37214 0.37220 0.37228 Eigenvalues --- 0.37229 0.37230 0.37235 0.37237 0.37259 Eigenvalues --- 0.37269 0.37288 0.37372 0.37386 0.37534 Eigenvalues --- 0.37679 0.37749 0.38246 0.39446 0.41364 Eigenvalues --- 0.42805 0.44002 0.46304 0.46760 0.47215 Eigenvalues --- 0.50379 0.52559 0.53083 0.594161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.59974949D-07. DIIS coeffs: 1.01107 0.14246 -0.20316 -0.02517 0.07480 Iteration 1 RMS(Cart)= 0.00105482 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12402 0.00000 0.00002 0.00004 0.00006 2.12409 R2 2.12550 -0.00003 -0.00010 0.00001 -0.00009 2.12541 R3 2.87812 -0.00007 -0.00009 -0.00008 -0.00017 2.87795 R4 2.78514 -0.00005 -0.00007 -0.00009 -0.00016 2.78499 R5 2.12066 -0.00001 -0.00009 0.00004 -0.00004 2.12061 R6 2.12122 0.00000 -0.00007 0.00006 -0.00001 2.12121 R7 2.86952 0.00005 0.00011 0.00009 0.00020 2.86972 R8 2.12101 0.00000 0.00005 -0.00001 0.00004 2.12105 R9 2.11947 0.00002 0.00004 0.00003 0.00008 2.11954 R10 2.86460 -0.00004 -0.00003 -0.00002 -0.00005 2.86455 R11 2.12535 0.00000 0.00018 -0.00007 0.00011 2.12547 R12 2.11988 0.00000 -0.00005 0.00004 -0.00001 2.11987 R13 2.86542 0.00005 0.00003 0.00008 0.00011 2.86553 R14 2.11932 -0.00002 -0.00018 0.00004 -0.00014 2.11918 R15 2.12005 0.00000 0.00007 0.00000 0.00007 2.12012 R16 2.87065 0.00009 0.00000 0.00007 0.00007 2.87072 R17 2.11923 0.00000 0.00006 -0.00002 0.00004 2.11927 R18 2.12003 0.00000 -0.00007 0.00006 -0.00001 2.12002 R19 2.86533 0.00002 -0.00007 0.00001 -0.00007 2.86526 R20 2.12540 -0.00001 0.00003 -0.00001 0.00002 2.12542 R21 2.11994 -0.00001 0.00000 -0.00003 -0.00003 2.11990 R22 2.86433 0.00005 0.00008 0.00006 0.00014 2.86446 R23 2.11956 0.00000 0.00001 0.00004 0.00005 2.11961 R24 2.12115 -0.00005 -0.00013 0.00001 -0.00013 2.12102 R25 2.86942 0.00002 0.00003 -0.00004 -0.00001 2.86941 R26 2.12065 -0.00001 0.00007 -0.00002 0.00005 2.12070 R27 2.12129 -0.00001 -0.00006 0.00002 -0.00004 2.12125 R28 2.87796 0.00002 -0.00005 0.00004 -0.00001 2.87795 R29 2.12549 -0.00002 -0.00003 0.00000 -0.00003 2.12546 R30 2.12400 0.00000 0.00006 -0.00001 0.00004 2.12405 R31 2.78503 -0.00001 -0.00006 -0.00006 -0.00011 2.78491 R32 2.65136 -0.00001 -0.00010 0.00005 -0.00005 2.65131 R33 2.65046 0.00001 0.00008 -0.00005 0.00003 2.65049 R34 2.63500 0.00000 -0.00001 0.00000 -0.00001 2.63500 R35 2.03323 0.00000 0.00001 0.00000 0.00001 2.03324 R36 2.63501 -0.00001 -0.00004 -0.00001 -0.00005 2.63496 R37 2.03336 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65052 -0.00001 -0.00005 0.00002 -0.00003 2.65049 R39 2.03336 0.00000 0.00001 -0.00001 0.00001 2.03336 R40 2.65133 0.00000 0.00004 -0.00002 0.00002 2.65135 R41 2.03324 0.00000 -0.00001 0.00001 0.00000 2.03324 A1 1.86702 0.00001 0.00001 0.00004 0.00005 1.86707 A2 1.89909 -0.00001 -0.00011 0.00005 -0.00006 1.89903 A3 1.92192 0.00000 0.00000 0.00004 0.00004 1.92196 A4 1.89145 -0.00001 0.00004 -0.00007 -0.00003 1.89142 A5 1.91267 0.00000 0.00011 -0.00003 0.00008 1.91274 A6 1.96869 0.00001 -0.00005 -0.00004 -0.00008 1.96861 A7 1.90278 -0.00001 0.00002 -0.00008 -0.00005 1.90273 A8 1.88057 -0.00002 -0.00008 -0.00009 -0.00018 1.88039 A9 1.98797 0.00002 -0.00005 0.00009 0.00005 1.98801 A10 1.87019 0.00001 0.00007 0.00010 0.00017 1.87036 A11 1.91387 0.00000 -0.00005 0.00001 -0.00003 1.91384 A12 1.90465 0.00000 0.00009 -0.00003 0.00006 1.90470 A13 1.91100 -0.00001 0.00012 -0.00002 0.00010 1.91110 A14 1.91034 0.00001 -0.00002 -0.00004 -0.00007 1.91027 A15 1.95328 0.00001 -0.00011 0.00025 0.00014 1.95342 A16 1.87084 0.00000 -0.00002 -0.00005 -0.00007 1.87077 A17 1.91198 0.00000 0.00002 0.00001 0.00003 1.91201 A18 1.90455 -0.00001 0.00001 -0.00015 -0.00014 1.90441 A19 1.89539 0.00001 0.00014 0.00009 0.00023 1.89562 A20 1.91028 0.00002 0.00005 -0.00002 0.00003 1.91031 A21 1.97132 -0.00004 -0.00018 -0.00011 -0.00029 1.97103 A22 1.86563 -0.00002 -0.00009 -0.00011 -0.00019 1.86544 A23 1.90928 0.00001 0.00012 0.00005 0.00018 1.90945 A24 1.90894 0.00003 -0.00004 0.00009 0.00005 1.90899 A25 1.90917 -0.00001 0.00000 -0.00012 -0.00011 1.90906 A26 1.92360 -0.00001 -0.00013 -0.00003 -0.00016 1.92344 A27 1.94695 -0.00001 0.00005 0.00015 0.00019 1.94715 A28 1.86673 0.00001 0.00018 0.00002 0.00020 1.86694 A29 1.90855 0.00002 -0.00004 -0.00002 -0.00006 1.90849 A30 1.90704 -0.00001 -0.00005 -0.00001 -0.00006 1.90698 A31 1.90883 0.00001 -0.00015 0.00002 -0.00013 1.90870 A32 1.90713 0.00000 0.00001 0.00005 0.00006 1.90718 A33 1.94651 0.00001 0.00018 0.00013 0.00032 1.94683 A34 1.86681 0.00001 0.00012 0.00007 0.00019 1.86700 A35 1.90922 -0.00001 0.00007 -0.00021 -0.00014 1.90908 A36 1.92358 -0.00002 -0.00024 -0.00007 -0.00030 1.92328 A37 1.90920 0.00000 -0.00031 0.00016 -0.00015 1.90905 A38 1.90883 0.00001 0.00015 0.00002 0.00017 1.90900 A39 1.97113 -0.00002 -0.00017 -0.00018 -0.00035 1.97078 A40 1.86566 -0.00001 0.00006 -0.00012 -0.00006 1.86560 A41 1.89570 0.00000 0.00020 0.00004 0.00025 1.89595 A42 1.91033 0.00002 0.00007 0.00008 0.00016 1.91048 A43 1.90442 0.00000 -0.00008 0.00009 0.00001 1.90443 A44 1.91213 0.00001 -0.00011 0.00005 -0.00006 1.91207 A45 1.95342 -0.00001 0.00016 -0.00016 0.00001 1.95342 A46 1.87070 0.00001 0.00017 0.00005 0.00022 1.87091 A47 1.91019 0.00001 -0.00010 0.00013 0.00003 1.91022 A48 1.91113 -0.00001 -0.00004 -0.00015 -0.00019 1.91094 A49 1.91372 -0.00001 -0.00022 0.00011 -0.00011 1.91361 A50 1.90446 0.00000 0.00005 -0.00003 0.00002 1.90448 A51 1.98833 0.00002 0.00013 -0.00010 0.00003 1.98836 A52 1.87061 0.00000 0.00000 -0.00001 -0.00001 1.87059 A53 1.90275 -0.00001 0.00008 -0.00010 -0.00003 1.90273 A54 1.88017 0.00000 -0.00004 0.00014 0.00010 1.88026 A55 1.89112 -0.00001 0.00003 0.00004 0.00007 1.89119 A56 1.89923 0.00001 -0.00002 0.00008 0.00005 1.89928 A57 1.96842 0.00001 0.00004 -0.00010 -0.00005 1.96837 A58 1.86719 0.00000 -0.00001 -0.00004 -0.00005 1.86714 A59 1.91284 0.00000 -0.00002 0.00000 -0.00002 1.91282 A60 1.92204 -0.00001 -0.00003 0.00003 0.00000 1.92204 A61 2.10098 -0.00002 -0.00017 -0.00003 -0.00020 2.10079 A62 2.10157 0.00003 0.00013 0.00003 0.00017 2.10174 A63 2.07903 0.00000 0.00004 0.00001 0.00004 2.07908 A64 2.10121 0.00000 -0.00003 0.00001 -0.00002 2.10119 A65 2.09001 0.00000 -0.00005 0.00001 -0.00004 2.08997 A66 2.09078 0.00000 0.00007 -0.00002 0.00004 2.09082 A67 2.10091 0.00000 -0.00002 -0.00001 -0.00002 2.10088 A68 2.09358 0.00000 0.00002 -0.00002 0.00000 2.09358 A69 2.08800 0.00000 -0.00001 0.00003 0.00003 2.08802 A70 2.10092 0.00000 0.00002 -0.00003 -0.00002 2.10091 A71 2.08799 0.00000 0.00000 0.00000 0.00001 2.08799 A72 2.09358 0.00000 -0.00002 0.00002 0.00000 2.09359 A73 2.10123 0.00000 -0.00004 0.00002 -0.00002 2.10122 A74 2.09067 0.00001 -0.00001 0.00006 0.00005 2.09072 A75 2.09007 -0.00001 0.00005 -0.00008 -0.00003 2.09004 A76 2.10171 0.00000 -0.00021 0.00012 -0.00009 2.10162 A77 2.10093 -0.00001 0.00019 -0.00014 0.00004 2.10097 A78 2.07899 0.00000 0.00002 0.00002 0.00004 2.07903 D1 2.96973 0.00000 0.00054 -0.00024 0.00029 2.97002 D2 0.94565 0.00000 0.00049 -0.00027 0.00022 0.94587 D3 -1.16987 0.00000 0.00046 -0.00022 0.00024 -1.16963 D4 0.94549 0.00000 0.00056 -0.00029 0.00028 0.94577 D5 -1.07859 0.00000 0.00051 -0.00031 0.00020 -1.07839 D6 3.08907 0.00000 0.00049 -0.00026 0.00022 3.08930 D7 -1.17542 0.00000 0.00043 -0.00018 0.00025 -1.17517 D8 3.08369 0.00000 0.00038 -0.00021 0.00017 3.08387 D9 0.96817 0.00000 0.00035 -0.00016 0.00020 0.96836 D10 0.17384 0.00001 -0.00013 0.00123 0.00110 0.17493 D11 -3.02812 0.00001 -0.00013 0.00107 0.00094 -3.02718 D12 2.22299 0.00001 -0.00006 0.00129 0.00123 2.22421 D13 -0.97897 0.00001 -0.00005 0.00112 0.00107 -0.97790 D14 -1.95136 0.00001 0.00004 0.00116 0.00120 -1.95016 D15 1.12987 0.00001 0.00004 0.00100 0.00104 1.13091 D16 0.42271 0.00000 -0.00049 0.00059 0.00010 0.42281 D17 2.46874 0.00000 -0.00045 0.00048 0.00003 2.46877 D18 -1.70079 0.00000 -0.00052 0.00043 -0.00010 -1.70089 D19 2.56022 -0.00001 -0.00053 0.00056 0.00004 2.56026 D20 -1.67694 0.00000 -0.00049 0.00046 -0.00003 -1.67697 D21 0.43672 0.00000 -0.00056 0.00040 -0.00016 0.43656 D22 -1.67936 0.00001 -0.00042 0.00067 0.00025 -1.67911 D23 0.36667 0.00001 -0.00039 0.00057 0.00018 0.36685 D24 2.48032 0.00001 -0.00046 0.00051 0.00005 2.48038 D25 0.88345 -0.00002 -0.00028 -0.00032 -0.00059 0.88286 D26 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-0.70788 0.00001 0.00007 0.00001 0.00008 -0.70780 D45 1.42314 -0.00001 -0.00010 0.00005 -0.00005 1.42309 D46 -0.63182 -0.00001 0.00002 -0.00019 -0.00017 -0.63199 D47 1.40626 0.00001 0.00008 -0.00006 0.00002 1.40628 D48 -2.74592 -0.00001 -0.00009 -0.00002 -0.00011 -2.74602 D49 1.40596 0.00001 0.00018 -0.00018 0.00001 1.40596 D50 -2.83915 0.00003 0.00025 -0.00005 0.00020 -2.83895 D51 -0.70814 0.00000 0.00008 -0.00001 0.00007 -0.70807 D52 -0.51492 0.00003 -0.00005 0.00155 0.00150 -0.51342 D53 1.52296 0.00001 -0.00006 0.00150 0.00144 1.52440 D54 -2.62836 0.00004 0.00003 0.00150 0.00152 -2.62684 D55 -2.62879 0.00001 -0.00003 0.00158 0.00155 -2.62724 D56 -0.59091 0.00000 -0.00004 0.00153 0.00149 -0.58942 D57 1.54096 0.00002 0.00005 0.00153 0.00157 1.54253 D58 1.60658 0.00002 -0.00008 0.00165 0.00158 1.60816 D59 -2.63873 0.00001 -0.00009 0.00161 0.00152 -2.63721 D60 -0.50686 0.00003 0.00000 0.00160 0.00160 -0.50526 D61 -1.16124 -0.00001 0.00001 0.00034 0.00034 -1.16090 D62 0.88184 0.00000 0.00011 0.00047 0.00058 0.88241 D63 3.00513 -0.00002 0.00008 0.00021 0.00030 3.00543 D64 3.00086 0.00000 0.00037 0.00022 0.00059 3.00145 D65 -1.23924 0.00001 0.00047 0.00035 0.00082 -1.23842 D66 0.88405 -0.00001 0.00045 0.00009 0.00054 0.88459 D67 0.96979 0.00000 0.00014 0.00029 0.00043 0.97022 D68 3.01287 0.00001 0.00024 0.00043 0.00067 3.01354 D69 -1.14703 0.00000 0.00022 0.00017 0.00039 -1.14664 D70 0.44387 0.00000 0.00021 -0.00086 -0.00065 0.44322 D71 2.48778 -0.00001 0.00011 -0.00083 -0.00072 2.48706 D72 -1.69374 0.00001 0.00018 -0.00074 -0.00056 -1.69430 D73 -1.66961 0.00000 0.00027 -0.00096 -0.00069 -1.67030 D74 0.37430 -0.00001 0.00017 -0.00093 -0.00075 0.37354 D75 2.47596 0.00001 0.00024 -0.00083 -0.00059 2.47537 D76 2.56773 -0.00001 0.00015 -0.00100 -0.00085 2.56688 D77 -1.67155 -0.00001 0.00005 -0.00097 -0.00092 -1.67247 D78 0.43012 0.00001 0.00012 -0.00088 -0.00076 0.42936 D79 3.09194 -0.00002 -0.00037 -0.00048 -0.00084 3.09109 D80 -1.16691 -0.00002 -0.00038 -0.00046 -0.00084 -1.16775 D81 0.97121 -0.00002 -0.00040 -0.00044 -0.00084 0.97038 D82 0.94832 -0.00001 -0.00024 -0.00047 -0.00071 0.94762 D83 2.97266 0.00000 -0.00025 -0.00045 -0.00070 2.97197 D84 -1.17240 -0.00001 -0.00027 -0.00043 -0.00070 -1.17310 D85 -1.07601 0.00000 -0.00026 -0.00047 -0.00073 -1.07674 D86 0.94833 0.00000 -0.00026 -0.00046 -0.00072 0.94761 D87 3.08645 -0.00001 -0.00029 -0.00043 -0.00072 3.08573 D88 1.13767 -0.00002 -0.00012 -0.00075 -0.00087 1.13681 D89 -1.94276 -0.00002 -0.00009 -0.00098 -0.00107 -1.94383 D90 -0.97070 -0.00002 -0.00018 -0.00072 -0.00091 -0.97160 D91 2.23206 -0.00002 -0.00015 -0.00096 -0.00111 2.23095 D92 -3.02023 -0.00001 -0.00014 -0.00070 -0.00083 -3.02107 D93 0.18252 -0.00001 -0.00011 -0.00093 -0.00104 0.18149 D94 -3.00794 0.00000 0.00012 -0.00035 -0.00024 -3.00818 D95 0.08110 -0.00001 -0.00015 -0.00033 -0.00047 0.08063 D96 0.07327 0.00000 0.00009 -0.00012 -0.00003 0.07324 D97 -3.12086 -0.00001 -0.00017 -0.00010 -0.00027 -3.12113 D98 3.01969 0.00000 -0.00009 0.00032 0.00024 3.01992 D99 -0.08159 0.00000 0.00005 0.00017 0.00022 -0.08137 D100 -0.06151 0.00000 -0.00005 0.00009 0.00004 -0.06146 D101 3.12040 0.00000 0.00009 -0.00006 0.00003 3.12043 D102 -0.01164 -0.00001 -0.00007 0.00001 -0.00006 -0.01170 D103 3.08996 0.00000 -0.00003 -0.00011 -0.00014 3.08982 D104 -3.10067 0.00000 0.00020 -0.00002 0.00018 -3.10049 D105 0.00093 0.00000 0.00024 -0.00014 0.00010 0.00104 D106 -0.01192 0.00000 -0.00002 0.00005 0.00004 -0.01189 D107 -3.10056 0.00000 0.00000 -0.00001 -0.00001 -3.10057 D108 3.08949 0.00000 -0.00015 0.00020 0.00005 3.08954 D109 0.00085 0.00000 -0.00013 0.00013 0.00000 0.00085 D110 3.02020 0.00001 0.00001 -0.00003 -0.00001 3.02018 D111 -0.06178 0.00000 0.00000 0.00014 0.00014 -0.06164 D112 -0.08127 0.00000 -0.00003 0.00009 0.00006 -0.08121 D113 3.11993 0.00000 -0.00004 0.00026 0.00022 3.12015 D114 -3.00846 0.00000 0.00004 -0.00001 0.00003 -3.00843 D115 0.07355 0.00000 0.00004 -0.00017 -0.00013 0.07342 D116 0.08019 0.00000 0.00002 0.00006 0.00008 0.08028 D117 -3.12098 0.00000 0.00002 -0.00010 -0.00008 -3.12106 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004277 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-3.661983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:35:35 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.402154 1.541196 1.745889 2 1 0 -0.485483 0.469997 1.415733 3 1 0 -1.375359 1.808461 2.242316 4 6 0 -0.233117 2.422465 0.515381 5 1 0 -0.330038 3.498185 0.819883 6 1 0 -1.081499 2.198646 -0.184731 7 6 0 1.082367 2.214698 -0.214308 8 1 0 1.475685 1.187164 0.007676 9 1 0 0.908592 2.271139 -1.320941 10 6 0 2.117412 3.249956 0.179059 11 1 0 2.176300 3.290157 1.301545 12 1 0 1.782140 4.263311 -0.166061 13 6 0 3.492805 2.955175 -0.387326 14 1 0 3.589094 3.431756 -1.397866 15 1 0 3.623421 1.850391 -0.532571 16 6 0 4.593849 3.474815 0.521187 17 1 0 5.530843 3.622364 -0.077114 18 1 0 4.299458 4.480450 0.921957 19 6 0 4.871697 2.517044 1.663305 20 1 0 3.930773 1.955384 1.916691 21 1 0 5.627406 1.755695 1.335131 22 6 0 5.369308 3.216659 2.912545 23 1 0 6.380753 3.656672 2.708925 24 1 0 4.682223 4.067324 3.165639 25 6 0 5.459134 2.268871 4.095447 26 1 0 5.593322 1.217388 3.726985 27 1 0 6.366902 2.525310 4.703925 28 6 0 4.250769 2.320009 5.020971 29 1 0 4.390107 1.549429 5.828339 30 1 0 4.223292 3.323618 5.526324 31 6 0 2.980779 2.072621 4.315455 32 6 0 2.725780 0.822797 3.731193 33 6 0 2.043969 3.104303 4.156558 34 6 0 1.599976 0.635114 2.930171 35 1 0 3.428502 0.018707 3.862619 36 6 0 0.910924 2.912282 3.366887 37 1 0 2.216685 4.062173 4.615296 38 6 0 0.701937 1.689900 2.710676 39 1 0 1.441441 -0.314327 2.449312 40 1 0 0.217751 3.722089 3.220679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124018 0.000000 3 H 1.124721 1.807375 0.000000 4 C 1.522944 2.164822 2.159635 0.000000 5 H 2.166216 3.090166 2.443600 1.122181 0.000000 6 H 2.149661 2.430010 2.475713 1.122498 1.806307 7 C 2.549467 2.856427 3.498635 1.518589 2.170663 8 H 2.583216 2.518558 3.675334 2.168810 3.043211 9 H 3.414135 3.560469 4.257617 2.167597 2.760973 10 C 3.423891 4.004073 4.305158 2.514526 2.542102 11 H 3.147178 3.879617 3.961661 2.678849 2.560664 12 H 3.979523 4.693977 4.668658 2.813243 2.453324 13 C 4.660542 5.025327 5.650574 3.870549 4.045533 14 H 5.421022 5.769795 6.366459 4.391865 4.503600 15 H 4.635972 4.752312 5.717478 4.037122 4.491569 16 C 5.495345 5.968983 6.431987 4.940352 4.932993 17 H 6.546378 6.954293 7.507705 5.917267 5.930426 18 H 5.605643 6.262844 6.409869 4.994481 4.733655 19 C 5.364010 5.740303 6.313720 5.233145 5.360228 20 H 4.356029 4.686219 5.318144 4.418124 4.662374 21 H 6.047340 6.247153 7.061479 5.955023 6.228393 22 C 6.121930 6.638010 6.922626 6.145267 6.077913 23 H 7.170112 7.679352 7.986920 7.076594 6.973400 24 H 5.852171 6.535145 6.530642 5.821511 5.563204 25 C 6.356464 6.764265 7.096222 6.726231 6.764247 26 H 6.322605 6.546171 7.149555 6.761213 6.981366 27 H 7.452421 7.873480 8.155734 7.817591 7.802645 28 C 5.743031 6.233167 6.295706 6.357364 6.326217 29 H 6.295414 6.663906 6.794649 7.096754 7.152765 30 H 6.234057 6.871148 6.665231 6.766181 6.550868 31 C 4.281275 4.794973 4.831524 4.989196 5.021231 32 C 3.773792 3.974674 4.472989 4.653542 4.997144 33 C 3.773347 4.566160 4.127389 4.348356 4.113934 34 C 2.496404 2.582620 3.271468 3.519384 4.046658 35 H 4.633837 4.637908 5.376400 5.512668 5.957485 36 C 2.496334 3.423698 2.776719 3.111243 2.893181 37 H 4.631105 5.517485 4.859324 5.049700 4.605327 38 C 1.473751 2.138926 2.132739 2.496056 2.812465 39 H 2.708619 2.323034 3.533191 3.746233 4.508705 40 H 2.704733 3.785297 2.675288 3.034953 2.472655 6 7 8 9 10 6 H 0.000000 7 C 2.164128 0.000000 8 H 2.756684 1.122409 0.000000 9 H 2.292747 1.121615 1.806051 0.000000 10 C 3.386831 1.515854 2.167093 2.160863 0.000000 11 H 3.743482 2.156643 2.566619 3.085921 1.124748 12 H 3.530384 2.165369 3.096252 2.462840 1.121786 13 C 4.640865 2.527538 2.711210 2.831554 1.516375 14 H 4.980632 3.027493 3.388250 2.921993 2.164623 15 H 4.730596 2.586689 2.311818 2.858120 2.175606 16 C 5.859735 3.802545 3.901279 4.292248 2.510050 17 H 6.764733 4.667899 4.730929 4.973743 3.443229 18 H 5.948620 4.095656 4.433433 4.627053 2.612918 19 C 6.241567 4.239795 4.005319 4.967132 3.213446 20 H 5.440406 3.566765 3.203428 4.440219 2.825520 21 H 6.893155 4.823776 4.395696 5.439449 3.986148 22 C 7.227888 5.399906 5.264732 6.222089 4.248280 23 H 8.135373 6.220729 6.120041 6.935710 4.974105 24 H 6.923685 5.274014 5.343213 6.131555 4.020697 25 C 7.816951 6.142720 5.809288 7.074227 5.240967 26 H 7.798565 6.072654 5.548793 6.966968 5.366663 27 H 8.915399 7.225773 6.911540 8.133680 6.249615 28 C 7.452995 6.120294 5.841023 7.168848 5.372162 29 H 8.155793 6.920788 6.519602 7.984611 6.322286 30 H 7.875437 6.637014 6.524511 7.679842 5.747469 31 C 6.063799 4.913543 4.648257 6.008521 4.386490 32 C 5.632299 4.495016 3.944627 5.560928 4.344982 33 C 5.425454 4.562953 4.605604 5.655638 3.980843 34 C 4.397448 3.556789 2.976774 4.607227 3.830634 35 H 6.439975 5.191152 4.476535 6.188109 5.072331 36 C 4.134370 3.652529 3.818283 4.731469 3.425184 37 H 6.114818 5.293856 5.481324 6.337019 4.511070 38 C 3.438436 2.995942 2.856157 4.078538 3.293392 39 H 4.429271 3.690498 2.866572 4.602540 4.279615 40 H 3.950410 3.849535 4.281545 4.817554 3.617053 11 12 13 14 15 11 H 0.000000 12 H 1.804511 0.000000 13 C 2.167414 2.164845 0.000000 14 H 3.050058 2.339639 1.121424 0.000000 15 H 2.744278 3.057258 1.121920 1.802950 0.000000 16 C 2.547077 2.999957 1.519118 2.166599 2.165846 17 H 3.641981 3.804143 2.166789 2.356079 2.643027 18 H 2.463470 2.750968 2.165959 2.643096 3.080566 19 C 2.827320 3.992668 2.509660 3.442752 2.612373 20 H 2.288712 3.779023 2.549489 3.644545 2.470703 21 H 3.777014 4.829885 2.993682 3.799101 2.741028 22 C 3.577153 4.841598 3.805100 4.668520 4.096783 23 H 4.448874 5.457179 4.291750 4.970883 4.623076 24 H 3.218460 4.421439 3.908344 4.735447 4.439889 25 C 4.430114 5.971476 4.942946 5.918263 4.996351 26 H 4.674952 6.241680 4.935548 5.931649 4.735506 27 H 5.451819 6.910677 5.862257 6.765332 5.950050 28 C 4.367922 6.064310 5.497966 6.547921 5.608559 29 H 5.331317 7.078099 6.435508 7.510181 6.414013 30 H 4.694684 6.264623 5.969976 6.954014 6.264220 31 C 3.348617 5.130287 4.812195 5.904179 4.895480 32 C 3.506135 5.283577 4.700804 5.818868 4.476761 33 C 2.864115 4.482956 4.771608 5.774623 5.104399 34 C 3.167621 4.773222 4.468923 5.523559 4.190681 35 H 4.339297 6.079263 5.166141 6.272751 4.765580 36 C 2.451449 3.881497 4.556541 5.490475 4.867342 37 H 3.402732 4.805275 5.280166 6.199924 5.776800 38 C 2.592339 4.008104 4.357463 5.315059 4.368006 39 H 3.853530 5.283088 4.790016 5.783280 4.282367 40 H 2.775888 3.769648 4.932731 5.725487 5.402659 16 17 18 19 20 16 C 0.000000 17 H 1.121470 0.000000 18 H 1.121866 1.802988 0.000000 19 C 1.516232 2.164547 2.175320 0.000000 20 H 2.166973 3.051935 2.738865 1.124724 0.000000 21 H 2.164745 2.342694 3.059158 1.121805 1.804619 22 C 2.527167 3.021383 2.589244 1.515809 2.156831 23 H 2.830600 2.912995 2.864202 2.160862 3.086166 24 H 2.711458 3.381360 2.313285 2.167089 2.566094 25 C 3.870188 4.387181 4.038188 2.514356 2.679765 26 H 4.046241 4.500998 4.493310 2.543349 2.566295 27 H 4.641182 4.976028 4.732882 3.388373 3.745425 28 C 4.658255 5.415274 4.633766 3.420277 3.141959 29 H 5.649290 6.361817 5.715915 4.302989 3.959391 30 H 5.021112 5.761723 4.748079 3.999238 3.871315 31 C 4.354837 5.310291 4.364903 3.287397 2.582692 32 C 4.563663 5.496286 4.873058 3.428060 2.455031 33 C 4.455905 5.509143 4.176560 3.815393 3.145957 34 C 4.778115 5.780929 5.109475 3.981302 2.864065 35 H 4.946502 5.738265 5.414167 3.627876 2.790991 36 C 4.688111 5.805946 4.463070 4.329680 3.483993 37 H 4.770495 5.761579 4.260710 4.260371 3.828724 38 C 4.809029 5.901231 4.891712 4.378134 3.335608 39 H 5.292725 6.213177 5.787137 4.516760 3.410578 40 H 5.147682 6.254146 4.745478 5.053391 4.313718 21 22 23 24 25 21 H 0.000000 22 C 2.165471 0.000000 23 H 2.463444 1.121649 0.000000 24 H 3.096411 1.122397 1.806164 0.000000 25 C 2.812652 1.518429 2.167445 2.168540 0.000000 26 H 2.451917 2.170386 2.758007 3.044232 1.122225 27 H 3.533827 2.163839 2.293512 2.753593 1.122519 28 C 3.974795 2.549622 3.416001 2.584864 1.522943 29 H 4.665016 3.498620 4.258391 3.676288 2.159474 30 H 4.689991 2.855981 3.564169 2.517250 2.164994 31 C 3.998425 2.997006 4.080439 2.862835 2.495828 32 C 3.876963 3.659097 4.736529 3.830727 3.113685 33 C 4.756071 3.552192 4.605263 2.978206 3.516394 34 C 4.474377 4.568648 5.659911 4.619064 4.349727 35 H 3.773659 3.859567 4.825100 4.295218 3.039887 36 C 5.264117 4.491799 5.559322 3.949344 4.650913 37 H 5.264251 3.681479 4.597624 2.860141 3.741610 38 C 5.114362 4.914885 6.009755 4.658521 4.988359 39 H 4.800905 5.301941 6.342952 5.496786 5.052180 40 H 6.056927 5.185455 6.184559 4.478139 5.509007 26 27 28 29 30 26 H 0.000000 27 H 1.806515 0.000000 28 C 2.166246 2.149578 0.000000 29 H 2.444109 2.474746 1.124745 0.000000 30 H 3.090438 2.430781 1.123996 1.807425 0.000000 31 C 2.811245 3.438264 1.473712 2.132781 2.138933 32 C 2.894567 4.135519 2.496149 2.774166 3.423323 33 C 4.042634 4.395746 2.496455 3.273659 2.583371 34 C 4.113487 5.426106 3.773197 4.125552 4.566163 35 H 2.478242 3.952853 2.704420 2.670552 3.784447 36 C 4.992714 5.630729 3.773771 4.474464 3.975443 37 H 4.503730 4.426523 2.708728 3.536823 2.324201 38 C 5.018148 6.063232 4.281205 4.831372 4.795504 39 H 4.606161 6.116124 4.630926 4.856546 5.517367 40 H 5.952029 6.437729 4.633802 5.378559 4.638873 31 32 33 34 35 31 C 0.000000 32 C 1.403013 0.000000 33 C 1.402579 2.418898 0.000000 34 C 2.427355 1.394380 2.792498 0.000000 35 H 2.150366 1.075942 3.394735 2.143111 0.000000 36 C 2.426749 2.791481 1.394362 2.418885 3.867392 37 H 2.152223 3.396229 1.076005 3.868424 4.287731 38 C 2.813346 2.426781 2.427378 1.402578 3.399120 39 H 3.398466 2.141447 3.868431 1.076010 2.461048 40 H 3.399060 3.867393 2.143036 3.394754 4.943283 36 37 38 39 40 36 C 0.000000 37 H 2.141445 0.000000 38 C 1.403035 3.398488 0.000000 39 H 3.396233 4.944314 2.152232 0.000000 40 H 1.075943 2.460965 2.150426 4.287783 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): 0.7061018 0.4776566 0.3307264 Leave Link 202 at Thu May 7 12:35:35 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:35:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.352779995 ECS= 6.590086469 EG= 0.701863950 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.644730414 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 651.0845819230 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:35:36 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:35:36 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:35:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:35:37 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.498744968973597E-01 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498744968973597E-01 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.07D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.47D-05 MaxDP=2.62D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498789535297419E-01 Delta-E= -0.000004456632 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498789535297419E-01 IErMin= 2 ErrMin= 6.07D-05 ErrMax= 6.07D-05 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D+00 0.169D+01 Coeff: -0.687D+00 0.169D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.99D-05 MaxDP=2.20D-04 DE=-4.46D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498801963605047E-01 Delta-E= -0.000001242831 Rises=F Damp=F DIIS: error= 8.13D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498801963605047E-01 IErMin= 3 ErrMin= 8.13D-06 ErrMax= 8.13D-06 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D+00-0.636D+00 0.141D+01 Coeff: 0.221D+00-0.636D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=4.05D-05 DE=-1.24D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498802290846925E-01 Delta-E= -0.000000032724 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498802290846925E-01 IErMin= 4 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.152D+00-0.431D+00 0.133D+01 Coeff: -0.510D-01 0.152D+00-0.431D+00 0.133D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=5.84D-06 DE=-3.27D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498802300979833E-01 Delta-E= -0.000000001013 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498802300979833E-01 IErMin= 5 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.353D-01 0.101D+00-0.466D+00 0.139D+01 Coeff: 0.120D-01-0.353D-01 0.101D+00-0.466D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=1.40D-06 DE=-1.01D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498802301578962E-01 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498802301578962E-01 IErMin= 6 ErrMin= 6.16D-08 ErrMax= 6.16D-08 EMaxC= 1.00D-01 BMatC= 4.33D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.978D-02-0.279D-01 0.131D+00-0.505D+00 0.140D+01 Coeff: -0.332D-02 0.978D-02-0.279D-01 0.131D+00-0.505D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.32D-08 MaxDP=5.06D-07 DE=-5.99D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498802301621026E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498802301621026E-01 IErMin= 7 ErrMin= 2.80D-08 ErrMax= 2.80D-08 EMaxC= 1.00D-01 BMatC= 4.80D-14 BMatP= 4.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-03-0.293D-02 0.840D-02-0.390D-01 0.164D+00-0.617D+00 Coeff-Com: 0.148D+01 Coeff: 0.991D-03-0.293D-02 0.840D-02-0.390D-01 0.164D+00-0.617D+00 Coeff: 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=2.54D-07 DE=-4.21D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498802301616479E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin=-0.498802301621026E-01 IErMin= 8 ErrMin= 1.52D-08 ErrMax= 1.52D-08 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 4.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-04-0.224D-03 0.546D-03-0.204D-02 0.203D-02 0.730D-01 Coeff-Com: -0.834D+00 0.176D+01 Coeff: 0.793D-04-0.224D-03 0.546D-03-0.204D-02 0.203D-02 0.730D-01 Coeff: -0.834D+00 0.176D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.97D-07 DE= 4.55D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E=-0.498802301622163E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.67D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin=-0.498802301622163E-01 IErMin= 9 ErrMin= 5.67D-09 ErrMax= 5.67D-09 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 1.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.750D-05 0.258D-04-0.107D-03 0.158D-03-0.285D-03 0.603D-02 Coeff-Com: 0.460D-01-0.533D+00 0.148D+01 Coeff: -0.750D-05 0.258D-04-0.107D-03 0.158D-03-0.285D-03 0.603D-02 Coeff: 0.460D-01-0.533D+00 0.148D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=5.00D-09 MaxDP=8.56D-08 DE=-5.68D-13 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=5.00D-09 MaxDP=8.56D-08 DE=-5.68D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498802301622E-01 A.U. after 10 cycles Convg = 0.4999D-08 -V/T = 0.9997 KE=-1.436707700389D+02 PE=-1.099103850251D+03 EE= 5.916401581370D+02 Leave Link 502 at Thu May 7 12:35:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:35:37 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:35:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:35:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21619559D-02 1.29541306D-02-3.47285727D-02 Cartesian Forces: Max 0.016926151 RMS 0.005206761 Leave Link 716 at Thu May 7 12:35:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:35:39 2009, MaxMem= 157286400 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 203.1988444390 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:35:39 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.422D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:35:39 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:35:39 2009, MaxMem= 157286400 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= -231.084675020134 Leave Link 401 at Thu May 7 12:35:40 2009, MaxMem= 157286400 cpu: 1.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:35:45 2009, MaxMem= 157286400 cpu: 4.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000001 CU 0.000000 UV -0.000001 TOTAL -230.774778 ITN= 1 MaxIt= 64 E= -230.7747756599 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747781266 DE=-2.47D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747784741 DE=-3.48D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747785496 DE=-7.55D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747785695 DE=-1.99D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747785754 DE=-5.92D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747785773 ( 1) 0.9384167 ( 3)-0.1533166 ( 69)-0.1483628 ( 28) 0.1385315 ( 24)-0.1158106 ( 21)-0.1115862 ( 64)-0.1112866 ( 101)-0.0420355 ( 29)-0.0415822 ( 60)-0.0390877 ( 110) 0.0336825 ( 31)-0.0335482 ( 11)-0.0332309 ( 26) 0.0331973 ( 40)-0.0328993 ( 14)-0.0328257 ( 78)-0.0318226 ( 105) 0.0262842 ( 154)-0.0258356 ( 98) 0.0142928 ( 171) 0.0141575 ( 57)-0.0135074 ( 74)-0.0133259 ( 150)-0.0123500 ( 32) 0.0111001 ( 112) 0.0108993 ( 93)-0.0108952 ( 126) 0.0107230 ( 157) 0.0103259 ( 116) 0.0101401 ( 153) 0.0097889 ( 135) 0.0092872 ( 158) 0.0089425 ( 114) 0.0075246 ( 67) 0.0074774 ( 55) 0.0072406 ( 66)-0.0071617 ( 146) 0.0071082 ( 122)-0.0069772 ( 84)-0.0062258 ( 51) 0.0061839 ( 61)-0.0057646 ( 139)-0.0057434 ( 175)-0.0048586 ( 108) 0.0042221 ( 119) 0.0038988 ( 133) 0.0018027 ( 162) 0.0017855 ( 70) 0.0012190 ( 113) 0.0012028 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.153014D-06 0.189843D+01 3 -0.242826D-08 0.533456D-08 0.189538D+01 4 0.462543D-07 -0.540185D-06 -0.975028D-09 0.106012D+00 5 -0.566817D-07 0.164799D-07 -0.295616D-07 0.652293D-08 0.384767D-01 6 -0.163591D-07 0.722355D-07 -0.660640D-06 0.560958D-08 0.192798D-06 6 6 0.102854D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:36:02 2009, MaxMem= 157286400 cpu: 17.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:36:03 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432954 TIMES. Leave Link 702 at Thu May 7 12:36:05 2009, MaxMem= 157286400 cpu: 2.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876501 KCalc= 0 KAssym= 608358 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:36:14 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.41400675D-02 2.03387644D-02-5.33379630D-02 Cartesian Forces: Max 0.012937859 RMS 0.002612657 Leave Link 716 at Thu May 7 12:36:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:36:14 2009, MaxMem= 157286400 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= 85.925378566 ECS= 2.332588004 EG= 0.202962622 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.460929192 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 119.7453510268 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:36:14 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:36:14 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:36:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:36:15 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392320026489728E-01 DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392320026489728E-01 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 6.18D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.94D-05 MaxDP=2.67D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392291327232925E-01 Delta-E= -0.000002869926 Rises=F Damp=F DIIS: error= 6.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392291327232925E-01 IErMin= 2 ErrMin= 6.13D-05 ErrMax= 6.13D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 6.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D+00 0.181D+01 Coeff: -0.808D+00 0.181D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.37D-05 MaxDP=2.37D-04 DE=-2.87D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392282139746953E-01 Delta-E= -0.000000918749 Rises=F Damp=F DIIS: error= 5.50D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392282139746953E-01 IErMin= 3 ErrMin= 5.50D-06 ErrMax= 5.50D-06 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D+00-0.673D+00 0.141D+01 Coeff: 0.266D+00-0.673D+00 0.141D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=2.99D-05 DE=-9.19D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392281997058461E-01 Delta-E= -0.000000014269 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392281997058461E-01 IErMin= 4 ErrMin= 6.63D-07 ErrMax= 6.63D-07 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 2.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D+00 0.273D+00-0.615D+00 0.145D+01 Coeff: -0.107D+00 0.273D+00-0.615D+00 0.145D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=8.97D-07 MaxDP=3.49D-06 DE=-1.43D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392281993797070E-01 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392281993797070E-01 IErMin= 5 ErrMin= 1.96D-07 ErrMax= 1.96D-07 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-01-0.859D-01 0.194D+00-0.555D+00 0.141D+01 Coeff: 0.338D-01-0.859D-01 0.194D+00-0.555D+00 0.141D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=1.32D-06 DE=-3.26D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392281993612045E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392281993612045E-01 IErMin= 6 ErrMin= 6.33D-08 ErrMax= 6.33D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.297D-01-0.671D-01 0.199D+00-0.655D+00 0.151D+01 Coeff: -0.117D-01 0.297D-01-0.671D-01 0.199D+00-0.655D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=5.90D-07 DE=-1.85D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392281993586323E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392281993586323E-01 IErMin= 7 ErrMin= 3.12D-08 ErrMax= 3.12D-08 EMaxC= 1.00D-01 BMatC= 5.05D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-02-0.105D-01 0.237D-01-0.727D-01 0.294D+00-0.111D+01 Coeff-Com: 0.187D+01 Coeff: 0.413D-02-0.105D-01 0.237D-01-0.727D-01 0.294D+00-0.111D+01 Coeff: 0.187D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=3.84D-07 DE=-2.57D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392281993577797E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.27D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392281993577797E-01 IErMin= 8 ErrMin= 1.27D-08 ErrMax= 1.27D-08 EMaxC= 1.00D-01 BMatC= 7.10D-15 BMatP= 5.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-03-0.763D-03 0.174D-02-0.434D-02-0.486D-02 0.197D+00 Coeff-Com: -0.860D+00 0.167D+01 Coeff: 0.299D-03-0.763D-03 0.174D-02-0.434D-02-0.486D-02 0.197D+00 Coeff: -0.860D+00 0.167D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.99D-08 MaxDP=1.74D-07 DE=-8.53D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392281993577654E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.79D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392281993577654E-01 IErMin= 9 ErrMin= 1.79D-09 ErrMax= 1.79D-09 EMaxC= 1.00D-01 BMatC= 4.00D-16 BMatP= 7.10D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.831D-03-0.191D-02 0.550D-02-0.155D-01-0.447D-02 Coeff-Com: 0.211D+00-0.663D+00 0.147D+01 Coeff: -0.325D-03 0.831D-03-0.191D-02 0.550D-02-0.155D-01-0.447D-02 Coeff: 0.211D+00-0.663D+00 0.147D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=2.73D-08 DE=-1.42D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.57D-09 MaxDP=2.73D-08 DE=-1.42D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392281993578E-01 A.U. after 10 cycles Convg = 0.4571D-08 -V/T = 1.0008 KE=-4.958735414115D+01 PE=-1.690006512683D+02 EE= 9.888188258204D+01 Leave Link 502 at Thu May 7 12:36:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:36:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:36:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:36:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.92609988D-02 2.33988366D-02-6.13753866D-02 Cartesian Forces: Max 0.027888497 RMS 0.007175862 Leave Link 716 at Thu May 7 12:36:16 2009, MaxMem= 157286400 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: 0.039228199358 ONIOM: gridpoint 2 method: high system: model energy: -230.774778577345 ONIOM: gridpoint 3 method: low system: real energy: -0.049880230162 ONIOM: extrapolated energy = -230.863887006865 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70410246D-02 9.89405841D-03-2.66911490D-02 ONIOM: Dipole moment (Debye): X= 0.0433 Y= 0.0251 Z= -0.0678 Tot= 0.0843 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:36:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70410246D-02 9.89405841D-03-2.66911490D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017438 0.000006879 -0.000009016 2 1 -0.000003063 0.000008811 0.000011330 3 1 -0.000004155 0.000010443 -0.000002219 4 6 0.000043363 -0.000018402 -0.000012835 5 1 0.000003713 0.000003793 0.000001284 6 1 0.000006545 -0.000010367 -0.000004989 7 6 -0.000026845 0.000005639 0.000014782 8 1 -0.000014695 0.000011582 0.000007090 9 1 0.000002765 0.000005769 0.000004507 10 6 -0.000020123 0.000002589 0.000019263 11 1 -0.000008740 0.000005585 -0.000038344 12 1 -0.000008202 0.000000576 -0.000001225 13 6 -0.000014120 -0.000035519 0.000005493 14 1 -0.000002393 0.000008661 -0.000019295 15 1 -0.000006103 0.000021898 -0.000000681 16 6 0.000028434 0.000025153 -0.000044139 17 1 -0.000005707 -0.000004911 -0.000000078 18 1 0.000004365 0.000012073 0.000000167 19 6 0.000013247 -0.000022705 0.000012060 20 1 0.000035702 -0.000010581 0.000001966 21 1 -0.000000406 0.000007241 0.000009497 22 6 -0.000027683 0.000009880 -0.000005078 23 1 -0.000019264 -0.000011253 -0.000000538 24 1 0.000008647 0.000000332 -0.000004642 25 6 0.000036754 -0.000023960 0.000023082 26 1 -0.000003651 0.000014172 0.000019142 27 1 0.000000535 -0.000001623 -0.000002022 28 6 0.000024223 0.000000325 0.000028164 29 1 -0.000002906 0.000008004 -0.000001808 30 1 0.000003619 -0.000007871 -0.000004608 31 6 -0.000039120 0.000015180 -0.000003006 32 6 -0.000010861 -0.000011509 -0.000004562 33 6 0.000004935 -0.000005184 0.000005967 34 6 0.000014131 0.000002931 -0.000013609 35 1 -0.000005444 -0.000001007 0.000001250 36 6 -0.000009162 -0.000003011 0.000002669 37 1 0.000000533 -0.000000864 0.000001964 38 6 0.000023940 -0.000018998 0.000004516 39 1 -0.000001892 0.000002683 0.000003153 40 1 -0.000003480 -0.000002434 -0.000004651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044139 RMS 0.000014557 Leave Link 716 at Thu May 7 12:36:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076996 RMS 0.000011442 Search for a local minimum. Step number 36 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11442D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 DE= -5.27D-07 DEPred=-3.66D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.32D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00089 0.00144 0.00249 0.00300 0.00368 Eigenvalues --- 0.00555 0.00742 0.01115 0.01608 0.01730 Eigenvalues --- 0.01847 0.01897 0.01941 0.02086 0.02338 Eigenvalues --- 0.02392 0.02435 0.02669 0.03273 0.03561 Eigenvalues --- 0.03649 0.03788 0.03977 0.04257 0.04479 Eigenvalues --- 0.04503 0.04735 0.04773 0.04861 0.04904 Eigenvalues --- 0.04957 0.05024 0.05155 0.05489 0.05967 Eigenvalues --- 0.06304 0.06518 0.07077 0.08141 0.08196 Eigenvalues --- 0.08275 0.08395 0.08593 0.08728 0.08901 Eigenvalues --- 0.08988 0.09233 0.09446 0.09651 0.10237 Eigenvalues --- 0.12086 0.12188 0.12311 0.12509 0.12579 Eigenvalues --- 0.12763 0.13446 0.14267 0.15496 0.15964 Eigenvalues --- 0.16003 0.16034 0.16126 0.19763 0.20461 Eigenvalues --- 0.20961 0.21968 0.22775 0.23041 0.23189 Eigenvalues --- 0.24028 0.24290 0.25001 0.27935 0.28202 Eigenvalues --- 0.29071 0.29993 0.31856 0.33160 0.34533 Eigenvalues --- 0.36125 0.36396 0.36715 0.37032 0.37063 Eigenvalues --- 0.37127 0.37197 0.37214 0.37227 0.37229 Eigenvalues --- 0.37230 0.37232 0.37234 0.37247 0.37266 Eigenvalues --- 0.37283 0.37338 0.37372 0.37511 0.37640 Eigenvalues --- 0.37728 0.38171 0.38772 0.39451 0.41154 Eigenvalues --- 0.43614 0.44156 0.46443 0.46710 0.47424 Eigenvalues --- 0.50484 0.52446 0.53523 0.624281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-6.41874509D-08. DIIS coeffs: 1.25515 -0.17674 -0.13174 0.03830 0.01503 Iteration 1 RMS(Cart)= 0.00085498 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12409 -0.00001 0.00002 -0.00004 -0.00001 2.12407 R2 2.12541 0.00000 -0.00003 0.00000 -0.00004 2.12538 R3 2.87795 0.00000 -0.00001 -0.00001 -0.00002 2.87793 R4 2.78499 0.00002 0.00000 0.00005 0.00005 2.78504 R5 2.12061 0.00000 -0.00002 -0.00002 -0.00004 2.12058 R6 2.12121 0.00000 -0.00001 -0.00001 -0.00002 2.12120 R7 2.86972 -0.00005 -0.00001 -0.00011 -0.00011 2.86960 R8 2.12105 -0.00001 0.00000 -0.00002 -0.00002 2.12103 R9 2.11954 0.00000 0.00002 0.00001 0.00002 2.11957 R10 2.86455 -0.00001 -0.00003 -0.00002 -0.00005 2.86450 R11 2.12547 -0.00004 0.00005 -0.00007 -0.00002 2.12545 R12 2.11987 0.00000 -0.00001 -0.00001 -0.00002 2.11984 R13 2.86553 0.00002 0.00006 -0.00006 0.00000 2.86553 R14 2.11918 0.00002 -0.00008 0.00001 -0.00007 2.11912 R15 2.12012 -0.00002 0.00003 -0.00006 -0.00003 2.12009 R16 2.87072 0.00004 -0.00002 0.00000 -0.00002 2.87070 R17 2.11927 -0.00001 0.00001 -0.00003 -0.00002 2.11925 R18 2.12002 0.00001 -0.00001 -0.00001 -0.00002 2.12000 R19 2.86526 0.00008 -0.00002 0.00015 0.00013 2.86539 R20 2.12542 -0.00002 -0.00001 -0.00005 -0.00005 2.12537 R21 2.11990 -0.00001 -0.00002 -0.00002 -0.00005 2.11986 R22 2.86446 0.00002 0.00005 0.00005 0.00010 2.86457 R23 2.11961 -0.00002 0.00001 -0.00006 -0.00005 2.11956 R24 2.12102 -0.00001 -0.00005 -0.00003 -0.00008 2.12094 R25 2.86941 0.00005 0.00003 0.00009 0.00013 2.86954 R26 2.12070 -0.00002 0.00002 -0.00006 -0.00004 2.12066 R27 2.12125 0.00000 -0.00002 -0.00003 -0.00005 2.12120 R28 2.87795 0.00002 0.00001 -0.00002 -0.00001 2.87793 R29 2.12546 -0.00001 -0.00002 -0.00003 -0.00006 2.12540 R30 2.12405 -0.00001 0.00002 -0.00004 -0.00002 2.12402 R31 2.78491 0.00005 -0.00005 0.00010 0.00005 2.78496 R32 2.65131 0.00002 -0.00002 0.00002 0.00000 2.65131 R33 2.65049 -0.00001 0.00001 -0.00001 0.00000 2.65049 R34 2.63500 0.00000 0.00001 -0.00002 -0.00001 2.63498 R35 2.03324 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63496 0.00001 -0.00003 0.00000 -0.00002 2.63494 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65049 0.00000 -0.00001 -0.00001 -0.00001 2.65047 R39 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03336 R40 2.65135 -0.00001 0.00001 -0.00002 -0.00001 2.65135 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86707 0.00000 0.00000 0.00002 0.00002 1.86709 A2 1.89903 0.00000 -0.00002 0.00001 -0.00001 1.89902 A3 1.92196 -0.00001 0.00000 -0.00004 -0.00004 1.92191 A4 1.89142 -0.00001 0.00000 -0.00003 -0.00003 1.89139 A5 1.91274 0.00000 0.00005 0.00002 0.00007 1.91281 A6 1.96861 0.00002 -0.00002 0.00001 -0.00001 1.96860 A7 1.90273 0.00000 0.00001 -0.00001 -0.00001 1.90272 A8 1.88039 -0.00001 -0.00004 -0.00002 -0.00006 1.88034 A9 1.98801 0.00002 0.00001 0.00006 0.00007 1.98809 A10 1.87036 0.00001 0.00008 0.00007 0.00015 1.87051 A11 1.91384 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2.09084 A67 2.10088 0.00000 -0.00001 -0.00001 -0.00002 2.10087 A68 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A69 2.08802 0.00000 0.00001 0.00000 0.00002 2.08804 A70 2.10091 0.00000 0.00000 -0.00001 -0.00002 2.10089 A71 2.08799 0.00000 0.00000 0.00002 0.00002 2.08802 A72 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A73 2.10122 0.00000 0.00000 0.00000 -0.00001 2.10121 A74 2.09072 0.00001 0.00002 0.00003 0.00006 2.09078 A75 2.09004 -0.00001 -0.00002 -0.00003 -0.00005 2.08999 A76 2.10162 0.00001 -0.00002 0.00005 0.00003 2.10165 A77 2.10097 -0.00001 0.00001 -0.00006 -0.00005 2.10093 A78 2.07903 0.00000 0.00001 0.00002 0.00003 2.07906 D1 2.97002 0.00000 -0.00001 -0.00061 -0.00062 2.96940 D2 0.94587 -0.00001 -0.00009 -0.00068 -0.00077 0.94510 D3 -1.16963 0.00000 -0.00005 -0.00064 -0.00069 -1.17033 D4 0.94577 0.00000 0.00000 -0.00063 -0.00062 0.94514 D5 -1.07839 0.00000 -0.00008 -0.00070 -0.00077 -1.07916 D6 3.08930 0.00000 -0.00004 -0.00065 -0.00070 3.08860 D7 -1.17517 -0.00001 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-0.00022 0.00037 0.00015 -0.70764 D45 1.42309 0.00000 -0.00028 0.00040 0.00012 1.42321 D46 -0.63199 0.00000 -0.00034 0.00036 0.00001 -0.63198 D47 1.40628 0.00000 -0.00024 0.00032 0.00008 1.40636 D48 -2.74602 0.00000 -0.00030 0.00035 0.00005 -2.74598 D49 1.40596 0.00000 -0.00027 0.00040 0.00013 1.40610 D50 -2.83895 0.00000 -0.00016 0.00037 0.00020 -2.83875 D51 -0.70807 0.00000 -0.00022 0.00039 0.00017 -0.70790 D52 -0.51342 0.00001 0.00057 0.00100 0.00157 -0.51185 D53 1.52440 0.00001 0.00053 0.00103 0.00156 1.52596 D54 -2.62684 0.00002 0.00053 0.00104 0.00156 -2.62527 D55 -2.62724 0.00000 0.00063 0.00102 0.00165 -2.62559 D56 -0.58942 0.00000 0.00060 0.00104 0.00164 -0.58778 D57 1.54253 0.00001 0.00059 0.00105 0.00164 1.54417 D58 1.60816 0.00001 0.00059 0.00100 0.00159 1.60974 D59 -2.63721 0.00001 0.00056 0.00102 0.00158 -2.63563 D60 -0.50526 0.00001 0.00055 0.00103 0.00158 -0.50368 D61 -1.16090 0.00000 0.00039 -0.00028 0.00011 -1.16079 D62 0.88241 -0.00001 0.00046 -0.00033 0.00013 0.88254 D63 3.00543 0.00000 0.00040 -0.00023 0.00017 3.00559 D64 3.00145 -0.00001 0.00044 -0.00031 0.00013 3.00158 D65 -1.23842 -0.00002 0.00051 -0.00036 0.00015 -1.23828 D66 0.88459 -0.00001 0.00045 -0.00026 0.00019 0.88478 D67 0.97022 0.00001 0.00039 -0.00023 0.00016 0.97038 D68 3.01354 0.00000 0.00046 -0.00029 0.00017 3.01371 D69 -1.14664 0.00000 0.00040 -0.00019 0.00021 -1.14642 D70 0.44322 -0.00001 0.00007 -0.00109 -0.00102 0.44219 D71 2.48706 0.00000 -0.00001 -0.00094 -0.00095 2.48611 D72 -1.69430 0.00000 0.00005 -0.00098 -0.00093 -1.69523 D73 -1.67030 -0.00001 0.00010 -0.00100 -0.00090 -1.67120 D74 0.37354 0.00000 0.00002 -0.00085 -0.00083 0.37272 D75 2.47537 0.00000 0.00009 -0.00090 -0.00081 2.47456 D76 2.56688 0.00000 0.00002 -0.00097 -0.00095 2.56592 D77 -1.67247 0.00000 -0.00006 -0.00082 -0.00088 -1.67335 D78 0.42936 0.00000 0.00000 -0.00087 -0.00086 0.42850 D79 3.09109 0.00000 -0.00066 -0.00010 -0.00076 3.09033 D80 -1.16775 0.00000 -0.00067 -0.00008 -0.00075 -1.16849 D81 0.97038 -0.00001 -0.00065 -0.00016 -0.00081 0.96956 D82 0.94762 0.00000 -0.00065 -0.00006 -0.00071 0.94691 D83 2.97197 0.00000 -0.00066 -0.00003 -0.00070 2.97127 D84 -1.17310 -0.00001 -0.00064 -0.00012 -0.00076 -1.17386 D85 -1.07674 0.00000 -0.00062 -0.00011 -0.00072 -1.07746 D86 0.94761 0.00000 -0.00063 -0.00009 -0.00071 0.94690 D87 3.08573 -0.00001 -0.00060 -0.00017 -0.00078 3.08495 D88 1.13681 0.00000 -0.00002 -0.00031 -0.00033 1.13647 D89 -1.94383 0.00000 -0.00011 -0.00030 -0.00041 -1.94423 D90 -0.97160 -0.00001 -0.00004 -0.00036 -0.00039 -0.97199 D91 2.23095 0.00000 -0.00013 -0.00034 -0.00047 2.23048 D92 -3.02107 -0.00001 0.00003 -0.00043 -0.00040 -3.02147 D93 0.18149 0.00000 -0.00006 -0.00042 -0.00048 0.18101 D94 -3.00818 0.00001 -0.00008 0.00004 -0.00004 -3.00822 D95 0.08063 0.00001 -0.00018 0.00007 -0.00010 0.08053 D96 0.07324 0.00001 0.00001 0.00003 0.00004 0.07328 D97 -3.12113 0.00000 -0.00009 0.00006 -0.00003 -3.12116 D98 3.01992 -0.00001 0.00008 -0.00001 0.00007 3.01999 D99 -0.08137 -0.00001 0.00008 -0.00004 0.00004 -0.08132 D100 -0.06146 0.00000 0.00000 0.00000 0.00000 -0.06146 D101 3.12043 0.00000 0.00000 -0.00002 -0.00003 3.12040 D102 -0.01170 0.00000 -0.00004 -0.00006 -0.00010 -0.01180 D103 3.08982 0.00000 -0.00006 0.00013 0.00007 3.08989 D104 -3.10049 0.00000 0.00006 -0.00009 -0.00003 -3.10052 D105 0.00104 0.00000 0.00004 0.00009 0.00013 0.00117 D106 -0.01189 0.00000 0.00003 0.00000 0.00003 -0.01185 D107 -3.10057 0.00000 -0.00002 -0.00004 -0.00006 -3.10063 D108 3.08954 0.00000 0.00003 0.00003 0.00006 3.08959 D109 0.00085 0.00000 -0.00002 -0.00002 -0.00004 0.00082 D110 3.02018 0.00000 0.00002 0.00027 0.00029 3.02048 D111 -0.06164 0.00000 0.00007 0.00006 0.00013 -0.06151 D112 -0.08121 0.00000 0.00004 0.00008 0.00012 -0.08109 D113 3.12015 0.00000 0.00008 -0.00012 -0.00004 3.12011 D114 -3.00843 0.00000 -0.00001 -0.00024 -0.00026 -3.00869 D115 0.07342 0.00000 -0.00006 -0.00003 -0.00009 0.07333 D116 0.08028 0.00000 0.00003 -0.00020 -0.00017 0.08011 D117 -3.12106 0.00000 -0.00001 0.00001 0.00000 -3.12106 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003723 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.619304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:36:16 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.402476 1.541926 1.746151 2 1 0 -0.486478 0.470643 1.416460 3 1 0 -1.375450 1.810009 2.242545 4 6 0 -0.233059 2.422556 0.515251 5 1 0 -0.329952 3.498417 0.819195 6 1 0 -1.081221 2.198314 -0.184975 7 6 0 1.082544 2.214458 -0.214003 8 1 0 1.475701 1.186974 0.008456 9 1 0 0.909001 2.270561 -1.320702 10 6 0 2.117537 3.249803 0.179172 11 1 0 2.176538 3.290349 1.301631 12 1 0 1.782274 4.263070 -0.166174 13 6 0 3.492792 2.954750 -0.387401 14 1 0 3.588877 3.431231 -1.397969 15 1 0 3.623148 1.849927 -0.532453 16 6 0 4.594195 3.474291 0.520720 17 1 0 5.530958 3.621606 -0.077983 18 1 0 4.300048 4.479961 0.921549 19 6 0 4.872440 2.516626 1.662921 20 1 0 3.932023 1.953882 1.915657 21 1 0 5.629176 1.756143 1.335187 22 6 0 5.368524 3.216780 2.912531 23 1 0 6.379501 3.657991 2.709323 24 1 0 4.680252 4.066524 3.165312 25 6 0 5.459063 2.269169 4.095606 26 1 0 5.593758 1.217715 3.727305 27 1 0 6.366714 2.526181 4.703965 28 6 0 4.250720 2.319785 5.021177 29 1 0 4.390107 1.548907 5.828211 30 1 0 4.223172 3.323178 5.526930 31 6 0 2.980732 2.072628 4.315521 32 6 0 2.726105 0.823150 3.730360 33 6 0 2.043575 3.104126 4.157484 34 6 0 1.600319 0.635698 2.929272 35 1 0 3.429130 0.019219 3.861117 36 6 0 0.910534 2.912312 3.367777 37 1 0 2.216014 4.061700 4.616939 38 6 0 0.701886 1.690332 2.710715 39 1 0 1.442004 -0.313449 2.447766 40 1 0 0.217015 3.721943 3.222240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124011 0.000000 3 H 1.124702 1.807371 0.000000 4 C 1.522933 2.164801 2.159587 0.000000 5 H 2.166186 3.090088 2.443300 1.122162 0.000000 6 H 2.149602 2.429643 2.475926 1.122488 1.806386 7 C 2.549469 2.856770 3.498564 1.518529 2.170529 8 H 2.583239 2.519078 3.675376 2.168724 3.043098 9 H 3.414157 3.560776 4.257647 2.167517 2.760759 10 C 3.423848 4.004437 4.304821 2.514477 2.541976 11 H 3.147363 3.880153 3.961484 2.679108 2.560962 12 H 3.979290 4.694089 4.668047 2.813077 2.452987 13 C 4.660604 5.025863 5.650384 3.870398 4.045345 14 H 5.420873 5.770148 6.366023 4.391473 4.503059 15 H 4.636005 4.752863 5.717359 4.036820 4.491265 16 C 5.495674 5.969714 6.432043 4.940502 4.933243 17 H 6.546615 6.954960 7.507677 5.917224 5.930460 18 H 5.605867 6.263418 6.409755 4.994703 4.734005 19 C 5.364859 5.741498 6.314381 5.233748 5.361032 20 H 4.357330 4.687468 5.319477 4.419129 4.663930 21 H 6.049430 6.249827 7.063355 5.956694 6.230005 22 C 6.121276 6.637812 6.921638 6.144548 6.077335 23 H 7.169424 7.679347 7.985750 7.075748 6.972432 24 H 5.849935 6.533296 6.528008 5.819457 5.561399 25 C 6.356607 6.764760 7.096142 6.726271 6.764511 26 H 6.323362 6.547320 7.150188 6.761711 6.982052 27 H 7.452473 7.873955 8.155526 7.817485 7.802693 28 C 5.743091 6.233327 6.295590 6.357531 6.326799 29 H 6.295404 6.663880 6.794618 7.096793 7.153306 30 H 6.234081 6.871225 6.664941 6.766539 6.551673 31 C 4.281285 4.795046 4.831410 4.989284 5.021732 32 C 3.773823 3.974806 4.473280 4.653136 4.997141 33 C 3.773348 4.566138 4.126919 4.348961 4.115005 34 C 2.496439 2.582744 3.271972 3.518754 4.046421 35 H 4.633888 4.638116 5.376867 5.512030 5.957248 36 C 2.496322 3.423599 2.776138 3.112004 2.894408 37 H 4.631109 5.517447 4.858650 5.050603 4.606744 38 C 1.473778 2.138913 2.132799 2.496064 2.812775 39 H 2.708650 2.323239 3.534012 3.745153 4.508036 40 H 2.704640 3.785062 2.674180 3.036241 2.474623 6 7 8 9 10 6 H 0.000000 7 C 2.164020 0.000000 8 H 2.756461 1.122401 0.000000 9 H 2.292614 1.121627 1.806093 0.000000 10 C 3.386781 1.515829 2.167109 2.160809 0.000000 11 H 3.743733 2.156736 2.566643 3.085976 1.124739 12 H 3.530322 2.165346 3.096264 2.462850 1.121773 13 C 4.640557 2.527329 2.711160 2.831102 1.516373 14 H 4.980085 3.027212 3.388249 2.921448 2.164516 15 H 4.730032 2.586302 2.311626 2.857422 2.175529 16 C 5.859732 3.802458 3.901183 4.291905 2.510155 17 H 6.764474 4.667649 4.730751 4.973143 3.443226 18 H 5.948812 4.095646 4.433332 4.626914 2.612999 19 C 6.241965 4.239983 4.005379 4.967031 3.213806 20 H 5.441050 3.566915 3.202980 4.439928 2.826155 21 H 6.894624 4.825132 4.397217 5.440443 3.987354 22 C 7.227104 5.399026 5.263822 6.221168 4.247500 23 H 8.134495 6.219918 6.119466 6.934871 4.973190 24 H 6.921648 5.271947 5.341038 6.129611 4.018902 25 C 7.816886 6.142445 5.808881 7.073857 5.240791 26 H 7.798901 6.072764 5.548799 6.966908 5.366819 27 H 8.915210 7.225374 6.911098 8.133178 6.249230 28 C 7.453078 6.120094 5.840493 7.168608 5.372189 29 H 8.155708 6.920353 6.518766 7.984099 6.322125 30 H 7.875771 6.637102 6.524225 7.679961 5.747834 31 C 6.063805 4.913229 4.647613 6.008182 4.386369 32 C 5.631755 4.493888 3.943152 5.559685 4.343954 33 C 5.426029 4.563440 4.605690 5.656200 3.981665 34 C 4.396699 3.555383 2.974995 4.605754 3.829374 35 H 6.439145 5.189619 4.474654 6.186342 5.070865 36 C 4.135085 3.653182 3.818539 4.732196 3.426071 37 H 6.115746 5.294814 5.481808 6.338142 4.512499 38 C 3.438392 2.995594 2.855584 4.078221 3.293134 39 H 4.427973 3.688433 2.864025 4.600277 4.277807 40 H 3.951706 3.850899 4.282378 4.819095 3.618724 11 12 13 14 15 11 H 0.000000 12 H 1.804462 0.000000 13 C 2.167482 2.164836 0.000000 14 H 3.049981 2.339463 1.121389 0.000000 15 H 2.744332 3.057161 1.121904 1.803002 0.000000 16 C 2.547296 3.000149 1.519110 2.166538 2.165795 17 H 3.642141 3.804193 2.166692 2.355904 2.642940 18 H 2.463520 2.751248 2.165937 2.643059 3.080487 19 C 2.827908 3.993092 2.509821 3.442830 2.612448 20 H 2.290174 3.779919 2.549262 3.644232 2.469707 21 H 3.778309 4.830882 2.994680 3.799853 2.742449 22 C 3.576197 4.840902 3.804810 4.668355 4.096650 23 H 4.447657 5.456107 4.291543 4.970800 4.623386 24 H 3.216262 4.419922 3.907413 4.734789 4.438946 25 C 4.429906 5.971363 4.943035 5.918390 4.996526 26 H 4.675158 6.241857 4.935804 5.931917 4.735878 27 H 5.451367 6.910291 5.862176 6.765286 5.950172 28 C 4.367980 6.064503 5.498214 6.548189 5.608692 29 H 5.331270 7.078145 6.435481 7.510179 6.413805 30 H 4.694991 6.265207 5.970638 6.954727 6.264713 31 C 3.348598 5.130295 4.812258 5.904202 4.895421 32 C 3.505399 5.282693 4.699733 5.817751 4.475549 33 C 2.865005 4.483910 4.772685 5.775639 5.105249 34 C 3.166767 4.772077 4.467637 5.522171 4.189239 35 H 4.338231 6.077950 5.164427 6.270991 4.763674 36 C 2.452477 3.882434 4.557546 5.491369 4.868134 37 H 3.404087 4.806959 5.281943 6.201722 5.778253 38 C 2.592330 4.007831 4.357320 5.314765 4.367766 39 H 3.852341 5.281382 4.788009 5.781122 4.280104 40 H 2.777543 3.771499 4.934451 5.727154 5.404063 16 17 18 19 20 16 C 0.000000 17 H 1.121460 0.000000 18 H 1.121855 1.803047 0.000000 19 C 1.516300 2.164572 2.175305 0.000000 20 H 2.167017 3.051638 2.739483 1.124695 0.000000 21 H 2.164850 2.342359 3.058899 1.121780 1.804542 22 C 2.527183 3.022158 2.588682 1.515863 2.156896 23 H 2.830380 2.913834 2.862848 2.160765 3.086105 24 H 2.711459 3.382398 2.312998 2.167095 2.566074 25 C 3.870416 4.387835 4.038013 2.514621 2.680192 26 H 4.046412 4.501428 4.493129 2.543453 2.566199 27 H 4.641150 4.976492 4.732340 3.388347 3.745651 28 C 4.658860 5.416196 4.634193 3.420990 3.143200 29 H 5.649621 6.362448 5.716163 4.303344 3.960041 30 H 5.022214 5.763195 4.749063 4.000331 3.873117 31 C 4.355276 5.310919 4.365191 3.288158 2.584260 32 C 4.562905 5.495638 4.872267 3.427671 2.454780 33 C 4.457435 5.510789 4.178021 3.817130 3.148823 34 C 4.777240 5.780065 5.108605 3.980994 2.863891 35 H 4.945013 5.736844 5.412743 3.626604 2.789380 36 C 4.689447 5.807295 4.464343 4.331259 3.486637 37 H 4.772819 5.764098 4.263103 4.262638 3.832037 38 C 4.809226 5.901406 4.891821 4.378831 3.336970 39 H 5.291199 6.211570 5.785718 4.515883 3.409418 40 H 5.149683 6.256159 4.747518 5.055418 4.316768 21 22 23 24 25 21 H 0.000000 22 C 2.165505 0.000000 23 H 2.463385 1.121622 0.000000 24 H 3.096396 1.122355 1.806176 0.000000 25 C 2.812836 1.518496 2.167444 2.168519 0.000000 26 H 2.452221 2.170449 2.758375 3.044017 1.122206 27 H 3.533495 2.163919 2.293415 2.753954 1.122491 28 C 3.975469 2.549603 3.415725 2.584537 1.522937 29 H 4.665352 3.498613 4.258331 3.676086 2.159483 30 H 4.690752 2.856262 3.563813 2.517683 2.164959 31 C 3.999601 2.996500 4.079813 2.861288 2.495819 32 C 3.877519 3.657963 4.735626 3.828505 3.113429 33 C 4.758040 3.552166 4.604801 2.977025 3.516609 34 C 4.475287 4.567454 5.658906 4.616521 4.349537 35 H 3.773252 3.858168 4.824105 4.293033 3.039390 36 C 5.266282 4.491506 5.558705 3.947654 4.651073 37 H 5.266418 3.682012 4.597456 2.860020 3.741967 38 C 5.116111 4.914090 6.008910 4.656216 4.988357 39 H 4.801401 5.300574 6.341895 5.494114 5.051936 40 H 6.059440 5.185475 6.184126 4.476881 5.509300 26 27 28 29 30 26 H 0.000000 27 H 1.806491 0.000000 28 C 2.166199 2.149571 0.000000 29 H 2.443823 2.475069 1.124715 0.000000 30 H 3.090329 2.430483 1.123985 1.807394 0.000000 31 C 2.811544 3.438237 1.473739 2.132804 2.138935 32 C 2.894672 4.135488 2.496112 2.774276 3.423305 33 C 4.043192 4.395702 2.496527 3.273569 2.583411 34 C 4.113777 5.426047 3.773174 4.125618 4.566151 35 H 2.477885 3.952803 2.704322 2.670746 3.784387 36 C 4.993347 5.630666 3.773813 4.474376 3.975465 37 H 4.504315 4.426478 2.708820 3.536663 2.324260 38 C 5.018689 6.063165 4.281200 4.831332 4.795489 39 H 4.606381 6.116101 4.630902 4.856655 5.517355 40 H 5.952782 6.437713 4.633897 5.378464 4.638955 31 32 33 34 35 31 C 0.000000 32 C 1.403013 0.000000 33 C 1.402579 2.418912 0.000000 34 C 2.427344 1.394373 2.792511 0.000000 35 H 2.150357 1.075940 3.394739 2.143113 0.000000 36 C 2.426728 2.791480 1.394350 2.418896 3.867389 37 H 2.152221 3.396236 1.076003 3.868435 4.287723 38 C 2.813307 2.426756 2.427361 1.402570 3.399104 39 H 3.398464 2.141452 3.868442 1.076007 2.461076 40 H 3.399064 3.867392 2.143058 3.394741 4.943280 36 37 38 39 40 36 C 0.000000 37 H 2.141443 0.000000 38 C 1.403032 3.398479 0.000000 39 H 3.396235 4.944323 2.152221 0.000000 40 H 1.075942 2.461020 2.150395 4.287750 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): 0.7060600 0.4776758 0.3307276 Leave Link 202 at Thu May 7 12:36:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:36:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.351304681 ECS= 6.590168313 EG= 0.701874281 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.643347275 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 651.0831987837 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:36:17 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:36:17 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:36:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:36:17 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.498771033663843E-01 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498771033663843E-01 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 7.95D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.04D-05 MaxDP=2.66D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498802612320333E-01 Delta-E= -0.000003157866 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498802612320333E-01 IErMin= 2 ErrMin= 5.58D-05 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 7.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.652D+00 0.165D+01 Coeff: -0.652D+00 0.165D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=1.98D-04 DE=-3.16D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498810722898497E-01 Delta-E= -0.000000811058 Rises=F Damp=F DIIS: error= 5.92D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498810722898497E-01 IErMin= 3 ErrMin= 5.92D-06 ErrMax= 5.92D-06 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 1.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D+00-0.635D+00 0.142D+01 Coeff: 0.216D+00-0.635D+00 0.142D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=2.79D-05 DE=-8.11D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498810918264780E-01 Delta-E= -0.000000019537 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498810918264780E-01 IErMin= 4 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 3.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.757D-01 0.227D+00-0.590D+00 0.144D+01 Coeff: -0.757D-01 0.227D+00-0.590D+00 0.144D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.36D-07 MaxDP=4.53D-06 DE=-1.95D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498810924509598E-01 Delta-E= -0.000000000624 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498810924509598E-01 IErMin= 5 ErrMin= 2.23D-07 ErrMax= 2.23D-07 EMaxC= 1.00D-01 BMatC= 5.09D-12 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.524D-01 0.140D+00-0.497D+00 0.139D+01 Coeff: 0.175D-01-0.524D-01 0.140D+00-0.497D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.06D-06 DE=-6.24D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498810924843838E-01 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.66D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498810924843838E-01 IErMin= 6 ErrMin= 3.66D-08 ErrMax= 3.66D-08 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 5.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.134D-01-0.354D-01 0.131D+00-0.476D+00 0.137D+01 Coeff: -0.446D-02 0.134D-01-0.354D-01 0.131D+00-0.476D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.67D-07 DE=-3.34D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498810924832469E-01 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 5.42D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin=-0.498810924843838E-01 IErMin= 7 ErrMin= 5.42D-09 ErrMax= 5.42D-09 EMaxC= 1.00D-01 BMatC= 4.87D-15 BMatP= 1.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.321D-02 0.848D-02-0.311D-01 0.119D+00-0.444D+00 Coeff-Com: 0.135D+01 Coeff: 0.107D-02-0.321D-02 0.848D-02-0.311D-01 0.119D+00-0.444D+00 Coeff: 0.135D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=3.35D-08 DE= 1.14D-12 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=2.99D-09 MaxDP=3.35D-08 DE= 1.14D-12 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498810924832E-01 A.U. after 8 cycles Convg = 0.2992D-08 -V/T = 0.9997 KE=-1.436707930051D+02 PE=-1.099100992793D+03 EE= 5.916387059216D+02 Leave Link 502 at Thu May 7 12:36:17 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:36:18 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:36:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:36:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21482549D-02 1.30435138D-02-3.47526511D-02 Cartesian Forces: Max 0.016919328 RMS 0.005204171 Leave Link 716 at Thu May 7 12:36:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:36:18 2009, MaxMem= 157286400 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 203.1992789859 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:36:19 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:36:19 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:36:19 2009, MaxMem= 157286400 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= -231.084681283991 Leave Link 401 at Thu May 7 12:36:20 2009, MaxMem= 157286400 cpu: 0.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:36:24 2009, MaxMem= 157286400 cpu: 3.7 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774782 ITN= 1 MaxIt= 64 E= -230.7747811338 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747822141 DE=-1.08D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747823637 DE=-1.50D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747823958 DE=-3.21D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747824041 DE=-8.36D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747824066 ( 1) 0.9384184 ( 3)-0.1533150 ( 69)-0.1483598 ( 28) 0.1385305 ( 24)-0.1158089 ( 21)-0.1115846 ( 64)-0.1112847 ( 101)-0.0420354 ( 29)-0.0415819 ( 60)-0.0390870 ( 110) 0.0336818 ( 31)-0.0335478 ( 11)-0.0332315 ( 26) 0.0331969 ( 40)-0.0329002 ( 14)-0.0328253 ( 78)-0.0318221 ( 105) 0.0262835 ( 154)-0.0258347 ( 98) 0.0142924 ( 171) 0.0141570 ( 57)-0.0135069 ( 74)-0.0133254 ( 150)-0.0123496 ( 32) 0.0110997 ( 112) 0.0108989 ( 93)-0.0108949 ( 126) 0.0107227 ( 157) 0.0103256 ( 116) 0.0101398 ( 153) 0.0097886 ( 135) 0.0092870 ( 158) 0.0089423 ( 114) 0.0075243 ( 67) 0.0074773 ( 55) 0.0072405 ( 66)-0.0071616 ( 146) 0.0071080 ( 122)-0.0069769 ( 84)-0.0062255 ( 51) 0.0061837 ( 61)-0.0057644 ( 139)-0.0057432 ( 175)-0.0048584 ( 108) 0.0042219 ( 119) 0.0038987 ( 133) 0.0018027 ( 162) 0.0017855 ( 70) 0.0012207 ( 113) 0.0012046 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195885D+01 2 0.140240D-06 0.189843D+01 3 0.240833D-08 0.454544D-08 0.189538D+01 4 0.810246D-07 -0.726222D-06 0.938308D-07 0.106010D+00 5 -0.221485D-07 0.235879D-07 -0.101967D-06 0.110923D-07 0.384754D-01 6 -0.854748D-08 0.159660D-06 -0.690922D-06 0.608639D-08 0.167146D-06 6 6 0.102850D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:36:39 2009, MaxMem= 157286400 cpu: 15.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:36:40 2009, MaxMem= 157286400 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432957 TIMES. Leave Link 702 at Thu May 7 12:36:43 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:36:52 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.40691154D-02 2.03516625D-02-5.32494557D-02 Cartesian Forces: Max 0.012919815 RMS 0.002610107 Leave Link 716 at Thu May 7 12:36:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:36:52 2009, MaxMem= 157286400 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= 85.925491565 ECS= 2.332597249 EG= 0.202961603 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461050418 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 119.7454722529 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:36:52 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:36:53 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:36:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:36:54 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392254642771803E-01 DIIS: error= 9.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392254642771803E-01 IErMin= 1 ErrMin= 9.70D-05 ErrMax= 9.70D-05 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.93D-05 MaxDP=1.79D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392241891967018E-01 Delta-E= -0.000001275080 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392241891967018E-01 IErMin= 2 ErrMin= 4.47D-05 ErrMax= 4.47D-05 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 2.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.761D+00 0.176D+01 Coeff: -0.761D+00 0.176D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.42D-05 MaxDP=1.53D-04 DE=-1.28D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392237962780797E-01 Delta-E= -0.000000392919 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392237962780797E-01 IErMin= 3 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D+00-0.704D+00 0.144D+01 Coeff: 0.267D+00-0.704D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=2.34D-05 DE=-3.93D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392237882814328E-01 Delta-E= -0.000000007997 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392237882814328E-01 IErMin= 4 ErrMin= 7.25D-07 ErrMax= 7.25D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D+00 0.273D+00-0.615D+00 0.144D+01 Coeff: -0.102D+00 0.273D+00-0.615D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=2.73D-06 DE=-8.00D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392237881168285E-01 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392237881168285E-01 IErMin= 5 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-01-0.753D-01 0.171D+00-0.502D+00 0.138D+01 Coeff: 0.283D-01-0.753D-01 0.171D+00-0.502D+00 0.138D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=5.70D-07 DE=-1.65D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392237881109025E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392237881109025E-01 IErMin= 6 ErrMin= 2.81D-08 ErrMax= 2.81D-08 EMaxC= 1.00D-01 BMatC= 3.72D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.104D-01-0.237D-01 0.813D-01-0.351D+00 0.129D+01 Coeff: -0.392D-02 0.104D-01-0.237D-01 0.813D-01-0.351D+00 0.129D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=9.16D-08 DE=-5.93D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392237881105046E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.88D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392237881105046E-01 IErMin= 7 ErrMin= 6.88D-09 ErrMax= 6.88D-09 EMaxC= 1.00D-01 BMatC= 2.48D-15 BMatP= 3.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.613D-03-0.131D-02-0.341D-03 0.437D-01-0.437D+00 Coeff-Com: 0.139D+01 Coeff: -0.231D-03 0.613D-03-0.131D-02-0.341D-03 0.437D-01-0.437D+00 Coeff: 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.89D-09 MaxDP=2.53D-08 DE=-3.98D-13 OVMax= 0.00D+00 Cycle 8 Pass 2 IDiag 1: RMSDP=6.89D-09 MaxDP=2.53D-08 DE=-3.98D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392237881105E-01 A.U. after 8 cycles Convg = 0.6891D-08 -V/T = 1.0008 KE=-4.958736323400D+01 PE=-1.690008740626D+02 EE= 9.888198883183D+01 Leave Link 502 at Thu May 7 12:36:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:36:54 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:36:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:36:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91842940D-02 2.34177792D-02-6.12749621D-02 Cartesian Forces: Max 0.027871879 RMS 0.007173210 Leave Link 716 at Thu May 7 12:36:54 2009, MaxMem= 157286400 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: 0.039223788111 ONIOM: gridpoint 2 method: high system: model energy: -230.774782406622 ONIOM: gridpoint 3 method: low system: real energy: -0.049881092483 ONIOM: extrapolated energy = -230.863887287215 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70330763D-02 9.97739719D-03-2.67271446D-02 ONIOM: Dipole moment (Debye): X= 0.0433 Y= 0.0254 Z= -0.0679 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:36:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70330763D-02 9.97739719D-03-2.67271446D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018345 -0.000004844 0.000000044 2 1 -0.000004028 0.000003796 0.000010998 3 1 -0.000009166 0.000009982 0.000006501 4 6 0.000023115 -0.000016682 0.000000347 5 1 -0.000011461 0.000015487 0.000005508 6 1 -0.000007139 0.000000638 -0.000006664 7 6 -0.000029147 -0.000003041 -0.000001705 8 1 -0.000005965 0.000006279 0.000005683 9 1 0.000008074 -0.000000508 0.000005572 10 6 0.000003011 0.000007353 0.000023060 11 1 -0.000009396 -0.000008487 -0.000033836 12 1 -0.000011697 0.000010259 -0.000003745 13 6 -0.000005910 -0.000033461 0.000040559 14 1 0.000005688 0.000009064 -0.000044859 15 1 0.000001222 0.000011997 -0.000013660 16 6 0.000028794 -0.000003528 -0.000009018 17 1 0.000001203 0.000003740 0.000003222 18 1 0.000006832 0.000021467 -0.000006201 19 6 0.000002753 0.000010719 0.000028047 20 1 0.000020682 -0.000011899 0.000013989 21 1 0.000010000 0.000006080 0.000003425 22 6 -0.000012517 -0.000048128 -0.000005555 23 1 -0.000004806 0.000003778 0.000002831 24 1 -0.000004956 0.000020220 -0.000002544 25 6 0.000006967 -0.000007652 -0.000032990 26 1 0.000000972 0.000007245 0.000009748 27 1 0.000012026 0.000003471 0.000000307 28 6 -0.000001147 0.000016915 0.000006849 29 1 -0.000002023 -0.000003803 0.000007751 30 1 0.000000740 -0.000000728 0.000000113 31 6 -0.000018120 0.000003817 0.000008892 32 6 -0.000007667 -0.000003289 -0.000010505 33 6 0.000023225 -0.000001389 0.000007426 34 6 0.000001295 -0.000003686 -0.000005222 35 1 -0.000006113 -0.000003807 0.000002383 36 6 -0.000015308 -0.000007292 -0.000011817 37 1 0.000001383 0.000001005 0.000001219 38 6 -0.000009637 -0.000013454 -0.000003216 39 1 -0.000000616 0.000001339 0.000000414 40 1 0.000000490 0.000001027 -0.000003352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048128 RMS 0.000013159 Leave Link 716 at Thu May 7 12:36:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044965 RMS 0.000009533 Search for a local minimum. Step number 37 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .95329D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 DE= -2.80D-07 DEPred=-1.62D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.57D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00084 0.00137 0.00217 0.00299 0.00303 Eigenvalues --- 0.00499 0.00738 0.01126 0.01627 0.01737 Eigenvalues --- 0.01844 0.01896 0.01952 0.02124 0.02338 Eigenvalues --- 0.02394 0.02437 0.02691 0.03321 0.03560 Eigenvalues --- 0.03653 0.03856 0.03977 0.04253 0.04487 Eigenvalues --- 0.04592 0.04750 0.04775 0.04869 0.04911 Eigenvalues --- 0.04934 0.05062 0.05161 0.05560 0.05972 Eigenvalues --- 0.06327 0.06677 0.07071 0.08137 0.08212 Eigenvalues --- 0.08280 0.08393 0.08545 0.08765 0.08915 Eigenvalues --- 0.08996 0.09246 0.09484 0.09651 0.10348 Eigenvalues --- 0.12098 0.12203 0.12329 0.12459 0.12582 Eigenvalues --- 0.12723 0.13453 0.14406 0.15579 0.15967 Eigenvalues --- 0.16003 0.16028 0.16117 0.19792 0.20626 Eigenvalues --- 0.21336 0.21968 0.22775 0.23077 0.23240 Eigenvalues --- 0.24079 0.24260 0.25058 0.27914 0.28355 Eigenvalues --- 0.29262 0.30681 0.31906 0.33328 0.35220 Eigenvalues --- 0.36232 0.36581 0.36824 0.37033 0.37077 Eigenvalues --- 0.37150 0.37192 0.37221 0.37225 0.37228 Eigenvalues --- 0.37230 0.37233 0.37234 0.37248 0.37273 Eigenvalues --- 0.37280 0.37362 0.37372 0.37484 0.37668 Eigenvalues --- 0.38073 0.38163 0.39313 0.39743 0.41082 Eigenvalues --- 0.43917 0.44149 0.46461 0.46614 0.47780 Eigenvalues --- 0.50499 0.52689 0.53672 0.597851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.01412682D-08. DIIS coeffs: 1.46039 -0.33588 -0.21576 0.07568 0.01556 Iteration 1 RMS(Cart)= 0.00097453 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12407 -0.00001 0.00000 -0.00002 -0.00002 2.12405 R2 2.12538 0.00001 0.00000 0.00002 0.00002 2.12540 R3 2.87793 0.00001 -0.00007 0.00006 0.00000 2.87792 R4 2.78504 -0.00002 -0.00002 -0.00003 -0.00005 2.78499 R5 2.12058 0.00002 0.00000 0.00003 0.00003 2.12061 R6 2.12120 0.00001 0.00001 0.00002 0.00003 2.12123 R7 2.86960 0.00000 -0.00002 0.00002 0.00000 2.86960 R8 2.12103 -0.00001 0.00000 -0.00001 -0.00001 2.12102 R9 2.11957 -0.00001 0.00001 0.00000 0.00001 2.11958 R10 2.86450 0.00002 0.00000 0.00001 0.00002 2.86452 R11 2.12545 -0.00003 -0.00005 -0.00001 -0.00006 2.12539 R12 2.11984 0.00001 0.00001 0.00002 0.00002 2.11987 R13 2.86553 0.00004 0.00000 0.00007 0.00007 2.86560 R14 2.11912 0.00004 0.00001 0.00004 0.00006 2.11917 R15 2.12009 -0.00001 -0.00003 0.00000 -0.00003 2.12006 R16 2.87070 0.00004 0.00003 0.00002 0.00004 2.87075 R17 2.11925 0.00000 -0.00002 0.00001 -0.00001 2.11924 R18 2.12000 0.00002 0.00001 0.00001 0.00002 2.12002 R19 2.86539 0.00003 0.00008 -0.00001 0.00006 2.86546 R20 2.12537 -0.00001 -0.00004 0.00001 -0.00003 2.12534 R21 2.11986 0.00000 -0.00001 0.00000 -0.00001 2.11984 R22 2.86457 -0.00003 0.00006 -0.00012 -0.00006 2.86450 R23 2.11956 0.00000 -0.00003 0.00000 -0.00002 2.11953 R24 2.12094 0.00002 -0.00003 0.00004 0.00001 2.12095 R25 2.86954 -0.00001 0.00001 -0.00002 -0.00002 2.86953 R26 2.12066 -0.00001 -0.00003 0.00000 -0.00003 2.12063 R27 2.12120 0.00001 -0.00001 0.00000 -0.00001 2.12119 R28 2.87793 0.00002 -0.00001 0.00006 0.00005 2.87799 R29 2.12540 0.00001 -0.00002 0.00000 -0.00001 2.12539 R30 2.12402 0.00000 -0.00001 0.00001 -0.00001 2.12402 R31 2.78496 0.00002 0.00003 -0.00007 -0.00004 2.78492 R32 2.65131 0.00002 0.00002 0.00000 0.00002 2.65133 R33 2.65049 -0.00001 -0.00001 -0.00002 -0.00003 2.65046 R34 2.63498 0.00000 -0.00001 0.00000 -0.00001 2.63497 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63494 0.00002 -0.00001 0.00002 0.00001 2.63495 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65047 0.00000 -0.00001 -0.00001 -0.00001 2.65046 R39 2.03336 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65135 -0.00001 -0.00001 0.00001 -0.00001 2.65134 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86709 0.00000 0.00002 0.00000 0.00001 1.86711 A2 1.89902 0.00001 0.00001 0.00007 0.00008 1.89910 A3 1.92191 -0.00001 -0.00002 -0.00002 -0.00004 1.92188 A4 1.89139 0.00000 -0.00005 0.00000 -0.00005 1.89134 A5 1.91281 0.00000 0.00001 0.00000 0.00001 1.91282 A6 1.96860 0.00000 0.00004 -0.00005 -0.00001 1.96859 A7 1.90272 0.00000 -0.00005 0.00001 -0.00005 1.90267 A8 1.88034 0.00000 -0.00007 0.00001 -0.00006 1.88027 A9 1.98809 0.00000 0.00011 -0.00001 0.00010 1.98819 A10 1.87051 0.00000 0.00005 -0.00002 0.00003 1.87054 A11 1.91375 0.00000 -0.00002 0.00004 0.00002 1.91377 A12 1.90464 0.00000 -0.00002 -0.00001 -0.00004 1.90460 A13 1.91106 -0.00001 -0.00002 -0.00006 -0.00008 1.91099 A14 1.91022 0.00001 0.00000 0.00002 0.00003 1.91025 A15 1.95345 0.00001 0.00006 0.00005 0.00012 1.95356 A16 1.87083 0.00000 0.00002 0.00001 0.00003 1.87086 A17 1.91207 0.00000 0.00000 -0.00003 -0.00003 1.91204 A18 1.90435 -0.00001 -0.00007 -0.00001 -0.00008 1.90428 A19 1.89578 -0.00002 0.00007 -0.00005 0.00002 1.89580 A20 1.91032 -0.00001 -0.00001 0.00000 -0.00001 1.91031 A21 1.97081 0.00003 -0.00010 0.00003 -0.00007 1.97074 A22 1.86539 0.00001 -0.00003 0.00003 0.00000 1.86539 A23 1.90956 -0.00001 0.00006 -0.00005 0.00001 1.90957 A24 1.90899 0.00000 0.00001 0.00005 0.00006 1.90905 A25 1.90895 0.00000 -0.00007 0.00004 -0.00004 1.90891 A26 1.92336 0.00000 -0.00003 0.00003 0.00000 1.92336 A27 1.94728 0.00000 0.00010 -0.00002 0.00008 1.94736 A28 1.86708 -0.00001 0.00003 -0.00007 -0.00004 1.86703 A29 1.90846 0.00000 -0.00002 0.00001 -0.00001 1.90844 A30 1.90693 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1.42321 0.00000 0.00010 -0.00003 0.00007 1.42327 D46 -0.63198 0.00001 0.00001 0.00001 0.00002 -0.63195 D47 1.40636 0.00000 0.00005 -0.00006 -0.00001 1.40635 D48 -2.74598 0.00000 0.00005 0.00001 0.00007 -2.74591 D49 1.40610 0.00000 0.00003 -0.00006 -0.00003 1.40607 D50 -2.83875 -0.00001 0.00007 -0.00013 -0.00006 -2.83881 D51 -0.70790 0.00000 0.00007 -0.00006 0.00001 -0.70789 D52 -0.51185 0.00001 0.00064 0.00123 0.00187 -0.50998 D53 1.52596 0.00001 0.00059 0.00135 0.00194 1.52790 D54 -2.62527 0.00001 0.00054 0.00127 0.00181 -2.62346 D55 -2.62559 0.00000 0.00066 0.00124 0.00189 -2.62370 D56 -0.58778 0.00000 0.00061 0.00135 0.00196 -0.58582 D57 1.54417 0.00000 0.00056 0.00127 0.00183 1.54600 D58 1.60974 0.00000 0.00067 0.00128 0.00195 1.61169 D59 -2.63563 0.00001 0.00062 0.00139 0.00201 -2.63362 D60 -0.50368 0.00001 0.00058 0.00131 0.00189 -0.50179 D61 -1.16079 0.00000 0.00023 0.00014 0.00037 -1.16042 D62 0.88254 0.00000 0.00027 0.00007 0.00034 0.88288 D63 3.00559 0.00000 0.00022 0.00012 0.00034 3.00594 D64 3.00158 -0.00001 0.00015 0.00001 0.00016 3.00174 D65 -1.23828 -0.00001 0.00019 -0.00006 0.00013 -1.23815 D66 0.88478 -0.00001 0.00015 -0.00001 0.00014 0.88491 D67 0.97038 0.00000 0.00019 0.00008 0.00026 0.97065 D68 3.01371 0.00000 0.00023 0.00001 0.00023 3.01394 D69 -1.14642 0.00000 0.00018 0.00005 0.00024 -1.14618 D70 0.44219 0.00000 -0.00032 -0.00088 -0.00121 0.44099 D71 2.48611 0.00000 -0.00029 -0.00091 -0.00119 2.48492 D72 -1.69523 0.00000 -0.00028 -0.00087 -0.00115 -1.69638 D73 -1.67120 0.00000 -0.00030 -0.00090 -0.00120 -1.67240 D74 0.37272 0.00000 -0.00026 -0.00093 -0.00119 0.37153 D75 2.47456 0.00000 -0.00025 -0.00089 -0.00114 2.47342 D76 2.56592 0.00000 -0.00032 -0.00090 -0.00122 2.56470 D77 -1.67335 0.00000 -0.00028 -0.00092 -0.00121 -1.67455 D78 0.42850 0.00000 -0.00027 -0.00089 -0.00116 0.42734 D79 3.09033 0.00001 -0.00050 -0.00040 -0.00090 3.08943 D80 -1.16849 0.00000 -0.00054 -0.00033 -0.00087 -1.16936 D81 0.96956 0.00000 -0.00056 -0.00033 -0.00089 0.96867 D82 0.94691 0.00000 -0.00050 -0.00039 -0.00089 0.94602 D83 2.97127 0.00000 -0.00054 -0.00032 -0.00086 2.97041 D84 -1.17386 0.00000 -0.00056 -0.00032 -0.00088 -1.17474 D85 -1.07746 0.00000 -0.00050 -0.00040 -0.00090 -1.07836 D86 0.94690 0.00000 -0.00053 -0.00033 -0.00086 0.94604 D87 3.08495 0.00000 -0.00055 -0.00033 -0.00089 3.08407 D88 1.13647 0.00001 0.00035 -0.00016 0.00018 1.13666 D89 -1.94423 0.00001 0.00024 -0.00017 0.00008 -1.94416 D90 -0.97199 0.00000 0.00031 -0.00016 0.00015 -0.97185 D91 2.23048 0.00000 0.00021 -0.00017 0.00004 2.23052 D92 -3.02147 0.00000 0.00033 -0.00015 0.00018 -3.02129 D93 0.18101 0.00001 0.00023 -0.00015 0.00007 0.18108 D94 -3.00822 0.00000 -0.00009 -0.00017 -0.00026 -3.00848 D95 0.08053 0.00000 -0.00010 -0.00004 -0.00014 0.08039 D96 0.07328 0.00000 0.00001 -0.00017 -0.00016 0.07312 D97 -3.12116 0.00000 0.00000 -0.00003 -0.00003 -3.12120 D98 3.01999 0.00000 0.00012 0.00014 0.00027 3.02026 D99 -0.08132 0.00000 0.00007 0.00012 0.00020 -0.08113 D100 -0.06146 0.00000 0.00003 0.00014 0.00016 -0.06130 D101 3.12040 0.00000 -0.00003 0.00012 0.00009 3.12049 D102 -0.01180 0.00000 -0.00006 0.00004 -0.00002 -0.01182 D103 3.08989 0.00000 0.00003 0.00006 0.00009 3.08998 D104 -3.10052 0.00000 -0.00005 -0.00010 -0.00015 -3.10067 D105 0.00117 0.00000 0.00003 -0.00007 -0.00004 0.00113 D106 -0.01185 0.00000 -0.00001 0.00002 0.00001 -0.01184 D107 -3.10063 0.00000 -0.00002 0.00001 -0.00002 -3.10064 D108 3.08959 0.00000 0.00005 0.00004 0.00009 3.08968 D109 0.00082 0.00000 0.00003 0.00003 0.00006 0.00087 D110 3.02048 0.00000 0.00017 -0.00001 0.00017 3.02064 D111 -0.06151 0.00000 0.00007 0.00012 0.00020 -0.06132 D112 -0.08109 0.00000 0.00009 -0.00003 0.00006 -0.08103 D113 3.12011 0.00000 -0.00001 0.00010 0.00008 3.12019 D114 -3.00869 0.00000 -0.00015 -0.00002 -0.00017 -3.00886 D115 0.07333 0.00000 -0.00004 -0.00015 -0.00019 0.07313 D116 0.08011 0.00000 -0.00013 -0.00001 -0.00014 0.07997 D117 -3.12106 0.00000 -0.00002 -0.00014 -0.00016 -3.12122 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004794 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-9.840869D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:36:55 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.403012 1.542757 1.746539 2 1 0 -0.487957 0.471373 1.417450 3 1 0 -1.375675 1.811925 2.242981 4 6 0 -0.233123 2.422674 0.515196 5 1 0 -0.330103 3.498714 0.818544 6 1 0 -1.081092 2.198028 -0.185159 7 6 0 1.082664 2.214165 -0.213611 8 1 0 1.475537 1.186680 0.009321 9 1 0 0.909484 2.269965 -1.320386 10 6 0 2.117818 3.249403 0.179459 11 1 0 2.177021 3.289890 1.301877 12 1 0 1.782571 4.262724 -0.165784 13 6 0 3.492957 2.954157 -0.387401 14 1 0 3.588762 3.430397 -1.398142 15 1 0 3.623218 1.849313 -0.532266 16 6 0 4.594703 3.473860 0.520249 17 1 0 5.531258 3.620973 -0.078820 18 1 0 4.300765 4.479665 0.920924 19 6 0 4.873414 2.516479 1.662620 20 1 0 3.933729 1.952264 1.914724 21 1 0 5.631543 1.757163 1.335428 22 6 0 5.367569 3.217266 2.912599 23 1 0 6.377902 3.660212 2.710033 24 1 0 4.677716 4.065822 3.165080 25 6 0 5.458987 2.269627 4.095573 26 1 0 5.594393 1.218297 3.727231 27 1 0 6.366531 2.527252 4.703825 28 6 0 4.250633 2.319319 5.021227 29 1 0 4.390118 1.547872 5.827690 30 1 0 4.222873 3.322323 5.527731 31 6 0 2.980720 2.072458 4.315376 32 6 0 2.726228 0.823301 3.729442 33 6 0 2.043441 3.103932 4.158049 34 6 0 1.600334 0.636131 2.928452 35 1 0 3.429381 0.019391 3.859632 36 6 0 0.910281 2.912389 3.368435 37 1 0 2.215832 4.061262 4.618033 38 6 0 0.701646 1.690725 2.710790 39 1 0 1.442061 -0.312754 2.446419 40 1 0 0.216615 3.721989 3.223426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124001 0.000000 3 H 1.124714 1.807381 0.000000 4 C 1.522932 2.164851 2.159556 0.000000 5 H 2.166163 3.090049 2.442847 1.122180 0.000000 6 H 2.149565 2.429301 2.476231 1.122504 1.806430 7 C 2.549550 2.857364 3.498581 1.518529 2.170558 8 H 2.583343 2.519881 3.675538 2.168666 3.043136 9 H 3.414309 3.561393 4.257857 2.167542 2.760693 10 C 3.423882 4.005014 4.304528 2.514583 2.542224 11 H 3.147502 3.880657 3.961276 2.679500 2.561813 12 H 3.978941 4.694281 4.667235 2.812924 2.452754 13 C 4.660936 5.026866 5.650414 3.870507 4.045569 14 H 5.420929 5.770877 6.365758 4.391262 4.502874 15 H 4.636534 4.754142 5.717720 4.036989 4.491543 16 C 5.496372 5.971041 6.432360 4.940944 4.933894 17 H 6.547249 6.956274 7.507939 5.917505 5.930915 18 H 5.606477 6.264568 6.409887 4.995195 4.734732 19 C 5.366176 5.743420 6.315405 5.234702 5.362261 20 H 4.359278 4.689523 5.321393 4.420704 4.666196 21 H 6.052341 6.253660 7.065958 5.959026 6.232286 22 C 6.120726 6.637966 6.920601 6.143832 6.076821 23 H 7.168872 7.679810 7.984502 7.074918 6.971452 24 H 5.847385 6.531344 6.524865 5.817058 5.559324 25 C 6.356833 6.765515 7.096069 6.726264 6.764845 26 H 6.324340 6.548891 7.151031 6.762221 6.982866 27 H 7.452616 7.874700 8.155318 7.817351 7.802823 28 C 5.743086 6.233486 6.295351 6.357599 6.327453 29 H 6.295229 6.663684 6.794426 7.096635 7.153867 30 H 6.234026 6.871262 6.664430 6.766888 6.552644 31 C 4.281255 4.795119 4.831239 4.989268 5.022308 32 C 3.773813 3.974940 4.473539 4.652647 4.997231 33 C 3.773299 4.566096 4.126394 4.349395 4.116049 34 C 2.496454 2.582872 3.272460 3.518111 4.046317 35 H 4.633901 4.638327 5.377295 5.511347 5.957149 36 C 2.496232 3.423444 2.775475 3.112581 2.895560 37 H 4.631056 5.517382 4.857912 5.051298 4.608075 38 C 1.473751 2.138855 2.132791 2.496031 2.813170 39 H 2.708698 2.323489 3.534867 3.744119 4.507531 40 H 2.704475 3.784769 2.673014 3.037267 2.476330 6 7 8 9 10 6 H 0.000000 7 C 2.164004 0.000000 8 H 2.756266 1.122396 0.000000 9 H 2.292665 1.121632 1.806112 0.000000 10 C 3.386940 1.515839 2.167094 2.160765 0.000000 11 H 3.744161 2.156734 2.566373 3.085962 1.124707 12 H 3.530427 2.165353 3.096285 2.463022 1.121786 13 C 4.640534 2.527311 2.711337 2.830708 1.516412 14 H 4.979720 3.027023 3.388354 2.920819 2.164546 15 H 4.729970 2.586324 2.311911 2.856997 2.175553 16 C 5.860035 3.802605 3.901466 4.291636 2.510275 17 H 6.764559 4.667683 4.731006 4.972675 3.443304 18 H 5.949259 4.095832 4.433586 4.626774 2.613154 19 C 6.242744 4.240451 4.005912 4.967075 3.214071 20 H 5.442274 3.567489 3.203028 4.439925 2.826880 21 H 6.896812 4.827077 4.399591 5.441889 3.988647 22 C 7.226354 5.398131 5.263100 6.220134 4.246407 23 H 8.133678 6.219188 6.119264 6.934022 4.972010 24 H 6.919294 5.269591 5.338748 6.127323 4.016659 25 C 7.816804 6.142014 5.808451 7.073230 5.240164 26 H 7.799280 6.072700 5.548768 6.966550 5.366438 27 H 8.915024 7.224849 6.910668 8.132446 6.248436 28 C 7.453084 6.119690 5.839797 7.168108 5.371841 29 H 8.155440 6.919574 6.517566 7.983184 6.321477 30 H 7.876116 6.637163 6.523931 7.680020 5.748094 31 C 6.063736 4.912679 4.646750 6.007565 4.385842 32 C 5.631134 4.492602 3.941520 5.558252 4.342639 33 C 5.426494 4.563572 4.605466 5.656379 3.981944 34 C 4.395923 3.553974 2.973214 4.604271 3.828047 35 H 6.438257 5.188007 4.472691 6.184460 5.069206 36 C 4.135687 3.653530 3.818538 4.732626 3.426557 37 H 6.116535 5.295339 5.481923 6.338778 4.513276 38 C 3.438318 2.995210 2.854978 4.077879 3.292819 39 H 4.426684 3.686495 2.861620 4.598141 4.276063 40 H 3.952841 3.851856 4.282890 4.820236 3.619896 11 12 13 14 15 11 H 0.000000 12 H 1.804446 0.000000 13 C 2.167501 2.164920 0.000000 14 H 3.050059 2.339616 1.121419 0.000000 15 H 2.744235 3.057260 1.121889 1.802985 0.000000 16 C 2.547543 3.000173 1.519133 2.166571 2.165808 17 H 3.642368 3.804216 2.166688 2.355890 2.642917 18 H 2.463936 2.751236 2.165975 2.643101 3.080517 19 C 2.828222 3.993213 2.509943 3.442941 2.612590 20 H 2.291473 3.780770 2.549089 3.644031 2.468760 21 H 3.779431 4.831776 2.995745 3.800668 2.744111 22 C 3.574815 4.839591 3.804393 4.668198 4.096481 23 H 4.446060 5.454394 4.291331 4.970837 4.623867 24 H 3.213577 4.417612 3.906351 4.734193 4.437933 25 C 4.429105 5.970564 4.942764 5.918279 4.996359 26 H 4.674642 6.241321 4.935529 5.931727 4.735718 27 H 5.450401 6.909244 5.861763 6.765033 5.949959 28 C 4.367544 6.064094 5.498213 6.548348 5.608550 29 H 5.330611 7.077532 6.435052 7.509909 6.413115 30 H 4.695147 6.265425 5.971358 6.955681 6.265214 31 C 3.348022 5.129680 4.812057 5.904067 4.895123 32 C 3.504107 5.281374 4.698598 5.816618 4.474310 33 C 2.865336 4.484015 4.773327 5.776319 5.105763 34 C 3.165557 4.770711 4.466559 5.520977 4.188130 35 H 4.336667 6.076334 5.162769 6.269334 4.761822 36 C 2.453120 3.882654 4.558318 5.492072 4.868842 37 H 3.404910 4.807620 5.283095 6.203007 5.779189 38 C 2.592122 4.007276 4.357346 5.314623 4.367853 39 H 3.850868 5.279636 4.786378 5.779287 4.278381 40 H 2.778894 3.772447 4.935793 5.728464 5.405282 16 17 18 19 20 16 C 0.000000 17 H 1.121454 0.000000 18 H 1.121866 1.803040 0.000000 19 C 1.516334 2.164550 2.175348 0.000000 20 H 2.167188 3.051377 2.740458 1.124679 0.000000 21 H 2.164856 2.341782 3.058562 1.121772 1.804500 22 C 2.527153 3.022972 2.588145 1.515830 2.156822 23 H 2.830138 2.914798 2.861278 2.160714 3.086030 24 H 2.711539 3.383684 2.312919 2.167061 2.565937 25 C 3.870414 4.388270 4.037839 2.514576 2.680155 26 H 4.046193 4.501428 4.492811 2.543168 2.565481 27 H 4.640878 4.976705 4.731770 3.387985 3.745426 28 C 4.659415 5.417082 4.634878 3.421545 3.144124 29 H 5.649798 6.362924 5.716620 4.303439 3.960193 30 H 5.023554 5.764935 4.750598 4.001459 3.874852 31 C 4.355670 5.311506 4.365715 3.288854 2.585692 32 C 4.562410 5.495272 4.871954 3.427684 2.454754 33 C 4.458629 5.512101 4.179370 3.818510 3.151513 34 C 4.776861 5.779717 5.108352 3.981344 2.864365 35 H 4.943967 5.735911 5.411964 3.625954 2.788016 36 C 4.690669 5.808535 4.465652 4.332779 3.489463 37 H 4.774505 5.765963 4.265046 4.264219 3.834960 38 C 4.809775 5.901943 4.892388 4.379975 3.338934 39 H 5.290343 6.210681 5.785033 4.515870 3.409020 40 H 5.151348 6.257832 4.749302 5.057188 4.319903 21 22 23 24 25 21 H 0.000000 22 C 2.165421 0.000000 23 H 2.463369 1.121609 0.000000 24 H 3.096340 1.122361 1.806162 0.000000 25 C 2.812613 1.518487 2.167453 2.168529 0.000000 26 H 2.452035 2.170472 2.758899 3.043799 1.122188 27 H 3.532611 2.163916 2.293236 2.754457 1.122488 28 C 3.975933 2.549542 3.415389 2.584173 1.522965 29 H 4.665335 3.498577 4.258292 3.675905 2.159547 30 H 4.691426 2.856621 3.563389 2.518291 2.164999 31 C 4.000795 2.995900 4.079085 2.859454 2.495796 32 C 3.878693 3.657183 4.735186 3.826324 3.113500 33 C 4.759774 3.551594 4.603667 2.974999 3.516521 34 C 4.477174 4.566681 5.658439 4.614007 4.349676 35 H 3.773721 3.857441 4.823995 4.291194 3.039495 36 C 5.268584 4.490897 5.557663 3.945291 4.651086 37 H 5.267964 3.681614 4.596100 2.858665 3.741788 38 C 5.118585 4.913440 6.008224 4.653665 4.988491 39 H 4.803187 5.299809 6.341646 5.491617 5.052137 40 H 6.061891 5.184948 6.182948 4.474711 5.509306 26 27 28 29 30 26 H 0.000000 27 H 1.806460 0.000000 28 C 2.166187 2.149652 0.000000 29 H 2.443528 2.475574 1.124709 0.000000 30 H 3.090274 2.430273 1.123981 1.807380 0.000000 31 C 2.811903 3.438233 1.473719 2.132765 2.138904 32 C 2.895237 4.135780 2.496114 2.774198 3.423287 33 C 4.043573 4.395399 2.496475 3.273517 2.583340 34 C 4.114545 5.426318 3.773184 4.125500 4.566136 35 H 2.478343 3.953338 2.704335 2.670678 3.784381 36 C 4.993956 5.630476 3.773779 4.474272 3.975409 37 H 4.504515 4.425930 2.708754 3.536654 2.324177 38 C 5.019493 6.063241 4.281187 4.831180 4.795447 39 H 4.607218 6.116528 4.630930 4.856538 5.517352 40 H 5.953385 6.437425 4.633883 5.378392 4.638928 31 32 33 34 35 31 C 0.000000 32 C 1.403024 0.000000 33 C 1.402562 2.418921 0.000000 34 C 2.427357 1.394366 2.792543 0.000000 35 H 2.150368 1.075939 3.394742 2.143100 0.000000 36 C 2.426705 2.791465 1.394358 2.418907 3.867373 37 H 2.152207 3.396246 1.076003 3.868468 4.287726 38 C 2.813289 2.426728 2.427371 1.402564 3.399078 39 H 3.398485 2.141461 3.868472 1.076005 2.461083 40 H 3.399056 3.867376 2.143084 3.394733 4.943263 36 37 38 39 40 36 C 0.000000 37 H 2.141464 0.000000 38 C 1.403029 3.398497 0.000000 39 H 3.396240 4.944354 2.152216 0.000000 40 H 1.075942 2.461077 2.150369 4.287728 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): 0.7060241 0.4777011 0.3307314 Leave Link 202 at Thu May 7 12:36:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:36:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.351375884 ECS= 6.590157443 EG= 0.701877632 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.643410959 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 651.0832624676 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:36:55 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:36:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:36:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:36:56 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.498740863628200E-01 DIIS: error= 1.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498740863628200E-01 IErMin= 1 ErrMin= 1.70D-04 ErrMax= 1.70D-04 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.24D-05 MaxDP=3.65D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498780138386792E-01 Delta-E= -0.000003927476 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498780138386792E-01 IErMin= 2 ErrMin= 7.37D-05 ErrMax= 7.37D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D+00 0.162D+01 Coeff: -0.625D+00 0.162D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.67D-04 DE=-3.93D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498789448649859E-01 Delta-E= -0.000000931026 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498789448649859E-01 IErMin= 3 ErrMin= 7.27D-06 ErrMax= 7.27D-06 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D+00-0.605D+00 0.140D+01 Coeff: 0.203D+00-0.605D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=3.47D-05 DE=-9.31D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498789637846357E-01 Delta-E= -0.000000018920 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498789637846357E-01 IErMin= 4 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 9.32D-11 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.895D-01 0.272D+00-0.703D+00 0.152D+01 Coeff: -0.895D-01 0.272D+00-0.703D+00 0.152D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=4.31D-06 DE=-1.89D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498789643638702E-01 Delta-E= -0.000000000579 Rises=F Damp=F DIIS: error= 1.99D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498789643638702E-01 IErMin= 5 ErrMin= 1.99D-07 ErrMax= 1.99D-07 EMaxC= 1.00D-01 BMatC= 3.81D-12 BMatP= 9.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-01-0.725D-01 0.193D+00-0.545D+00 0.140D+01 Coeff: 0.238D-01-0.725D-01 0.193D+00-0.545D+00 0.140D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=9.07D-08 MaxDP=9.61D-07 DE=-5.79D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498789643855844E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498789643855844E-01 IErMin= 6 ErrMin= 4.29D-08 ErrMax= 4.29D-08 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 3.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02 0.159D-01-0.423D-01 0.131D+00-0.474D+00 0.137D+01 Coeff: -0.521D-02 0.159D-01-0.423D-01 0.131D+00-0.474D+00 0.137D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=3.33D-07 DE=-2.17D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498789643872897E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498789643872897E-01 IErMin= 7 ErrMin= 2.00D-08 ErrMax= 2.00D-08 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 1.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-03-0.295D-02 0.782D-02-0.256D-01 0.119D+00-0.562D+00 Coeff-Com: 0.146D+01 Coeff: 0.970D-03-0.295D-02 0.782D-02-0.256D-01 0.119D+00-0.562D+00 Coeff: 0.146D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=1.78D-07 DE=-1.71D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498789643881992E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498789643881992E-01 IErMin= 8 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 6.52D-15 BMatP= 2.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-03-0.114D-02 0.298D-02-0.820D-02 0.191D-01 0.455D-01 Coeff-Com: -0.797D+00 0.174D+01 Coeff: 0.378D-03-0.114D-02 0.298D-02-0.820D-02 0.191D-01 0.455D-01 Coeff: -0.797D+00 0.174D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.72D-09 MaxDP=1.34D-07 DE=-9.09D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=7.72D-09 MaxDP=1.34D-07 DE=-9.09D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498789643882E-01 A.U. after 9 cycles Convg = 0.7716D-08 -V/T = 0.9997 KE=-1.436707329835D+02 PE=-1.099101254878D+03 EE= 5.916388464298D+02 Leave Link 502 at Thu May 7 12:36:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:36:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:36:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:36:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21291339D-02 1.30998033D-02-3.47329275D-02 Cartesian Forces: Max 0.016908903 RMS 0.005205497 Leave Link 716 at Thu May 7 12:36:57 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:36:57 2009, MaxMem= 157286400 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 203.1996273952 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:36:57 2009, MaxMem= 157286400 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 5.421D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:36:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:36:57 2009, MaxMem= 157286400 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= -231.084688240960 Leave Link 401 at Thu May 7 12:36:58 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:37:01 2009, MaxMem= 157286400 cpu: 3.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.774787 ITN= 1 MaxIt= 64 E= -230.7747866462 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747873119 DE=-6.66D-07 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747873990 DE=-8.71D-08 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747874169 DE=-1.79D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747874215 DE=-4.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747874228 ( 1) 0.9384198 ( 3)-0.1533105 ( 69)-0.1483592 ( 28) 0.1385299 ( 24)-0.1158085 ( 21)-0.1115833 ( 64)-0.1112832 ( 101)-0.0420350 ( 29)-0.0415822 ( 60)-0.0390863 ( 110) 0.0336813 ( 31)-0.0335470 ( 11)-0.0332325 ( 26) 0.0331958 ( 40)-0.0329015 ( 14)-0.0328253 ( 78)-0.0318224 ( 105) 0.0262827 ( 154)-0.0258343 ( 98) 0.0142920 ( 171) 0.0141566 ( 57)-0.0135042 ( 74)-0.0133227 ( 150)-0.0123493 ( 32) 0.0110974 ( 112) 0.0108968 ( 93)-0.0108927 ( 126) 0.0107206 ( 157) 0.0103253 ( 116) 0.0101398 ( 153) 0.0097884 ( 135) 0.0092868 ( 158) 0.0089424 ( 114) 0.0075228 ( 67) 0.0074769 ( 55) 0.0072396 ( 66)-0.0071607 ( 146) 0.0071080 ( 122)-0.0069755 ( 84)-0.0062242 ( 51) 0.0061824 ( 61)-0.0057632 ( 139)-0.0057420 ( 175)-0.0048582 ( 108) 0.0042212 ( 119) 0.0038981 ( 133) 0.0018027 ( 162) 0.0017855 ( 70) 0.0012471 ( 113) 0.0012310 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.989834D-07 0.189843D+01 3 -0.468328D-08 0.200996D-08 0.189538D+01 4 0.196688D-06 -0.477212D-06 0.254390D-07 0.106006D+00 5 -0.184023D-07 -0.493302D-08 -0.111618D-06 0.685816D-08 0.384743D-01 6 -0.822961D-08 0.189888D-07 -0.527124D-06 0.378130D-08 0.119483D-06 6 6 0.102849D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:37:15 2009, MaxMem= 157286400 cpu: 13.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:37:15 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432958 TIMES. Leave Link 702 at Thu May 7 12:37:18 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:37:26 2009, MaxMem= 157286400 cpu: 7.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.40081016D-02 2.03670167D-02-5.31678710D-02 Cartesian Forces: Max 0.012921690 RMS 0.002610640 Leave Link 716 at Thu May 7 12:37:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:37:26 2009, MaxMem= 157286400 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= 85.925590854 ECS= 2.332624987 EG= 0.202961170 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461177010 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 119.7455988449 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:37:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:37:26 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:37:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:37:27 2009, MaxMem= 157286400 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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392221529225054E-01 DIIS: error= 8.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392221529225054E-01 IErMin= 1 ErrMin= 8.16D-05 ErrMax= 8.16D-05 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.09D-05 MaxDP=1.54D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392213315392240E-01 Delta-E= -0.000000821383 Rises=F Damp=F DIIS: error= 3.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392213315392240E-01 IErMin= 2 ErrMin= 3.69D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.665D+00 0.167D+01 Coeff: -0.665D+00 0.167D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.24D-04 DE=-8.21D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392211037179351E-01 Delta-E= -0.000000227821 Rises=F Damp=F DIIS: error= 4.31D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392211037179351E-01 IErMin= 3 ErrMin= 4.31D-06 ErrMax= 4.31D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D+00-0.751D+00 0.149D+01 Coeff: 0.261D+00-0.751D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=2.15D-05 DE=-2.28D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392210966236775E-01 Delta-E= -0.000000007094 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392210966236775E-01 IErMin= 4 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D+00 0.339D+00-0.753D+00 0.153D+01 Coeff: -0.115D+00 0.339D+00-0.753D+00 0.153D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=2.95D-06 DE=-7.09D-09 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392210964496655E-01 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392210964496655E-01 IErMin= 5 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 7.00D-13 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-01-0.957D-01 0.215D+00-0.499D+00 0.135D+01 Coeff: 0.326D-01-0.957D-01 0.215D+00-0.499D+00 0.135D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=6.35D-07 DE=-1.74D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392210964451607E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392210964451607E-01 IErMin= 6 ErrMin= 4.02D-08 ErrMax= 4.02D-08 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 7.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.515D-01-0.116D+00 0.273D+00-0.859D+00 0.167D+01 Coeff: -0.176D-01 0.515D-01-0.116D+00 0.273D+00-0.859D+00 0.167D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=3.33D-07 DE=-4.50D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392210964441233E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392210964441233E-01 IErMin= 7 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 7.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-02-0.270D-01 0.609D-01-0.144D+00 0.476D+00-0.129D+01 Coeff-Com: 0.191D+01 Coeff: 0.921D-02-0.270D-01 0.609D-01-0.144D+00 0.476D+00-0.129D+01 Coeff: 0.191D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=2.08D-07 DE=-1.04D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392210964439812E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.59D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392210964439812E-01 IErMin= 8 ErrMin= 5.59D-09 ErrMax= 5.59D-09 EMaxC= 1.00D-01 BMatC= 1.71D-15 BMatP= 1.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.836D-03 0.245D-02-0.555D-02 0.133D-01-0.533D-01 0.272D+00 Coeff-Com: -0.858D+00 0.163D+01 Coeff: -0.836D-03 0.245D-02-0.555D-02 0.133D-01-0.533D-01 0.272D+00 Coeff: -0.858D+00 0.163D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=8.61D-08 DE=-1.42D-13 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392210964440096E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.94D-10 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.392210964439812E-01 IErMin= 9 ErrMin= 9.94D-10 ErrMax= 9.94D-10 EMaxC= 1.00D-01 BMatC= 1.01D-16 BMatP= 1.71D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-03 0.974D-03-0.220D-02 0.522D-02-0.160D-01 0.155D-01 Coeff-Com: 0.995D-01-0.489D+00 0.139D+01 Coeff: -0.332D-03 0.974D-03-0.220D-02 0.522D-02-0.160D-01 0.155D-01 Coeff: 0.995D-01-0.489D+00 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=1.60D-08 DE= 2.84D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=2.41D-09 MaxDP=1.60D-08 DE= 2.84D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392210964440E-01 A.U. after 10 cycles Convg = 0.2407D-08 -V/T = 1.0008 KE=-4.958738067107D+01 PE=-1.690010624565D+02 EE= 9.888206537912D+01 Leave Link 502 at Thu May 7 12:37:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:37:27 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:37:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:37:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.91163574D-02 2.34351119D-02-6.11789340D-02 Cartesian Forces: Max 0.027870410 RMS 0.007174099 Leave Link 716 at Thu May 7 12:37:27 2009, MaxMem= 157286400 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: 0.039221096444 ONIOM: gridpoint 2 method: high system: model energy: -230.774787422811 ONIOM: gridpoint 3 method: low system: real energy: -0.049878964388 ONIOM: extrapolated energy = -230.863887483643 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70208781D-02 1.00317080D-02-2.67218645D-02 ONIOM: Dipole moment (Debye): X= 0.0433 Y= 0.0255 Z= -0.0679 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:37:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70208781D-02 1.00317080D-02-2.67218645D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010544 -0.000013037 -0.000008135 2 1 -0.000004988 0.000000936 0.000002728 3 1 -0.000005647 0.000003965 0.000003056 4 6 0.000020095 -0.000001316 -0.000010808 5 1 -0.000005108 0.000004381 -0.000000063 6 1 -0.000001401 0.000008382 -0.000003177 7 6 -0.000027938 -0.000001523 0.000000078 8 1 -0.000001242 0.000000878 0.000004476 9 1 0.000002253 -0.000002784 0.000008956 10 6 0.000017165 0.000002381 0.000008726 11 1 -0.000005472 -0.000010035 -0.000014871 12 1 -0.000002381 0.000002073 -0.000004425 13 6 -0.000014642 -0.000005559 0.000042963 14 1 0.000004099 0.000004763 -0.000026927 15 1 -0.000000034 0.000004589 -0.000010608 16 6 -0.000005097 -0.000017520 0.000000255 17 1 0.000001743 0.000005879 -0.000001655 18 1 0.000004180 0.000012650 -0.000011695 19 6 0.000000477 0.000011598 -0.000001100 20 1 0.000004342 -0.000006398 0.000006165 21 1 0.000012463 -0.000002435 -0.000003084 22 6 -0.000002651 -0.000031416 0.000007639 23 1 0.000004285 0.000008765 0.000003471 24 1 -0.000006059 0.000020293 -0.000000722 25 6 -0.000007762 0.000000693 -0.000008893 26 1 0.000001971 -0.000002070 0.000005148 27 1 0.000007849 0.000001553 0.000006153 28 6 0.000026361 0.000013815 0.000002133 29 1 0.000005041 -0.000005129 0.000009460 30 1 0.000004907 0.000001833 -0.000000764 31 6 -0.000027265 -0.000011576 -0.000001740 32 6 -0.000005804 -0.000000552 -0.000003570 33 6 0.000007124 0.000002045 0.000000438 34 6 -0.000001390 -0.000004956 0.000001617 35 1 -0.000002515 -0.000002361 0.000001572 36 6 -0.000008443 -0.000004214 -0.000011382 37 1 -0.000000977 0.000000279 0.000001866 38 6 0.000000795 0.000009243 0.000006581 39 1 0.000000705 0.000000358 -0.000000986 40 1 0.000000415 0.000001530 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042963 RMS 0.000009641 Leave Link 716 at Thu May 7 12:37:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041769 RMS 0.000006076 Search for a local minimum. Step number 38 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60758D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 DE= -1.96D-07 DEPred=-9.84D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 8.92D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00057 0.00139 0.00210 0.00277 0.00302 Eigenvalues --- 0.00467 0.00763 0.01122 0.01626 0.01729 Eigenvalues --- 0.01850 0.01898 0.01951 0.02102 0.02345 Eigenvalues --- 0.02390 0.02436 0.02696 0.03318 0.03560 Eigenvalues --- 0.03640 0.03834 0.03977 0.04248 0.04494 Eigenvalues --- 0.04545 0.04739 0.04773 0.04868 0.04909 Eigenvalues --- 0.04939 0.05061 0.05172 0.05569 0.05969 Eigenvalues --- 0.06358 0.06632 0.07236 0.08147 0.08244 Eigenvalues --- 0.08371 0.08417 0.08511 0.08757 0.08959 Eigenvalues --- 0.09005 0.09263 0.09514 0.09723 0.10354 Eigenvalues --- 0.12094 0.12256 0.12373 0.12415 0.12573 Eigenvalues --- 0.12761 0.13458 0.14189 0.15575 0.15970 Eigenvalues --- 0.16004 0.16048 0.16121 0.19856 0.20590 Eigenvalues --- 0.21222 0.21995 0.22752 0.23035 0.23212 Eigenvalues --- 0.24065 0.24290 0.25076 0.27964 0.28330 Eigenvalues --- 0.29407 0.30791 0.32093 0.34932 0.35568 Eigenvalues --- 0.36198 0.36741 0.36773 0.36909 0.37048 Eigenvalues --- 0.37117 0.37169 0.37216 0.37226 0.37229 Eigenvalues --- 0.37231 0.37232 0.37236 0.37253 0.37268 Eigenvalues --- 0.37276 0.37311 0.37373 0.37454 0.37719 Eigenvalues --- 0.37879 0.38453 0.39055 0.39542 0.41227 Eigenvalues --- 0.44246 0.45560 0.46379 0.46576 0.47983 Eigenvalues --- 0.50626 0.52097 0.52691 0.573481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.02697713D-08. DIIS coeffs: 1.42287 -0.01613 -0.49782 0.07913 0.01196 Iteration 1 RMS(Cart)= 0.00129100 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12405 0.00000 -0.00002 0.00000 -0.00002 2.12403 R2 2.12540 0.00001 0.00001 0.00001 0.00002 2.12542 R3 2.87792 0.00001 0.00000 -0.00003 -0.00003 2.87789 R4 2.78499 0.00001 0.00001 -0.00002 -0.00001 2.78498 R5 2.12061 0.00000 0.00001 0.00001 0.00002 2.12063 R6 2.12123 0.00000 0.00001 0.00001 0.00001 2.12124 R7 2.86960 -0.00002 -0.00006 -0.00001 -0.00007 2.86953 R8 2.12102 0.00000 -0.00001 0.00001 -0.00001 2.12101 R9 2.11958 -0.00001 0.00001 -0.00002 -0.00002 2.11956 R10 2.86452 0.00001 0.00000 0.00003 0.00002 2.86454 R11 2.12539 -0.00002 -0.00005 -0.00002 -0.00007 2.12532 R12 2.11987 0.00000 0.00000 0.00001 0.00001 2.11988 R13 2.86560 0.00000 0.00002 -0.00009 -0.00007 2.86554 R14 2.11917 0.00003 0.00002 0.00006 0.00007 2.11925 R15 2.12006 0.00000 -0.00003 0.00000 -0.00004 2.12003 R16 2.87075 0.00001 0.00001 -0.00001 0.00000 2.87074 R17 2.11924 0.00000 -0.00002 0.00001 -0.00001 2.11923 R18 2.12002 0.00001 0.00000 0.00001 0.00002 2.12004 R19 2.86546 0.00001 0.00009 -0.00002 0.00007 2.86553 R20 2.12534 0.00000 -0.00004 0.00003 -0.00001 2.12533 R21 2.11984 0.00001 -0.00002 0.00002 0.00000 2.11984 R22 2.86450 0.00000 0.00000 0.00001 0.00001 2.86451 R23 2.11953 0.00001 -0.00004 0.00003 -0.00001 2.11953 R24 2.12095 0.00002 -0.00001 0.00005 0.00003 2.12099 R25 2.86953 0.00000 0.00004 -0.00006 -0.00002 2.86951 R26 2.12063 0.00000 -0.00004 0.00000 -0.00003 2.12059 R27 2.12119 0.00001 -0.00002 0.00001 -0.00001 2.12119 R28 2.87799 0.00000 0.00002 -0.00003 -0.00001 2.87798 R29 2.12539 0.00001 -0.00002 0.00002 -0.00001 2.12539 R30 2.12402 0.00000 -0.00002 0.00001 -0.00001 2.12401 R31 2.78492 0.00004 0.00002 0.00008 0.00009 2.78502 R32 2.65133 0.00001 0.00002 0.00001 0.00002 2.65135 R33 2.65046 0.00000 -0.00002 0.00001 -0.00001 2.65045 R34 2.63497 0.00000 -0.00001 0.00001 0.00000 2.63497 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63495 0.00001 0.00000 0.00001 0.00001 2.63497 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65046 0.00000 -0.00001 0.00001 0.00000 2.65047 R39 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65134 -0.00001 -0.00001 -0.00001 -0.00002 2.65132 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86711 0.00000 0.00001 0.00000 0.00001 1.86712 A2 1.89910 0.00000 0.00004 0.00004 0.00008 1.89918 A3 1.92188 0.00000 -0.00004 0.00006 0.00002 1.92190 A4 1.89134 0.00000 -0.00004 -0.00002 -0.00006 1.89128 A5 1.91282 0.00000 0.00002 -0.00001 0.00001 1.91284 A6 1.96859 0.00000 0.00001 -0.00007 -0.00007 1.96852 A7 1.90267 0.00000 -0.00002 0.00000 -0.00002 1.90265 A8 1.88027 0.00000 -0.00004 0.00003 0.00000 1.88027 A9 1.98819 -0.00001 0.00008 -0.00008 0.00000 1.98818 A10 1.87054 0.00000 0.00005 -0.00004 0.00001 1.87055 A11 1.91377 0.00000 -0.00002 0.00005 0.00003 1.91379 A12 1.90460 0.00000 -0.00005 0.00004 -0.00001 1.90459 A13 1.91099 0.00000 -0.00006 -0.00001 -0.00007 1.91092 A14 1.91025 0.00000 0.00000 0.00002 0.00002 1.91027 A15 1.95356 0.00000 0.00005 0.00000 0.00005 1.95361 A16 1.87086 0.00000 0.00004 0.00000 0.00004 1.87090 A17 1.91204 0.00000 0.00001 -0.00002 -0.00001 1.91203 A18 1.90428 0.00000 -0.00004 0.00002 -0.00003 1.90425 A19 1.89580 -0.00001 0.00005 -0.00005 0.00000 1.89580 A20 1.91031 -0.00001 -0.00001 0.00001 0.00000 1.91031 A21 1.97074 0.00002 -0.00009 0.00004 -0.00005 1.97069 A22 1.86539 0.00001 0.00000 0.00005 0.00005 1.86544 A23 1.90957 0.00000 0.00003 -0.00003 0.00000 1.90957 A24 1.90905 -0.00001 0.00002 -0.00001 0.00001 1.90905 A25 1.90891 0.00000 -0.00005 0.00000 -0.00005 1.90887 A26 1.92336 0.00000 -0.00002 0.00004 0.00002 1.92338 A27 1.94736 0.00000 0.00007 -0.00005 0.00002 1.94738 A28 1.86703 0.00000 0.00001 -0.00007 -0.00006 1.86698 A29 1.90844 0.00000 -0.00001 0.00000 -0.00001 1.90843 A30 1.90694 0.00000 -0.00001 0.00008 0.00007 1.90701 A31 1.90856 0.00000 -0.00004 -0.00002 -0.00006 1.90851 A32 1.90719 -0.00001 0.00000 -0.00004 -0.00005 1.90714 A33 1.94704 0.00001 0.00006 0.00005 0.00011 1.94716 A34 1.86710 0.00000 0.00002 -0.00010 -0.00008 1.86702 A35 1.90897 -0.00001 -0.00003 -0.00001 -0.00005 1.90893 A36 1.92320 0.00001 0.00000 0.00011 0.00011 1.92330 A37 1.90927 0.00000 0.00011 0.00005 0.00016 1.90943 A38 1.90907 -0.00001 0.00000 -0.00005 -0.00004 1.90903 A39 1.97064 0.00001 -0.00002 0.00009 0.00007 1.97070 A40 1.86552 0.00000 -0.00003 0.00001 -0.00003 1.86549 A41 1.89595 -0.00001 -0.00002 -0.00009 -0.00010 1.89585 A42 1.91042 0.00000 -0.00004 -0.00002 -0.00006 1.91036 A43 1.90424 0.00000 -0.00007 0.00009 0.00002 1.90427 A44 1.91204 0.00000 0.00000 0.00001 0.00001 1.91205 A45 1.95361 0.00000 0.00006 -0.00008 -0.00002 1.95358 A46 1.87100 0.00000 0.00001 -0.00007 -0.00006 1.87094 A47 1.91020 0.00000 0.00000 0.00004 0.00003 1.91023 A48 1.91089 0.00000 0.00000 0.00001 0.00001 1.91090 A49 1.91369 0.00001 0.00005 0.00005 0.00010 1.91379 A50 1.90455 0.00000 0.00002 0.00001 0.00003 1.90458 A51 1.98818 -0.00001 -0.00008 -0.00002 -0.00009 1.98809 A52 1.87059 0.00000 0.00000 -0.00003 -0.00002 1.87057 A53 1.90266 0.00000 -0.00003 -0.00001 -0.00004 1.90262 A54 1.88037 0.00000 0.00003 -0.00001 0.00003 1.88039 A55 1.89129 0.00000 0.00003 -0.00003 0.00000 1.89129 A56 1.89928 -0.00001 -0.00001 -0.00003 -0.00004 1.89924 A57 1.96830 0.00001 -0.00002 0.00002 0.00000 1.96831 A58 1.86714 0.00000 0.00000 -0.00001 -0.00001 1.86712 A59 1.91283 0.00000 0.00001 0.00003 0.00004 1.91287 A60 1.92200 0.00000 -0.00002 0.00002 0.00001 1.92201 A61 2.10072 0.00002 0.00000 0.00004 0.00004 2.10076 A62 2.10178 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A63 2.07912 -0.00001 0.00001 -0.00002 -0.00001 2.07910 A64 2.10120 0.00000 0.00000 0.00001 0.00001 2.10121 A65 2.08996 0.00000 0.00000 0.00000 0.00000 2.08997 A66 2.09083 0.00000 0.00000 -0.00001 -0.00001 2.09082 A67 2.10085 0.00000 -0.00001 0.00002 0.00001 2.10085 A68 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A69 2.08806 0.00000 0.00001 -0.00002 0.00000 2.08806 A70 2.10087 0.00000 -0.00002 0.00000 -0.00001 2.10085 A71 2.08804 0.00000 0.00002 -0.00001 0.00001 2.08805 A72 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A73 2.10122 0.00000 0.00000 -0.00001 0.00000 2.10122 A74 2.09081 0.00000 0.00003 -0.00001 0.00002 2.09083 A75 2.08995 0.00000 -0.00003 0.00001 -0.00002 2.08993 A76 2.10171 0.00000 0.00005 0.00001 0.00006 2.10177 A77 2.10084 0.00000 -0.00006 -0.00001 -0.00008 2.10076 A78 2.07909 0.00000 0.00002 0.00000 0.00002 2.07911 D1 2.96843 0.00000 -0.00076 0.00043 -0.00033 2.96810 D2 0.94417 0.00000 -0.00079 0.00046 -0.00033 0.94383 D3 -1.17123 0.00000 -0.00075 0.00044 -0.00032 -1.17155 D4 0.94414 0.00000 -0.00077 0.00041 -0.00036 0.94378 D5 -1.08013 0.00000 -0.00080 0.00045 -0.00036 -1.08048 D6 3.08766 0.00000 -0.00077 0.00042 -0.00034 3.08732 D7 -1.17682 0.00000 -0.00078 0.00049 -0.00029 -1.17711 D8 3.08210 0.00000 -0.00081 0.00052 -0.00029 3.08181 D9 0.96670 0.00000 -0.00077 0.00050 -0.00027 0.96642 D10 0.17783 0.00000 0.00111 0.00043 0.00154 0.17937 D11 -3.02414 0.00000 0.00119 0.00032 0.00151 -3.02263 D12 2.22715 0.00000 0.00112 0.00047 0.00158 2.22874 D13 -0.97482 0.00000 0.00119 0.00036 0.00155 -0.97327 D14 -1.94728 0.00000 0.00109 0.00038 0.00147 -1.94581 D15 1.13393 0.00000 0.00117 0.00027 0.00144 1.13537 D16 0.42322 0.00000 0.00014 0.00043 0.00057 0.42379 D17 2.46921 0.00000 0.00016 0.00044 0.00059 2.46980 D18 -1.70053 0.00000 0.00013 0.00047 0.00060 -1.69993 D19 2.56067 0.00000 0.00014 0.00042 0.00056 2.56122 D20 -1.67653 0.00000 0.00016 0.00042 0.00058 -1.67595 D21 0.43691 0.00000 0.00014 0.00045 0.00059 0.43750 D22 -1.67858 0.00000 0.00016 0.00041 0.00058 -1.67801 D23 0.36740 0.00000 0.00019 0.00042 0.00060 0.36801 D24 2.48084 0.00000 0.00016 0.00045 0.00062 2.48146 D25 0.88375 0.00000 0.00044 0.00020 0.00064 0.88439 D26 -1.14704 0.00000 0.00042 0.00016 0.00058 -1.14646 D27 3.00512 0.00000 0.00046 0.00015 0.00061 3.00573 D28 -1.23940 0.00000 0.00048 0.00023 0.00071 -1.23870 D29 3.01299 0.00000 0.00045 0.00020 0.00065 3.01364 D30 0.88196 0.00000 0.00049 0.00019 0.00068 0.88264 D31 3.00064 0.00000 0.00045 0.00023 0.00068 3.00132 D32 0.96985 0.00000 0.00042 0.00020 0.00062 0.97047 D33 -1.16118 0.00000 0.00046 0.00019 0.00065 -1.16053 D34 1.55411 0.00000 -0.00007 -0.00122 -0.00129 1.55282 D35 -0.49367 0.00000 -0.00004 -0.00116 -0.00121 -0.49487 D36 -2.61535 -0.00001 -0.00007 -0.00126 -0.00133 -2.61668 D37 -2.61551 0.00000 -0.00004 -0.00128 -0.00132 -2.61683 D38 1.61990 0.00000 -0.00002 -0.00122 -0.00124 1.61866 D39 -0.50178 -0.00001 -0.00005 -0.00131 -0.00136 -0.50314 D40 -0.57763 0.00000 -0.00001 -0.00125 -0.00126 -0.57889 D41 -2.62540 0.00000 0.00001 -0.00119 -0.00118 -2.62658 D42 1.53610 0.00000 -0.00002 -0.00128 -0.00130 1.53480 D43 -2.74595 0.00001 0.00006 -0.00007 -0.00001 -2.74596 D44 -0.70765 0.00000 0.00006 -0.00022 -0.00016 -0.70781 D45 1.42327 0.00001 0.00009 -0.00008 0.00002 1.42329 D46 -0.63195 0.00001 0.00004 -0.00010 -0.00006 -0.63201 D47 1.40635 0.00000 0.00003 -0.00025 -0.00022 1.40614 D48 -2.74591 0.00000 0.00007 -0.00011 -0.00004 -2.74595 D49 1.40607 0.00000 0.00004 -0.00014 -0.00010 1.40597 D50 -2.83881 -0.00001 0.00004 -0.00029 -0.00025 -2.83907 D51 -0.70789 0.00000 0.00007 -0.00015 -0.00008 -0.70797 D52 -0.50998 0.00000 0.00126 0.00123 0.00249 -0.50749 D53 1.52790 0.00001 0.00128 0.00124 0.00253 1.53042 D54 -2.62346 0.00001 0.00122 0.00125 0.00246 -2.62100 D55 -2.62370 0.00000 0.00129 0.00123 0.00252 -2.62118 D56 -0.58582 0.00000 0.00132 0.00124 0.00256 -0.58326 D57 1.54600 0.00000 0.00125 0.00124 0.00249 1.54850 D58 1.61169 0.00000 0.00129 0.00129 0.00258 1.61427 D59 -2.63362 0.00000 0.00132 0.00130 0.00262 -2.63100 D60 -0.50179 0.00001 0.00125 0.00130 0.00255 -0.49924 D61 -1.16042 0.00000 0.00018 0.00001 0.00019 -1.16023 D62 0.88288 0.00000 0.00015 -0.00001 0.00014 0.88302 D63 3.00594 0.00000 0.00019 -0.00004 0.00015 3.00608 D64 3.00174 0.00000 0.00007 -0.00005 0.00001 3.00176 D65 -1.23815 -0.00001 0.00004 -0.00008 -0.00004 -1.23818 D66 0.88491 -0.00001 0.00008 -0.00011 -0.00003 0.88488 D67 0.97065 0.00000 0.00014 0.00000 0.00014 0.97078 D68 3.01394 0.00000 0.00011 -0.00003 0.00008 3.01403 D69 -1.14618 0.00000 0.00015 -0.00006 0.00009 -1.14609 D70 0.44099 0.00000 -0.00085 -0.00070 -0.00155 0.43944 D71 2.48492 0.00000 -0.00080 -0.00070 -0.00150 2.48341 D72 -1.69638 0.00000 -0.00079 -0.00072 -0.00151 -1.69789 D73 -1.67240 0.00000 -0.00080 -0.00079 -0.00159 -1.67399 D74 0.37153 0.00000 -0.00075 -0.00079 -0.00154 0.36999 D75 2.47342 -0.00001 -0.00074 -0.00080 -0.00155 2.47187 D76 2.56470 0.00000 -0.00081 -0.00073 -0.00154 2.56316 D77 -1.67455 0.00000 -0.00076 -0.00073 -0.00150 -1.67605 D78 0.42734 0.00000 -0.00075 -0.00075 -0.00150 0.42583 D79 3.08943 0.00001 -0.00061 -0.00011 -0.00072 3.08870 D80 -1.16936 0.00000 -0.00060 -0.00016 -0.00076 -1.17012 D81 0.96867 0.00000 -0.00063 -0.00014 -0.00077 0.96789 D82 0.94602 0.00000 -0.00060 -0.00016 -0.00076 0.94526 D83 2.97041 0.00000 -0.00059 -0.00021 -0.00080 2.96962 D84 -1.17474 0.00000 -0.00062 -0.00019 -0.00081 -1.17555 D85 -1.07836 0.00000 -0.00061 -0.00012 -0.00073 -1.07909 D86 0.94604 0.00000 -0.00059 -0.00017 -0.00076 0.94528 D87 3.08407 0.00000 -0.00063 -0.00015 -0.00078 3.08329 D88 1.13666 0.00001 0.00009 -0.00049 -0.00041 1.13625 D89 -1.94416 0.00001 0.00002 -0.00050 -0.00048 -1.94463 D90 -0.97185 0.00000 0.00005 -0.00048 -0.00043 -0.97228 D91 2.23052 0.00000 -0.00001 -0.00049 -0.00051 2.23002 D92 -3.02129 0.00000 0.00005 -0.00050 -0.00045 -3.02174 D93 0.18108 0.00000 -0.00001 -0.00051 -0.00052 0.18056 D94 -3.00848 0.00000 -0.00011 -0.00004 -0.00015 -3.00863 D95 0.08039 0.00000 -0.00005 -0.00003 -0.00008 0.08031 D96 0.07312 0.00000 -0.00005 -0.00003 -0.00008 0.07304 D97 -3.12120 0.00000 0.00000 -0.00002 -0.00001 -3.12121 D98 3.02026 -0.00001 0.00013 0.00001 0.00014 3.02040 D99 -0.08113 0.00000 0.00008 -0.00003 0.00005 -0.08108 D100 -0.06130 0.00000 0.00007 0.00000 0.00007 -0.06123 D101 3.12049 0.00000 0.00002 -0.00005 -0.00002 3.12047 D102 -0.01182 0.00000 -0.00004 0.00004 0.00000 -0.01182 D103 3.08998 0.00000 0.00008 -0.00009 -0.00001 3.08997 D104 -3.10067 0.00000 -0.00010 0.00003 -0.00007 -3.10074 D105 0.00113 0.00000 0.00002 -0.00010 -0.00008 0.00106 D106 -0.01184 0.00000 0.00001 0.00001 0.00002 -0.01182 D107 -3.10064 0.00000 -0.00003 0.00001 -0.00002 -3.10066 D108 3.08968 0.00000 0.00006 0.00006 0.00011 3.08979 D109 0.00087 0.00000 0.00001 0.00006 0.00007 0.00095 D110 3.02064 0.00000 0.00020 -0.00014 0.00006 3.02070 D111 -0.06132 0.00000 0.00012 -0.00003 0.00010 -0.06122 D112 -0.08103 0.00000 0.00007 0.00000 0.00007 -0.08096 D113 3.12019 0.00000 0.00000 0.00011 0.00010 3.12030 D114 -3.00886 0.00000 -0.00018 0.00011 -0.00007 -3.00893 D115 0.07313 0.00000 -0.00011 0.00000 -0.00011 0.07303 D116 0.07997 0.00000 -0.00014 0.00011 -0.00003 0.07994 D117 -3.12122 0.00000 -0.00006 0.00000 -0.00006 -3.12128 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006034 0.001800 NO RMS Displacement 0.001291 0.001200 NO Predicted change in Energy=-8.075036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu May 7 12:37:28 2009, MaxMem= 157286400 cpu: 0.1 (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 -0.403524 1.543581 1.746727 2 1 0 -0.489166 0.472192 1.417870 3 1 0 -1.375978 1.813472 2.243209 4 6 0 -0.233228 2.423230 0.515270 5 1 0 -0.329871 3.499354 0.818461 6 1 0 -1.081219 2.198757 -0.185125 7 6 0 1.082511 2.214138 -0.213378 8 1 0 1.474639 1.186323 0.009322 9 1 0 0.909575 2.270433 -1.320157 10 6 0 2.118323 3.248544 0.180195 11 1 0 2.177880 3.288121 1.302590 12 1 0 1.783523 4.262305 -0.164210 13 6 0 3.493088 2.952954 -0.387294 14 1 0 3.588322 3.428796 -1.398320 15 1 0 3.623166 1.848068 -0.531856 16 6 0 4.595407 3.472980 0.519474 17 1 0 5.531590 3.619717 -0.080259 18 1 0 4.301811 4.479072 0.919707 19 6 0 4.874854 2.516167 1.662191 20 1 0 3.936086 1.950125 1.913590 21 1 0 5.634736 1.758293 1.335722 22 6 0 5.366581 3.217863 2.912625 23 1 0 6.376199 3.662833 2.710946 24 1 0 4.674860 4.065084 3.164562 25 6 0 5.458829 2.270334 4.095610 26 1 0 5.594970 1.219073 3.727396 27 1 0 6.366214 2.528651 4.703799 28 6 0 4.250464 2.319223 5.021285 29 1 0 4.390161 1.547410 5.827357 30 1 0 4.222481 3.321957 5.528300 31 6 0 2.980569 2.072426 4.315274 32 6 0 2.726537 0.823689 3.728218 33 6 0 2.042813 3.103623 4.159024 34 6 0 1.600567 0.636726 2.927288 35 1 0 3.430063 0.019967 3.857553 36 6 0 0.909580 2.912283 3.369453 37 1 0 2.214834 4.060599 4.619881 38 6 0 0.701337 1.691104 2.710808 39 1 0 1.442645 -0.311775 2.444391 40 1 0 0.215515 3.721692 3.225286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.124723 1.807388 0.000000 4 C 1.522915 2.164888 2.159503 0.000000 5 H 2.166138 3.090045 2.442630 1.122189 0.000000 6 H 2.149553 2.429227 2.476314 1.122511 1.806450 7 C 2.549502 2.857537 3.498502 1.518491 2.170551 8 H 2.583352 2.520024 3.675538 2.168578 3.043201 9 H 3.414429 3.561873 4.257951 2.167519 2.760464 10 C 3.423542 4.004869 4.304137 2.514600 2.542429 11 H 3.147114 3.880191 3.960967 2.679804 2.562775 12 H 3.978231 4.693938 4.666358 2.812681 2.452381 13 C 4.660898 5.027041 5.650289 3.870486 4.045666 14 H 5.420350 5.770472 6.365083 4.390585 4.502369 15 H 4.636689 4.754549 5.717833 4.037209 4.491837 16 C 5.497094 5.971995 6.432936 4.941427 4.934415 17 H 6.547809 6.957069 7.508363 5.917716 5.931181 18 H 5.607249 6.265517 6.410488 4.995661 4.735248 19 C 5.367899 5.745454 6.316982 5.236083 5.363553 20 H 4.361804 4.691788 5.324034 4.422929 4.668812 21 H 6.056039 6.258033 7.069419 5.962237 6.235013 22 C 6.120184 6.637980 6.919721 6.143013 6.075716 23 H 7.168374 7.680200 7.983430 7.074046 6.969906 24 H 5.844504 6.528934 6.521602 5.814100 5.556220 25 C 6.357090 6.766258 7.096104 6.726196 6.764558 26 H 6.325368 6.550454 7.151939 6.762812 6.983217 27 H 7.452784 7.875442 8.155214 7.817130 7.802286 28 C 5.743165 6.233796 6.295263 6.357552 6.327393 29 H 6.295313 6.663895 6.794502 7.096551 7.153867 30 H 6.234006 6.871420 6.664089 6.766943 6.552706 31 C 4.281260 4.795284 4.831149 4.989146 5.022234 32 C 3.773835 3.975173 4.473874 4.652072 4.996749 33 C 3.773258 4.566100 4.125890 4.349740 4.116503 34 C 2.496495 2.583098 3.272998 3.517417 4.045785 35 H 4.633936 4.638632 5.377805 5.510555 5.956451 36 C 2.496162 3.423333 2.774812 3.113124 2.896282 37 H 4.631003 5.517350 4.857168 5.051912 4.608830 38 C 1.473747 2.138862 2.132805 2.495957 2.813207 39 H 2.708767 2.323842 3.535786 3.743034 4.506680 40 H 2.704351 3.784518 2.671820 3.038348 2.477839 6 7 8 9 10 6 H 0.000000 7 C 2.163969 0.000000 8 H 2.755946 1.122391 0.000000 9 H 2.292749 1.121622 1.806130 0.000000 10 C 3.387120 1.515850 2.167091 2.160747 0.000000 11 H 3.744561 2.156718 2.566057 3.085951 1.124671 12 H 3.530640 2.165369 3.096319 2.463241 1.121792 13 C 4.640471 2.527247 2.711536 2.830302 1.516376 14 H 4.978901 3.026313 3.387889 2.919520 2.164508 15 H 4.730163 2.586573 2.312347 2.857164 2.175523 16 C 5.860392 3.802919 3.902339 4.291354 2.510264 17 H 6.764567 4.667727 4.731626 4.972015 3.443254 18 H 5.949580 4.096059 4.434399 4.626266 2.613177 19 C 6.244048 4.241562 4.007733 4.967718 3.214211 20 H 5.444242 3.568835 3.204427 4.440663 2.827510 21 H 6.900075 4.830140 4.403737 5.444550 3.990144 22 C 7.225563 5.397464 5.263415 6.219242 4.244796 23 H 8.132886 6.218804 6.120226 6.933437 4.970497 24 H 6.916360 5.267016 5.337062 6.124611 4.013611 25 C 7.816779 6.141880 5.809183 7.072923 5.238927 26 H 7.799942 6.073067 5.549980 6.966784 5.365488 27 H 8.914857 7.224615 6.911401 8.132013 6.247065 28 C 7.453057 6.119531 5.840243 7.167831 5.370830 29 H 8.155377 6.919216 6.517682 7.982743 6.320248 30 H 7.876169 6.637284 6.524622 7.680001 5.747617 31 C 6.063634 4.912371 4.646959 6.007187 4.384700 32 C 5.630637 4.491364 3.940678 5.557024 4.340313 33 C 5.426784 4.564128 4.606397 5.656842 3.982184 34 C 4.395342 3.552519 2.971942 4.602961 3.825726 35 H 6.437548 5.186315 4.471348 6.182729 5.066294 36 C 4.136112 3.654311 3.819517 4.733330 3.427171 37 H 6.117067 5.296410 5.483303 6.339752 4.514373 38 C 3.438261 2.994949 2.854965 4.077703 3.292032 39 H 4.425721 3.684246 2.859175 4.596062 4.273055 40 H 3.953701 3.853415 4.284380 4.821714 3.621758 11 12 13 14 15 11 H 0.000000 12 H 1.804455 0.000000 13 C 2.167446 2.164897 0.000000 14 H 3.050255 2.339886 1.121458 0.000000 15 H 2.743683 3.057448 1.121869 1.802962 0.000000 16 C 2.547917 2.999525 1.519133 2.166589 2.165846 17 H 3.642746 3.803679 2.166641 2.355849 2.642870 18 H 2.464963 2.750207 2.165946 2.642990 3.080548 19 C 2.828232 3.992627 2.510070 3.443078 2.612838 20 H 2.292344 3.781132 2.548721 3.643646 2.467497 21 H 3.780387 4.832361 2.997108 3.801759 2.746329 22 C 3.572809 4.836950 3.803895 4.668077 4.096375 23 H 4.444070 5.451473 4.291311 4.971227 4.624752 24 H 3.210222 4.413554 3.905010 4.733427 4.436748 25 C 4.427355 5.968408 4.942321 5.918116 4.996140 26 H 4.673023 6.239631 4.935071 5.931482 4.735491 27 H 5.448592 6.906818 5.861239 6.764821 5.949755 28 C 4.366126 6.062238 5.497996 6.548352 5.608285 29 H 5.328956 7.075598 6.434452 7.509525 6.412352 30 H 4.694482 6.263980 5.971803 6.956410 6.265542 31 C 3.346414 5.127794 4.811668 5.903749 4.894684 32 C 3.501160 5.278670 4.696681 5.814692 4.472307 33 C 2.865571 4.483317 4.774412 5.777405 5.106690 34 C 3.162724 4.768192 4.464638 5.518850 4.186159 35 H 4.333200 6.073146 5.159953 6.266527 4.758797 36 C 2.453927 3.882411 4.559531 5.493096 4.869940 37 H 3.406245 4.807728 5.285132 6.205190 5.780924 38 C 2.591085 4.005987 4.357107 5.314056 4.367676 39 H 3.847536 5.276667 4.783431 5.776004 4.275236 40 H 2.781298 3.773539 4.938034 5.730563 5.407279 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121876 1.802992 0.000000 19 C 1.516372 2.164546 2.175466 0.000000 20 H 2.167337 3.051001 2.741738 1.124674 0.000000 21 H 2.164859 2.341056 3.058168 1.121773 1.804479 22 C 2.527244 3.024247 2.587683 1.515835 2.156745 23 H 2.830161 2.916514 2.859697 2.160733 3.085984 24 H 2.711714 3.385440 2.312991 2.167086 2.565886 25 C 3.870479 4.389080 4.037768 2.514555 2.680017 26 H 4.045984 4.501705 4.492546 2.542851 2.564415 27 H 4.640699 4.977373 4.731305 3.387578 3.745061 28 C 4.660090 5.418332 4.635787 3.422303 3.145287 29 H 5.650094 6.363745 5.717295 4.303722 3.960547 30 H 5.024959 5.767006 4.752297 4.002709 3.876863 31 C 4.356300 5.312488 4.366634 3.289996 2.587674 32 C 4.561519 5.494597 4.871451 3.427567 2.454535 33 C 4.460771 5.514475 4.181877 3.820960 3.155473 34 C 4.776082 5.778972 5.107906 3.981673 2.864829 35 H 4.942074 5.734194 5.410591 3.624645 2.785778 36 C 4.692769 5.810676 4.468032 4.335326 3.493569 37 H 4.777631 5.769451 4.268708 4.267189 3.839377 38 C 4.810489 5.902623 4.893283 4.381618 3.341594 39 H 5.288628 6.208862 5.783744 4.515435 3.408107 40 H 5.154293 6.260806 4.752592 5.060237 4.324540 21 22 23 24 25 21 H 0.000000 22 C 2.165381 0.000000 23 H 2.463388 1.121606 0.000000 24 H 3.096337 1.122379 1.806135 0.000000 25 C 2.812492 1.518478 2.167468 2.168545 0.000000 26 H 2.452029 2.170525 2.759611 3.043545 1.122170 27 H 3.531636 2.163928 2.293018 2.755096 1.122484 28 C 3.976710 2.549455 3.414923 2.583711 1.522960 29 H 4.665642 3.498496 4.258095 3.675624 2.159540 30 H 4.692250 2.856844 3.562608 2.518757 2.164963 31 C 4.002626 2.995414 4.078427 2.857525 2.495835 32 C 3.880096 3.656104 4.734512 3.823652 3.113386 33 C 4.762652 3.551619 4.603028 2.973387 3.516753 34 C 4.479454 4.565670 5.657807 4.610988 4.349693 35 H 3.773856 3.856103 4.823370 4.288674 3.039196 36 C 5.272082 4.490761 5.557057 3.943129 4.651351 37 H 5.270867 3.682178 4.595563 2.858269 3.742113 38 C 5.121895 4.912864 6.007643 4.650867 4.988679 39 H 4.804993 5.298572 6.341018 5.488421 5.052083 40 H 6.065752 5.185083 6.182397 4.472960 5.509650 26 27 28 29 30 26 H 0.000000 27 H 1.806426 0.000000 28 C 2.166143 2.149665 0.000000 29 H 2.443196 2.475884 1.124705 0.000000 30 H 3.090162 2.429965 1.123976 1.807365 0.000000 31 C 2.812278 3.438269 1.473769 2.132835 2.138950 32 C 2.895554 4.135928 2.496196 2.774490 3.423373 33 C 4.044212 4.395358 2.496497 3.273404 2.583319 34 C 4.115161 5.426487 3.773270 4.125721 4.566197 35 H 2.478229 3.953557 2.704423 2.671141 3.784502 36 C 4.994794 5.630499 3.773828 4.474217 3.975395 37 H 4.505122 4.425818 2.708746 3.536405 2.324105 38 C 5.020350 6.063360 4.281255 4.831247 4.795456 39 H 4.607754 6.116738 4.631023 4.856838 5.517426 40 H 5.954306 6.437426 4.633934 5.378284 4.638905 31 32 33 34 35 31 C 0.000000 32 C 1.403036 0.000000 33 C 1.402557 2.418919 0.000000 34 C 2.427373 1.394365 2.792550 0.000000 35 H 2.150381 1.075939 3.394743 2.143091 0.000000 36 C 2.426712 2.791464 1.394364 2.418911 3.867372 37 H 2.152201 3.396246 1.076004 3.868475 4.287730 38 C 2.813293 2.426720 2.427365 1.402566 3.399069 39 H 3.398503 2.141465 3.868477 1.076003 2.461079 40 H 3.399070 3.867376 2.143104 3.394729 4.943263 36 37 38 39 40 36 C 0.000000 37 H 2.141469 0.000000 38 C 1.403017 3.398491 0.000000 39 H 3.396240 4.944359 2.152217 0.000000 40 H 1.075943 2.461104 2.150348 4.287715 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): 0.7059889 0.4777205 0.3307330 Leave Link 202 at Thu May 7 12:37:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Leave Link 120 at Thu May 7 12:37:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 556.350803897 ECS= 6.590154735 EG= 0.701880033 EHC= 0.000000000 EAt= -81.089846930 AtH= 6.350004579 EPDDG= 0.000000000 ECC= 563.642838665 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 651.0826901737 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:37:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 88 RedAO= F NBF= 88 NBsUse= 88 1.00D-04 NBFU= 88 Leave Link 302 at Thu May 7 12:37:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:37:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:37:29 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157192420 LenX= 157192420 LenY= 157184235 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=-0.498713708376499E-01 DIIS: error= 1.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin=-0.498713708376499E-01 IErMin= 1 ErrMin= 1.98D-04 ErrMax= 1.98D-04 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.68D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.92D-05 MaxDP=4.20D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E=-0.498779084581429E-01 Delta-E= -0.000006537620 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin=-0.498779084581429E-01 IErMin= 2 ErrMin= 8.59D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 1.68D-06 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= 0.349 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=3.12D-04 DE=-6.54D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E=-0.498795334472106E-01 Delta-E= -0.000001624989 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin=-0.498795334472106E-01 IErMin= 3 ErrMin= 7.74D-06 ErrMax= 7.74D-06 EMaxC= 1.00D-01 BMatC= 5.81D-09 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D+00-0.619D+00 0.141D+01 Coeff: 0.210D+00-0.619D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.81D-05 DE=-1.62D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E=-0.498795692542444E-01 Delta-E= -0.000000035807 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin=-0.498795692542444E-01 IErMin= 4 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 5.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-01 0.232D+00-0.608D+00 0.145D+01 Coeff: -0.774D-01 0.232D+00-0.608D+00 0.145D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.06D-07 MaxDP=6.54D-06 DE=-3.58D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E=-0.498795704586428E-01 Delta-E= -0.000000001204 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin=-0.498795704586428E-01 IErMin= 5 ErrMin= 2.94D-07 ErrMax= 2.94D-07 EMaxC= 1.00D-01 BMatC= 9.88D-12 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.577D-01 0.156D+00-0.532D+00 0.141D+01 Coeff: 0.192D-01-0.577D-01 0.156D+00-0.532D+00 0.141D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.62D-06 DE=-1.20D-09 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E=-0.498795705193515E-01 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin=-0.498795705193515E-01 IErMin= 6 ErrMin= 4.84D-08 ErrMax= 4.84D-08 EMaxC= 1.00D-01 BMatC= 3.28D-13 BMatP= 9.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.522D-02 0.157D-01-0.421D-01 0.152D+00-0.509D+00 0.139D+01 Coeff: -0.522D-02 0.157D-01-0.421D-01 0.152D+00-0.509D+00 0.139D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=3.67D-07 DE=-6.07D-11 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E=-0.498795705220800E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin=-0.498795705220800E-01 IErMin= 7 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 3.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.543D-02 0.146D-01-0.528D-01 0.186D+00-0.640D+00 Coeff-Com: 0.150D+01 Coeff: 0.181D-02-0.543D-02 0.146D-01-0.528D-01 0.186D+00-0.640D+00 Coeff: 0.150D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.77D-07 DE=-2.73D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E=-0.498795705228758E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.08D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin=-0.498795705228758E-01 IErMin= 8 ErrMin= 1.08D-08 ErrMax= 1.08D-08 EMaxC= 1.00D-01 BMatC= 7.00D-15 BMatP= 2.80D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-03 0.195D-02-0.528D-02 0.188D-01-0.663D-01 0.267D+00 Coeff-Com: -0.107D+01 0.186D+01 Coeff: -0.649D-03 0.195D-02-0.528D-02 0.188D-01-0.663D-01 0.267D+00 Coeff: -0.107D+01 0.186D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.90D-09 MaxDP=1.37D-07 DE=-7.96D-13 OVMax= 0.00D+00 Cycle 9 Pass 2 IDiag 1: RMSDP=7.90D-09 MaxDP=1.37D-07 DE=-7.96D-13 OVMax= 0.00D+00 SCF Done: E(RAM1) = -0.498795705229E-01 A.U. after 9 cycles Convg = 0.7904D-08 -V/T = 0.9997 KE=-1.436706710585D+02 PE=-1.099100200539D+03 EE= 5.916383018534D+02 Leave Link 502 at Thu May 7 12:37:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:37:29 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:37:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:37:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 2.21354006D-02 1.32334581D-02-3.47018552D-02 Cartesian Forces: Max 0.016900812 RMS 0.005204187 Leave Link 716 at Thu May 7 12:37:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Leave Link 120 at Thu May 7 12:37:30 2009, MaxMem= 157286400 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 203.1993510231 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 40 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu May 7 12:37:30 2009, MaxMem= 157286400 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 5.420D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Thu May 7 12:37:30 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:37:30 2009, MaxMem= 157286400 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= -231.084689339904 Leave Link 401 at Thu May 7 12:37:31 2009, MaxMem= 157286400 cpu: 0.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94025 LenMCI= 51962. Leave Link 405 at Thu May 7 12:37:34 2009, MaxMem= 157286400 cpu: 3.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l510.exe) 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: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 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. 2ND ORD PT ENERGY CV -0.000001 CU 0.000000 UV 0.000000 TOTAL -230.774790 ITN= 1 MaxIt= 64 E= -230.7747883790 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7747900461 DE=-1.67D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7747902759 DE=-2.30D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7747903247 DE=-4.88D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7747903373 DE=-1.26D-08 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7747903409 DE=-3.63D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7747903420 ( 1) 0.9384202 ( 3)-0.1533085 ( 69)-0.1483598 ( 28) 0.1385298 ( 24)-0.1158086 ( 21)-0.1115828 ( 64)-0.1112829 ( 101)-0.0420349 ( 29)-0.0415824 ( 60)-0.0390862 ( 110) 0.0336812 ( 31)-0.0335467 ( 11)-0.0332329 ( 26) 0.0331953 ( 40)-0.0329019 ( 14)-0.0328253 ( 78)-0.0318228 ( 105) 0.0262825 ( 154)-0.0258343 ( 98) 0.0142919 ( 171) 0.0141565 ( 57)-0.0135039 ( 74)-0.0133225 ( 150)-0.0123492 ( 32) 0.0110971 ( 112) 0.0108967 ( 93)-0.0108925 ( 126) 0.0107205 ( 157) 0.0103252 ( 116) 0.0101398 ( 153) 0.0097883 ( 135) 0.0092867 ( 158) 0.0089425 ( 114) 0.0075227 ( 67) 0.0074768 ( 55) 0.0072397 ( 66)-0.0071609 ( 146) 0.0071081 ( 122)-0.0069754 ( 84)-0.0062241 ( 51) 0.0061823 ( 61)-0.0057631 ( 139)-0.0057419 ( 175)-0.0048582 ( 108) 0.0042212 ( 119) 0.0038981 ( 133) 0.0018027 ( 162) 0.0017855 ( 70) 0.0012484 ( 113) 0.0012324 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195886D+01 2 0.100810D-06 0.189843D+01 3 -0.345406D-08 0.120256D-08 0.189539D+01 4 0.431858D-07 -0.454205D-06 0.259417D-07 0.106005D+00 5 -0.129476D-07 -0.470789D-09 -0.372539D-07 0.498427D-08 0.384741D-01 6 -0.343359D-08 0.254712D-07 -0.570407D-06 0.159650D-08 0.126490D-06 6 6 0.102850D+00 MCSCF converged. Leave Link 510 at Thu May 7 12:37:53 2009, MaxMem= 157286400 cpu: 16.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:37:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) TWLDRV: FMTGEN WAS CALLED 432955 TIMES. Leave Link 702 at Thu May 7 12:37:57 2009, MaxMem= 157286400 cpu: 2.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 876504 KCalc= 0 KAssym= 608355 1 0 177792 411984 46266 765 2 0 72816 266712 46788 1020 3 0 3084 18597 4881 135 4 0 99288 175674 30108 780 5 0 24156 59334 13236 390 6 0 9288 17820 3810 135 Leave Link 703 at Thu May 7 12:38:05 2009, MaxMem= 157286400 cpu: 8.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.39556348D-02 2.04233329D-02-5.31203553D-02 Cartesian Forces: Max 0.012904563 RMS 0.002608550 Leave Link 716 at Thu May 7 12:38:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l120.exe) SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Leave Link 120 at Thu May 7 12:38:05 2009, MaxMem= 157286400 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= 85.925495693 ECS= 2.332606612 EG= 0.202961162 EHC= 0.000000000 EAt= -29.152259586 AtH= 2.132162249 EPDDG= 0.000000000 ECC= 88.461063467 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 119.7454853016 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Thu May 7 12:38:05 2009, MaxMem= 157286400 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Leave Link 302 at Thu May 7 12:38:06 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu May 7 12:38:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Thu May 7 12:38:06 2009, MaxMem= 157286400 cpu: 0.3 (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= 157286400 MDV= 157221555 LenX= 157221555 LenY= 157220214 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= 0.392203063596668E-01 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.392203063596668E-01 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 EMaxC= 1.00D-01 BMatC= 4.38D-07 BMatP= 4.38D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.89D-05 MaxDP=2.27D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392183347210988E-01 Delta-E= -0.000001971639 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392183347210988E-01 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.49D-05 EMaxC= 1.00D-01 BMatC= 9.38D-08 BMatP= 4.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.769D+00 0.177D+01 Coeff: -0.769D+00 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.29D-05 MaxDP=1.95D-04 DE=-1.97D-06 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.392177231668001E-01 Delta-E= -0.000000611554 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.392177231668001E-01 IErMin= 3 ErrMin= 4.78D-06 ErrMax= 4.78D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 9.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+00-0.709D+00 0.144D+01 Coeff: 0.271D+00-0.709D+00 0.144D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.39D-06 MaxDP=2.87D-05 DE=-6.12D-07 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 3: E= 0.392177112580754E-01 Delta-E= -0.000000011909 Rises=F Damp=F DIIS: error= 7.47D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.392177112580754E-01 IErMin= 4 ErrMin= 7.47D-07 ErrMax= 7.47D-07 EMaxC= 1.00D-01 BMatC= 4.50D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D+00 0.306D+00-0.675D+00 0.149D+01 Coeff: -0.116D+00 0.306D+00-0.675D+00 0.149D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=7.95D-07 MaxDP=3.03D-06 DE=-1.19D-08 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 3: E= 0.392177110190630E-01 Delta-E= -0.000000000239 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.392177110190630E-01 IErMin= 5 ErrMin= 1.40D-07 ErrMax= 1.40D-07 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 4.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.372D-01-0.982D-01 0.218D+00-0.549D+00 0.139D+01 Coeff: 0.372D-01-0.982D-01 0.218D+00-0.549D+00 0.139D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=9.42D-07 DE=-2.39D-10 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 3: E= 0.392177110096554E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.392177110096554E-01 IErMin= 6 ErrMin= 4.47D-08 ErrMax= 4.47D-08 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-01 0.424D-01-0.940D-01 0.241D+00-0.743D+00 0.157D+01 Coeff: -0.161D-01 0.424D-01-0.940D-01 0.241D+00-0.743D+00 0.157D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=5.92D-08 MaxDP=3.88D-07 DE=-9.41D-12 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 3: E= 0.392177110085044E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.79D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.392177110085044E-01 IErMin= 7 ErrMin= 1.79D-08 ErrMax= 1.79D-08 EMaxC= 1.00D-01 BMatC= 1.69D-14 BMatP= 1.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-02-0.207D-01 0.459D-01-0.118D+00 0.389D+00-0.107D+01 Coeff-Com: 0.177D+01 Coeff: 0.784D-02-0.207D-01 0.459D-01-0.118D+00 0.389D+00-0.107D+01 Coeff: 0.177D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=2.09D-07 DE=-1.15D-12 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 3: E= 0.392177110084191E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.12D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.392177110084191E-01 IErMin= 8 ErrMin= 8.12D-09 ErrMax= 8.12D-09 EMaxC= 1.00D-01 BMatC= 3.06D-15 BMatP= 1.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.342D-02-0.762D-02 0.196D-01-0.736D-01 0.295D+00 Coeff-Com: -0.102D+01 0.178D+01 Coeff: -0.129D-02 0.342D-02-0.762D-02 0.196D-01-0.736D-01 0.295D+00 Coeff: -0.102D+01 0.178D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=1.15D-07 DE=-8.53D-14 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 3: E= 0.392177110083196E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.66D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.392177110083196E-01 IErMin= 9 ErrMin= 1.66D-09 ErrMax= 1.66D-09 EMaxC= 1.00D-01 BMatC= 2.34D-16 BMatP= 3.06D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-03 0.884D-03-0.198D-02 0.505D-02-0.138D-01 0.844D-02 Coeff-Com: 0.183D+00-0.696D+00 0.151D+01 Coeff: -0.333D-03 0.884D-03-0.198D-02 0.505D-02-0.138D-01 0.844D-02 Coeff: 0.183D+00-0.696D+00 0.151D+01 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=4.60D-09 MaxDP=2.92D-08 DE=-9.95D-14 OVMax= 0.00D+00 Cycle 10 Pass 2 IDiag 1: RMSDP=4.60D-09 MaxDP=2.92D-08 DE=-9.95D-14 OVMax= 0.00D+00 SCF Done: E(RAM1) = 0.392177110083E-01 A.U. after 10 cycles Convg = 0.4597D-08 -V/T = 1.0008 KE=-4.958736834683D+01 PE=-1.690008828255D+02 EE= 9.888198358175D+01 Leave Link 502 at Thu May 7 12:38:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Thu May 7 12:38:07 2009, MaxMem= 157286400 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu May 7 12:38:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Thu May 7 12:38:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 3.90789023D-02 2.34999744D-02-6.11085909D-02 Cartesian Forces: Max 0.027853398 RMS 0.007172535 Leave Link 716 at Thu May 7 12:38:07 2009, MaxMem= 157286400 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: 0.039217711008 ONIOM: gridpoint 2 method: high system: model energy: -230.774790342046 ONIOM: gridpoint 3 method: low system: real energy: -0.049879570523 ONIOM: extrapolated energy = -230.863887623578 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole = 1.70121331D-02 1.01568165D-02-2.67136196D-02 ONIOM: Dipole moment (Debye): X= 0.0432 Y= 0.0258 Z= -0.0679 Tot= 0.0845 ONIOM: Integrating ONIOM file 5 number 695 Leave Link 120 at Thu May 7 12:38:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole = 1.70121331D-02 1.01568165D-02-2.67136196D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002104 -0.000020051 0.000006746 2 1 -0.000002480 -0.000001426 -0.000000818 3 1 -0.000002594 -0.000002768 0.000003322 4 6 0.000001407 0.000012243 -0.000016655 5 1 -0.000002022 0.000000311 -0.000002353 6 1 -0.000000212 0.000011005 -0.000001803 7 6 -0.000007669 0.000004011 -0.000004888 8 1 0.000006318 -0.000004132 0.000000210 9 1 -0.000000257 -0.000003766 0.000002990 10 6 -0.000004596 -0.000001991 -0.000001145 11 1 -0.000002371 -0.000006478 0.000007879 12 1 -0.000000488 -0.000000355 -0.000002476 13 6 0.000003783 0.000012814 0.000013140 14 1 0.000004837 -0.000001763 -0.000009548 15 1 0.000001617 -0.000006759 -0.000005496 16 6 -0.000013876 -0.000021474 0.000017789 17 1 0.000006525 0.000005186 -0.000004564 18 1 0.000002839 0.000002210 -0.000004849 19 6 -0.000001263 0.000019569 -0.000008849 20 1 -0.000004816 -0.000001616 -0.000000073 21 1 0.000011291 -0.000005280 -0.000004166 22 6 0.000002977 -0.000011936 -0.000005476 23 1 0.000006345 0.000007520 0.000000522 24 1 -0.000005020 0.000011962 -0.000005047 25 6 -0.000014774 0.000005851 0.000002126 26 1 0.000005252 -0.000010060 -0.000003540 27 1 0.000009209 0.000000368 0.000008291 28 6 -0.000005312 -0.000000320 -0.000014922 29 1 -0.000000899 -0.000006746 0.000008258 30 1 -0.000001615 0.000003887 -0.000000304 31 6 0.000004905 -0.000011720 0.000011902 32 6 0.000000748 0.000006948 0.000002389 33 6 0.000005083 0.000005394 0.000000624 34 6 -0.000003677 -0.000001144 0.000001812 35 1 -0.000000784 -0.000001632 0.000001704 36 6 0.000000045 0.000001161 -0.000006438 37 1 0.000000280 0.000001235 -0.000000310 38 6 -0.000002237 0.000008907 0.000010805 39 1 -0.000000995 -0.000001080 0.000000602 40 1 0.000002392 0.000001916 0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021474 RMS 0.000006944 Leave Link 716 at Thu May 7 12:38:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027343 RMS 0.000004457 Search for a local minimum. Step number 39 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44567D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.40D-07 DEPred=-8.08D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.11D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00064 0.00136 0.00206 0.00268 0.00303 Eigenvalues --- 0.00484 0.00751 0.01134 0.01629 0.01704 Eigenvalues --- 0.01829 0.01900 0.01952 0.02083 0.02345 Eigenvalues --- 0.02388 0.02437 0.02677 0.03284 0.03562 Eigenvalues --- 0.03632 0.03839 0.03978 0.04256 0.04427 Eigenvalues --- 0.04488 0.04731 0.04774 0.04842 0.04894 Eigenvalues --- 0.04942 0.05030 0.05173 0.05469 0.05962 Eigenvalues --- 0.06280 0.06409 0.07193 0.08146 0.08267 Eigenvalues --- 0.08321 0.08376 0.08522 0.08745 0.08958 Eigenvalues --- 0.09022 0.09254 0.09552 0.09696 0.10231 Eigenvalues --- 0.12096 0.12179 0.12387 0.12429 0.12603 Eigenvalues --- 0.12868 0.13466 0.14155 0.15547 0.15966 Eigenvalues --- 0.16003 0.16055 0.16151 0.19919 0.20614 Eigenvalues --- 0.21042 0.21985 0.22678 0.22957 0.23266 Eigenvalues --- 0.24148 0.24290 0.24814 0.28032 0.28257 Eigenvalues --- 0.29428 0.30819 0.32194 0.34360 0.35744 Eigenvalues --- 0.36108 0.36420 0.36846 0.36955 0.37077 Eigenvalues --- 0.37105 0.37179 0.37214 0.37225 0.37230 Eigenvalues --- 0.37231 0.37233 0.37241 0.37253 0.37255 Eigenvalues --- 0.37300 0.37305 0.37377 0.37432 0.37789 Eigenvalues --- 0.38063 0.38324 0.39255 0.39564 0.41161 Eigenvalues --- 0.44335 0.45436 0.46717 0.47637 0.48787 Eigenvalues --- 0.50453 0.52309 0.54016 0.568451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.11891 -0.09121 -0.13314 0.05215 0.05329 Iteration 1 RMS(Cart)= 0.00024368 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.12403 0.00000 -0.00001 0.00000 -0.00001 2.12403 R2 2.12542 0.00000 0.00001 0.00000 0.00001 2.12543 R3 2.87789 0.00003 0.00001 0.00004 0.00005 2.87794 R4 2.78498 0.00001 0.00000 0.00002 0.00002 2.78500 R5 2.12063 0.00000 0.00001 0.00000 0.00001 2.12064 R6 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 R7 2.86953 0.00000 -0.00001 0.00001 0.00000 2.86953 R8 2.12101 0.00001 0.00000 0.00001 0.00001 2.12102 R9 2.11956 0.00000 -0.00001 0.00000 -0.00001 2.11955 R10 2.86454 0.00000 0.00001 -0.00001 0.00000 2.86454 R11 2.12532 0.00001 -0.00001 0.00002 0.00001 2.12533 R12 2.11988 0.00000 0.00001 0.00000 0.00001 2.11989 R13 2.86554 0.00001 -0.00001 0.00003 0.00002 2.86555 R14 2.11925 0.00001 0.00002 0.00001 0.00003 2.11928 R15 2.12003 0.00001 -0.00001 0.00001 0.00001 2.12003 R16 2.87074 0.00000 0.00000 0.00000 0.00000 2.87075 R17 2.11923 0.00001 0.00000 0.00002 0.00002 2.11925 R18 2.12004 0.00000 0.00001 0.00000 0.00001 2.12005 R19 2.86553 -0.00001 0.00000 -0.00002 -0.00002 2.86550 R20 2.12533 0.00000 0.00000 0.00001 0.00001 2.12534 R21 2.11984 0.00001 0.00001 0.00002 0.00002 2.11987 R22 2.86451 0.00000 -0.00002 0.00002 0.00000 2.86451 R23 2.11953 0.00001 0.00000 0.00001 0.00001 2.11954 R24 2.12099 0.00001 0.00002 0.00001 0.00003 2.12102 R25 2.86951 0.00002 -0.00002 0.00003 0.00002 2.86953 R26 2.12059 0.00001 0.00000 0.00002 0.00002 2.12061 R27 2.12119 0.00001 0.00001 0.00002 0.00003 2.12121 R28 2.87798 0.00000 0.00000 -0.00001 -0.00001 2.87797 R29 2.12539 0.00001 0.00001 0.00001 0.00002 2.12540 R30 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 R31 2.78502 -0.00001 0.00001 -0.00004 -0.00003 2.78499 R32 2.65135 0.00000 0.00001 -0.00001 -0.00001 2.65135 R33 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R34 2.63497 0.00000 0.00000 0.00000 0.00000 2.63497 R35 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R36 2.63497 0.00000 0.00001 0.00001 0.00001 2.63498 R37 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R38 2.65047 0.00000 0.00000 0.00000 0.00000 2.65047 R39 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R40 2.65132 0.00000 0.00000 0.00001 0.00000 2.65132 R41 2.03324 0.00000 0.00000 0.00000 0.00000 2.03324 A1 1.86712 0.00000 0.00000 -0.00001 -0.00001 1.86711 A2 1.89918 0.00000 0.00002 -0.00001 0.00001 1.89918 A3 1.92190 0.00000 0.00000 0.00001 0.00002 1.92192 A4 1.89128 0.00000 0.00000 0.00003 0.00002 1.89130 A5 1.91284 0.00000 -0.00001 0.00001 0.00000 1.91283 A6 1.96852 0.00000 0.00000 -0.00003 -0.00003 1.96849 A7 1.90265 0.00000 0.00000 -0.00001 -0.00001 1.90264 A8 1.88027 0.00001 0.00001 0.00005 0.00006 1.88034 A9 1.98818 0.00000 -0.00001 -0.00002 -0.00002 1.98816 A10 1.87055 0.00000 -0.00002 -0.00003 -0.00005 1.87050 A11 1.91379 0.00000 0.00002 -0.00001 0.00001 1.91380 A12 1.90459 0.00000 0.00000 0.00001 0.00001 1.90461 A13 1.91092 0.00001 -0.00001 0.00003 0.00002 1.91094 A14 1.91027 0.00000 0.00001 0.00000 0.00001 1.91028 A15 1.95361 -0.00001 0.00000 -0.00004 -0.00004 1.95357 A16 1.87090 0.00000 0.00000 -0.00001 0.00000 1.87090 A17 1.91203 0.00000 -0.00001 -0.00001 -0.00002 1.91200 A18 1.90425 0.00000 0.00001 0.00003 0.00004 1.90429 A19 1.89580 -0.00001 -0.00003 -0.00002 -0.00005 1.89575 A20 1.91031 0.00000 0.00000 -0.00001 -0.00002 1.91029 A21 1.97069 0.00001 0.00003 0.00004 0.00007 1.97076 A22 1.86544 0.00000 0.00002 0.00001 0.00003 1.86547 A23 1.90957 0.00000 -0.00002 -0.00002 -0.00004 1.90953 A24 1.90905 -0.00001 0.00000 -0.00001 -0.00001 1.90904 A25 1.90887 0.00000 0.00001 0.00002 0.00003 1.90890 A26 1.92338 0.00000 0.00002 -0.00001 0.00001 1.92339 A27 1.94738 0.00000 -0.00002 0.00000 -0.00002 1.94736 A28 1.86698 0.00000 -0.00003 -0.00002 -0.00006 1.86692 A29 1.90843 0.00000 0.00001 0.00000 0.00001 1.90844 A30 1.90701 0.00000 0.00002 0.00001 0.00002 1.90704 A31 1.90851 0.00000 0.00001 0.00000 0.00001 1.90851 A32 1.90714 0.00000 -0.00001 -0.00001 -0.00001 1.90713 A33 1.94716 0.00001 -0.00001 0.00004 0.00003 1.94719 A34 1.86702 0.00000 -0.00003 -0.00003 -0.00006 1.86696 A35 1.90893 0.00000 0.00000 -0.00001 0.00000 1.90893 A36 1.92330 0.00000 0.00004 0.00000 0.00004 1.92334 A37 1.90943 0.00000 0.00003 -0.00001 0.00002 1.90945 A38 1.90903 0.00000 -0.00002 0.00001 -0.00001 1.90902 A39 1.97070 0.00000 0.00004 -0.00002 0.00002 1.97072 A40 1.86549 0.00000 0.00000 0.00001 0.00002 1.86551 A41 1.89585 0.00000 -0.00003 -0.00001 -0.00004 1.89581 A42 1.91036 0.00000 -0.00002 0.00001 -0.00001 1.91035 A43 1.90427 0.00000 0.00002 0.00001 0.00003 1.90430 A44 1.91205 0.00000 0.00001 -0.00003 -0.00003 1.91202 A45 1.95358 0.00000 -0.00002 0.00002 0.00000 1.95358 A46 1.87094 0.00000 -0.00003 -0.00003 -0.00006 1.87088 A47 1.91023 0.00000 0.00001 0.00000 0.00001 1.91025 A48 1.91090 0.00000 0.00002 0.00002 0.00004 1.91094 A49 1.91379 0.00000 0.00002 0.00000 0.00002 1.91381 A50 1.90458 0.00000 0.00000 0.00002 0.00002 1.90460 A51 1.98809 0.00000 -0.00001 -0.00002 -0.00002 1.98807 A52 1.87057 0.00000 0.00000 -0.00002 -0.00002 1.87055 A53 1.90262 0.00000 0.00000 0.00001 0.00001 1.90263 A54 1.88039 0.00000 0.00000 0.00000 0.00000 1.88039 A55 1.89129 0.00000 -0.00001 0.00003 0.00002 1.89132 A56 1.89924 -0.00001 0.00000 -0.00001 -0.00001 1.89923 A57 1.96831 0.00001 0.00001 0.00000 0.00000 1.96831 A58 1.86712 0.00000 0.00000 0.00001 0.00001 1.86713 A59 1.91287 0.00000 0.00000 -0.00001 -0.00001 1.91287 A60 1.92201 0.00000 0.00000 -0.00002 -0.00002 1.92199 A61 2.10076 0.00001 0.00002 0.00000 0.00002 2.10078 A62 2.10175 -0.00001 -0.00002 0.00000 -0.00002 2.10174 A63 2.07910 0.00000 -0.00001 0.00000 0.00000 2.07910 A64 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A65 2.08997 0.00000 0.00000 0.00000 0.00001 2.08997 A66 2.09082 0.00000 -0.00001 0.00000 -0.00001 2.09081 A67 2.10085 0.00000 0.00000 0.00000 0.00000 2.10086 A68 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A69 2.08806 0.00000 0.00000 0.00000 0.00000 2.08806 A70 2.10085 0.00000 0.00000 0.00001 0.00001 2.10086 A71 2.08805 0.00000 0.00000 0.00000 0.00000 2.08805 A72 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 A73 2.10122 0.00000 0.00000 0.00000 0.00000 2.10122 A74 2.09083 0.00000 -0.00001 -0.00001 -0.00002 2.09082 A75 2.08993 0.00000 0.00000 0.00001 0.00002 2.08995 A76 2.10177 0.00000 0.00001 -0.00003 -0.00002 2.10175 A77 2.10076 0.00001 -0.00001 0.00003 0.00002 2.10078 A78 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07910 D1 2.96810 0.00000 -0.00002 0.00020 0.00018 2.96828 D2 0.94383 0.00000 0.00000 0.00021 0.00021 0.94405 D3 -1.17155 0.00000 0.00000 0.00017 0.00017 -1.17138 D4 0.94378 0.00000 -0.00002 0.00020 0.00018 0.94397 D5 -1.08048 0.00000 0.00000 0.00021 0.00021 -1.08027 D6 3.08732 0.00000 0.00000 0.00017 0.00016 3.08748 D7 -1.17711 0.00000 0.00000 0.00019 0.00019 -1.17692 D8 3.08181 0.00001 0.00002 0.00020 0.00022 3.08203 D9 0.96642 0.00000 0.00001 0.00016 0.00017 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0.00003 0.00014 -1.23856 D29 3.01364 0.00000 0.00011 0.00003 0.00013 3.01377 D30 0.88264 0.00000 0.00009 0.00002 0.00011 0.88274 D31 3.00132 0.00000 0.00011 0.00002 0.00013 3.00145 D32 0.97047 0.00000 0.00010 0.00003 0.00013 0.97059 D33 -1.16053 0.00000 0.00008 0.00002 0.00010 -1.16043 D34 1.55282 0.00000 -0.00018 -0.00022 -0.00040 1.55242 D35 -0.49487 0.00000 -0.00016 -0.00020 -0.00035 -0.49523 D36 -2.61668 0.00000 -0.00018 -0.00020 -0.00038 -2.61705 D37 -2.61683 0.00000 -0.00021 -0.00022 -0.00043 -2.61727 D38 1.61866 0.00000 -0.00019 -0.00020 -0.00039 1.61827 D39 -0.50314 0.00000 -0.00021 -0.00021 -0.00041 -0.50356 D40 -0.57889 0.00000 -0.00020 -0.00022 -0.00042 -0.57931 D41 -2.62658 0.00000 -0.00017 -0.00020 -0.00038 -2.62695 D42 1.53480 0.00000 -0.00019 -0.00021 -0.00040 1.53440 D43 -2.74596 0.00000 0.00000 0.00019 0.00019 -2.74577 D44 -0.70781 0.00000 -0.00004 0.00015 0.00011 -0.70770 D45 1.42329 0.00000 -0.00001 0.00017 0.00017 1.42346 D46 -0.63201 0.00000 0.00000 0.00022 0.00022 -0.63179 D47 1.40614 0.00000 -0.00004 0.00018 0.00015 1.40628 D48 -2.74595 0.00000 0.00000 0.00020 0.00020 -2.74575 D49 1.40597 0.00000 -0.00003 0.00020 0.00017 1.40614 D50 -2.83907 0.00000 -0.00006 0.00016 0.00010 -2.83897 D51 -0.70797 0.00000 -0.00003 0.00018 0.00015 -0.70782 D52 -0.50749 0.00000 0.00010 0.00029 0.00039 -0.50710 D53 1.53042 0.00000 0.00011 0.00031 0.00042 1.53084 D54 -2.62100 0.00000 0.00010 0.00032 0.00042 -2.62058 D55 -2.62118 0.00000 0.00010 0.00027 0.00036 -2.62082 D56 -0.58326 0.00000 0.00011 0.00029 0.00039 -0.58287 D57 1.54850 0.00000 0.00009 0.00030 0.00039 1.54889 D58 1.61427 0.00000 0.00011 0.00031 0.00042 1.61469 D59 -2.63100 0.00000 0.00012 0.00033 0.00045 -2.63055 D60 -0.49924 0.00000 0.00010 0.00034 0.00044 -0.49880 D61 -1.16023 0.00000 0.00000 -0.00020 -0.00020 -1.16043 D62 0.88302 -0.00001 -0.00002 -0.00025 -0.00027 0.88275 D63 3.00608 0.00000 -0.00001 -0.00023 -0.00024 3.00584 D64 3.00176 0.00000 -0.00004 -0.00017 -0.00021 3.00154 D65 -1.23818 0.00000 -0.00006 -0.00022 -0.00028 -1.23846 D66 0.88488 0.00000 -0.00005 -0.00020 -0.00025 0.88463 D67 0.97078 0.00000 -0.00002 -0.00019 -0.00020 0.97058 D68 3.01403 0.00000 -0.00004 -0.00023 -0.00027 3.01376 D69 -1.14609 0.00000 -0.00003 -0.00022 -0.00024 -1.14633 D70 0.43944 0.00000 -0.00008 -0.00030 -0.00038 0.43906 D71 2.48341 0.00000 -0.00007 -0.00031 -0.00038 2.48303 D72 -1.69789 0.00000 -0.00008 -0.00030 -0.00038 -1.69828 D73 -1.67399 0.00000 -0.00009 -0.00034 -0.00043 -1.67441 D74 0.36999 0.00000 -0.00009 -0.00034 -0.00043 0.36956 D75 2.47187 0.00000 -0.00010 -0.00033 -0.00043 2.47144 D76 2.56316 0.00000 -0.00007 -0.00032 -0.00039 2.56278 D77 -1.67605 0.00000 -0.00007 -0.00032 -0.00039 -1.67644 D78 0.42583 0.00000 -0.00008 -0.00031 -0.00039 0.42544 D79 3.08870 0.00000 0.00001 0.00003 0.00005 3.08875 D80 -1.17012 0.00000 0.00001 0.00005 0.00006 -1.17006 D81 0.96789 0.00000 0.00001 0.00002 0.00003 0.96793 D82 0.94526 0.00000 0.00000 0.00003 0.00003 0.94529 D83 2.96962 0.00000 -0.00001 0.00006 0.00005 2.96967 D84 -1.17555 0.00000 0.00000 0.00002 0.00002 -1.17553 D85 -1.07909 0.00000 0.00000 0.00005 0.00005 -1.07903 D86 0.94528 0.00000 0.00000 0.00007 0.00007 0.94535 D87 3.08329 0.00000 0.00000 0.00004 0.00004 3.08333 D88 1.13625 0.00001 0.00004 -0.00009 -0.00005 1.13620 D89 -1.94463 0.00001 0.00005 -0.00009 -0.00004 -1.94468 D90 -0.97228 0.00000 0.00004 -0.00012 -0.00008 -0.97236 D91 2.23002 0.00000 0.00005 -0.00012 -0.00007 2.22995 D92 -3.02174 0.00000 0.00004 -0.00012 -0.00008 -3.02181 D93 0.18056 0.00000 0.00005 -0.00011 -0.00007 0.18050 D94 -3.00863 0.00000 -0.00001 -0.00003 -0.00004 -3.00867 D95 0.08031 0.00000 0.00002 0.00001 0.00003 0.08034 D96 0.07304 0.00000 -0.00002 -0.00003 -0.00005 0.07299 D97 -3.12121 0.00000 0.00001 0.00001 0.00002 -3.12119 D98 3.02040 0.00000 0.00000 0.00002 0.00002 3.02043 D99 -0.08108 0.00000 -0.00001 0.00001 0.00001 -0.08107 D100 -0.06123 0.00000 0.00001 0.00002 0.00003 -0.06120 D101 3.12047 0.00000 0.00000 0.00001 0.00001 3.12049 D102 -0.01182 0.00000 0.00001 0.00001 0.00002 -0.01180 D103 3.08997 0.00000 0.00000 0.00004 0.00004 3.09001 D104 -3.10074 0.00000 -0.00002 -0.00003 -0.00005 -3.10078 D105 0.00106 0.00000 -0.00003 0.00000 -0.00003 0.00102 D106 -0.01182 0.00000 0.00000 0.00001 0.00000 -0.01181 D107 -3.10066 0.00000 0.00000 -0.00001 -0.00001 -3.10067 D108 3.08979 0.00000 0.00001 0.00001 0.00002 3.08982 D109 0.00095 0.00000 0.00001 0.00000 0.00001 0.00096 D110 3.02070 0.00000 -0.00002 -0.00005 -0.00007 3.02064 D111 -0.06122 0.00000 0.00000 0.00002 0.00001 -0.06121 D112 -0.08096 0.00000 -0.00001 -0.00008 -0.00008 -0.08105 D113 3.12030 0.00000 0.00001 -0.00001 0.00000 3.12029 D114 -3.00893 0.00000 0.00001 0.00004 0.00005 -3.00888 D115 0.07303 0.00000 0.00000 -0.00003 -0.00003 0.07300 D116 0.07994 0.00000 0.00001 0.00006 0.00006 0.08001 D117 -3.12128 0.00000 -0.00001 -0.00001 -0.00002 -3.12130 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.338850D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.124 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1247 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5229 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4737 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1222 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1225 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5185 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5159 -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) 1.5164 -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) 1.5191 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1215 -DE/DX = 0.0 ! ! R18 R(16,18) 1.1219 -DE/DX = 0.0 ! ! R19 R(16,19) 1.5164 -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) 1.5158 -DE/DX = 0.0 ! ! R23 R(22,23) 1.1216 -DE/DX = 0.0 ! ! R24 R(22,24) 1.1224 -DE/DX = 0.0 ! ! R25 R(22,25) 1.5185 -DE/DX = 0.0 ! ! R26 R(25,26) 1.1222 -DE/DX = 0.0 ! ! R27 R(25,27) 1.1225 -DE/DX = 0.0 ! ! R28 R(25,28) 1.523 -DE/DX = 0.0 ! ! R29 R(28,29) 1.1247 -DE/DX = 0.0 ! ! R30 R(28,30) 1.124 -DE/DX = 0.0 ! ! R31 R(28,31) 1.4738 -DE/DX = 0.0 ! ! R32 R(31,32) 1.403 -DE/DX = 0.0 ! ! R33 R(31,33) 1.4026 -DE/DX = 0.0 ! ! R34 R(32,34) 1.3944 -DE/DX = 0.0 ! ! R35 R(32,35) 1.0759 -DE/DX = 0.0 ! ! R36 R(33,36) 1.3944 -DE/DX = 0.0 ! ! R37 R(33,37) 1.076 -DE/DX = 0.0 ! ! R38 R(34,38) 1.4026 -DE/DX = 0.0 ! ! R39 R(34,39) 1.076 -DE/DX = 0.0 ! ! R40 R(36,38) 1.403 -DE/DX = 0.0 ! ! R41 R(36,40) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.9781 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8149 -DE/DX = 0.0 ! ! A3 A(2,1,38) 110.1168 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3623 -DE/DX = 0.0 ! ! A5 A(3,1,38) 109.5975 -DE/DX = 0.0 ! ! A6 A(4,1,38) 112.7879 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0139 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.7316 -DE/DX = 0.0 ! ! A9 A(1,4,7) 113.9145 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.1746 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6523 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.1252 -DE/DX = 0.0 ! ! A13 A(4,7,8) 109.4877 -DE/DX = 0.0 ! ! A14 A(4,7,9) 109.4505 -DE/DX = 0.0 ! ! A15 A(4,7,10) 111.9336 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.1946 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.551 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1056 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.6213 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.4526 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.9122 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.8816 -DE/DX = 0.0 ! ! A23 A(11,10,13) 109.4105 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.3806 -DE/DX = 0.0 ! ! A25 A(10,13,14) 109.3699 -DE/DX = 0.0 ! ! A26 A(10,13,15) 110.2016 -DE/DX = 0.0 ! ! A27 A(10,13,16) 111.5767 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.9698 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.3449 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.2637 -DE/DX = 0.0 ! ! A31 A(13,16,17) 109.3493 -DE/DX = 0.0 ! ! A32 A(13,16,18) 109.2711 -DE/DX = 0.0 ! ! A33 A(13,16,19) 111.5639 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.9724 -DE/DX = 0.0 ! ! A35 A(17,16,19) 109.3736 -DE/DX = 0.0 ! ! A36 A(18,16,19) 110.1971 -DE/DX = 0.0 ! ! A37 A(16,19,20) 109.4022 -DE/DX = 0.0 ! ! A38 A(16,19,21) 109.3791 -DE/DX = 0.0 ! ! A39 A(16,19,22) 112.9131 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.8848 -DE/DX = 0.0 ! ! A41 A(20,19,22) 108.6242 -DE/DX = 0.0 ! ! A42 A(21,19,22) 109.4556 -DE/DX = 0.0 ! ! A43 A(19,22,23) 109.1064 -DE/DX = 0.0 ! ! A44 A(19,22,24) 109.5524 -DE/DX = 0.0 ! ! A45 A(19,22,25) 111.9321 -DE/DX = 0.0 ! ! A46 A(23,22,24) 107.1971 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.4484 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.4867 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.6521 -DE/DX = 0.0 ! ! A50 A(22,25,27) 109.1244 -DE/DX = 0.0 ! ! A51 A(22,25,28) 113.9093 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.1757 -DE/DX = 0.0 ! ! A53 A(26,25,28) 109.0123 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.7386 -DE/DX = 0.0 ! ! A55 A(25,28,29) 108.3631 -DE/DX = 0.0 ! ! A56 A(25,28,30) 108.8184 -DE/DX = 0.0 ! ! A57 A(25,28,31) 112.7756 -DE/DX = 0.0 ! ! A58 A(29,28,30) 106.9783 -DE/DX = 0.0 ! ! A59 A(29,28,31) 109.5995 -DE/DX = 0.0 ! ! A60 A(30,28,31) 110.1232 -DE/DX = 0.0 ! ! A61 A(28,31,32) 120.3645 -DE/DX = 0.0 ! ! A62 A(28,31,33) 120.4217 -DE/DX = 0.0 ! ! A63 A(32,31,33) 119.1239 -DE/DX = 0.0 ! ! A64 A(31,32,34) 120.3903 -DE/DX = 0.0 ! ! A65 A(31,32,35) 119.7462 -DE/DX = 0.0 ! ! A66 A(34,32,35) 119.7949 -DE/DX = 0.0 ! ! A67 A(31,33,36) 120.3701 -DE/DX = 0.0 ! ! A68 A(31,33,37) 119.9531 -DE/DX = 0.0 ! ! A69 A(36,33,37) 119.6372 -DE/DX = 0.0 ! ! A70 A(32,34,38) 120.3701 -DE/DX = 0.0 ! ! A71 A(32,34,39) 119.6367 -DE/DX = 0.0 ! ! A72 A(38,34,39) 119.9539 -DE/DX = 0.0 ! ! A73 A(33,36,38) 120.3909 -DE/DX = 0.0 ! ! A74 A(33,36,40) 119.7959 -DE/DX = 0.0 ! ! A75 A(38,36,40) 119.7444 -DE/DX = 0.0 ! ! A76 A(1,38,34) 120.4224 -DE/DX = 0.0 ! ! A77 A(1,38,36) 120.3646 -DE/DX = 0.0 ! ! A78 A(34,38,36) 119.124 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 170.0597 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 54.0777 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -67.1249 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 54.0749 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -61.907 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 176.8903 -DE/DX = 0.0 ! ! D7 D(38,1,4,5) -67.4434 -DE/DX = 0.0 ! ! D8 D(38,1,4,6) 176.5746 -DE/DX = 0.0 ! ! D9 D(38,1,4,7) 55.372 -DE/DX = 0.0 ! ! D10 D(2,1,38,34) 10.2773 -DE/DX = 0.0 ! ! D11 D(2,1,38,36) -173.184 -DE/DX = 0.0 ! ! D12 D(3,1,38,34) 127.6972 -DE/DX = 0.0 ! ! D13 D(3,1,38,36) -55.764 -DE/DX = 0.0 ! ! D14 D(4,1,38,34) -111.4869 -DE/DX = 0.0 ! ! D15 D(4,1,38,36) 65.0518 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 24.2815 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 141.5094 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) -97.3988 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) 146.7472 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) -96.0249 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 25.0669 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) -96.1426 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) 21.0853 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) 142.1771 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 50.6717 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) -65.6874 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) 172.2154 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -70.9722 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 172.6687 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 50.5715 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) 171.9627 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) 55.6037 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) -66.4936 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) 88.9698 -DE/DX = 0.0 ! ! D35 D(7,10,13,15) -28.3542 -DE/DX = 0.0 ! ! D36 D(7,10,13,16) -149.9246 -DE/DX = 0.0 ! ! D37 D(11,10,13,14) -149.9335 -DE/DX = 0.0 ! ! D38 D(11,10,13,15) 92.7425 -DE/DX = 0.0 ! ! D39 D(11,10,13,16) -28.8279 -DE/DX = 0.0 ! ! D40 D(12,10,13,14) -33.1679 -DE/DX = 0.0 ! ! D41 D(12,10,13,15) -150.4918 -DE/DX = 0.0 ! ! D42 D(12,10,13,16) 87.9378 -DE/DX = 0.0 ! ! D43 D(10,13,16,17) -157.332 -DE/DX = 0.0 ! ! D44 D(10,13,16,18) -40.5545 -DE/DX = 0.0 ! ! D45 D(10,13,16,19) 81.5485 -DE/DX = 0.0 ! ! D46 D(14,13,16,17) -36.2118 -DE/DX = 0.0 ! ! D47 D(14,13,16,18) 80.5658 -DE/DX = 0.0 ! ! D48 D(14,13,16,19) -157.3313 -DE/DX = 0.0 ! ! D49 D(15,13,16,17) 80.5559 -DE/DX = 0.0 ! ! D50 D(15,13,16,18) -162.6665 -DE/DX = 0.0 ! ! D51 D(15,13,16,19) -40.5636 -DE/DX = 0.0 ! ! D52 D(13,16,19,20) -29.077 -DE/DX = 0.0 ! ! D53 D(13,16,19,21) 87.6869 -DE/DX = 0.0 ! ! D54 D(13,16,19,22) -150.1722 -DE/DX = 0.0 ! ! D55 D(17,16,19,20) -150.1824 -DE/DX = 0.0 ! ! D56 D(17,16,19,21) -33.4185 -DE/DX = 0.0 ! ! D57 D(17,16,19,22) 88.7224 -DE/DX = 0.0 ! ! D58 D(18,16,19,20) 92.4909 -DE/DX = 0.0 ! ! D59 D(18,16,19,21) -150.7452 -DE/DX = 0.0 ! ! D60 D(18,16,19,22) -28.6043 -DE/DX = 0.0 ! ! D61 D(16,19,22,23) -66.4762 -DE/DX = 0.0 ! ! D62 D(16,19,22,24) 50.5931 -DE/DX = 0.0 ! ! D63 D(16,19,22,25) 172.2358 -DE/DX = 0.0 ! ! D64 D(20,19,22,23) 171.9879 -DE/DX = 0.0 ! ! D65 D(20,19,22,24) -70.9428 -DE/DX = 0.0 ! ! D66 D(20,19,22,25) 50.7 -DE/DX = 0.0 ! ! D67 D(21,19,22,23) 55.6218 -DE/DX = 0.0 ! ! D68 D(21,19,22,24) 172.6911 -DE/DX = 0.0 ! ! D69 D(21,19,22,25) -65.6662 -DE/DX = 0.0 ! ! D70 D(19,22,25,26) 25.178 -DE/DX = 0.0 ! ! D71 D(19,22,25,27) 142.289 -DE/DX = 0.0 ! ! D72 D(19,22,25,28) -97.282 -DE/DX = 0.0 ! ! D73 D(23,22,25,26) -95.9124 -DE/DX = 0.0 ! ! D74 D(23,22,25,27) 21.1986 -DE/DX = 0.0 ! ! D75 D(23,22,25,28) 141.6276 -DE/DX = 0.0 ! ! D76 D(24,22,25,26) 146.8584 -DE/DX = 0.0 ! ! D77 D(24,22,25,27) -96.0306 -DE/DX = 0.0 ! ! D78 D(24,22,25,28) 24.3984 -DE/DX = 0.0 ! ! D79 D(22,25,28,29) 176.9696 -DE/DX = 0.0 ! ! D80 D(22,25,28,30) -67.043 -DE/DX = 0.0 ! ! D81 D(22,25,28,31) 55.4562 -DE/DX = 0.0 ! ! D82 D(26,25,28,29) 54.1592 -DE/DX = 0.0 ! ! D83 D(26,25,28,30) 170.1465 -DE/DX = 0.0 ! ! D84 D(26,25,28,31) -67.3542 -DE/DX = 0.0 ! ! D85 D(27,25,28,29) -61.827 -DE/DX = 0.0 ! ! D86 D(27,25,28,30) 54.1603 -DE/DX = 0.0 ! ! D87 D(27,25,28,31) 176.6596 -DE/DX = 0.0 ! ! D88 D(25,28,31,32) 65.1025 -DE/DX = 0.0 ! ! D89 D(25,28,31,33) -111.4193 -DE/DX = 0.0 ! ! D90 D(29,28,31,32) -55.7076 -DE/DX = 0.0 ! ! D91 D(29,28,31,33) 127.7706 -DE/DX = 0.0 ! ! D92 D(30,28,31,32) -173.1327 -DE/DX = 0.0 ! ! D93 D(30,28,31,33) 10.3455 -DE/DX = 0.0 ! ! D94 D(28,31,32,34) -172.3819 -DE/DX = 0.0 ! ! D95 D(28,31,32,35) 4.6012 -DE/DX = 0.0 ! ! D96 D(33,31,32,34) 4.1847 -DE/DX = 0.0 ! ! D97 D(33,31,32,35) -178.8321 -DE/DX = 0.0 ! ! D98 D(28,31,33,36) 173.0563 -DE/DX = 0.0 ! ! D99 D(28,31,33,37) -4.6455 -DE/DX = 0.0 ! ! D100 D(32,31,33,36) -3.5083 -DE/DX = 0.0 ! ! D101 D(32,31,33,37) 178.7898 -DE/DX = 0.0 ! ! D102 D(31,32,34,38) -0.6775 -DE/DX = 0.0 ! ! D103 D(31,32,34,39) 177.0421 -DE/DX = 0.0 ! ! D104 D(35,32,34,38) -177.6591 -DE/DX = 0.0 ! ! D105 D(35,32,34,39) 0.0605 -DE/DX = 0.0 ! ! D106 D(31,33,36,38) -0.677 -DE/DX = 0.0 ! ! D107 D(31,33,36,40) -177.6549 -DE/DX = 0.0 ! ! D108 D(37,33,36,38) 177.0321 -DE/DX = 0.0 ! ! D109 D(37,33,36,40) 0.0542 -DE/DX = 0.0 ! ! D110 D(32,34,38,1) 173.0736 -DE/DX = 0.0 ! ! D111 D(32,34,38,36) -3.5078 -DE/DX = 0.0 ! ! D112 D(39,34,38,1) -4.6388 -DE/DX = 0.0 ! ! D113 D(39,34,38,36) 178.7799 -DE/DX = 0.0 ! ! D114 D(33,36,38,1) -172.3992 -DE/DX = 0.0 ! ! D115 D(33,36,38,34) 4.1842 -DE/DX = 0.0 ! ! D116 D(40,36,38,1) 4.5803 -DE/DX = 0.0 ! ! D117 D(40,36,38,34) -178.8363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 23 0.838 Angstoms. Leave Link 103 at Thu May 7 12:38:08 2009, MaxMem= 157286400 cpu: 0.2 (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 -0.403524 1.543581 1.746727 2 1 0 -0.489166 0.472192 1.417870 3 1 0 -1.375978 1.813472 2.243209 4 6 0 -0.233228 2.423230 0.515270 5 1 0 -0.329871 3.499354 0.818461 6 1 0 -1.081219 2.198757 -0.185125 7 6 0 1.082511 2.214138 -0.213378 8 1 0 1.474639 1.186323 0.009322 9 1 0 0.909575 2.270433 -1.320157 10 6 0 2.118323 3.248544 0.180195 11 1 0 2.177880 3.288121 1.302590 12 1 0 1.783523 4.262305 -0.164210 13 6 0 3.493088 2.952954 -0.387294 14 1 0 3.588322 3.428796 -1.398320 15 1 0 3.623166 1.848068 -0.531856 16 6 0 4.595407 3.472980 0.519474 17 1 0 5.531590 3.619717 -0.080259 18 1 0 4.301811 4.479072 0.919707 19 6 0 4.874854 2.516167 1.662191 20 1 0 3.936086 1.950125 1.913590 21 1 0 5.634736 1.758293 1.335722 22 6 0 5.366581 3.217863 2.912625 23 1 0 6.376199 3.662833 2.710946 24 1 0 4.674860 4.065084 3.164562 25 6 0 5.458829 2.270334 4.095610 26 1 0 5.594970 1.219073 3.727396 27 1 0 6.366214 2.528651 4.703799 28 6 0 4.250464 2.319223 5.021285 29 1 0 4.390161 1.547410 5.827357 30 1 0 4.222481 3.321957 5.528300 31 6 0 2.980569 2.072426 4.315274 32 6 0 2.726537 0.823689 3.728218 33 6 0 2.042813 3.103623 4.159024 34 6 0 1.600567 0.636726 2.927288 35 1 0 3.430063 0.019967 3.857553 36 6 0 0.909580 2.912283 3.369453 37 1 0 2.214834 4.060599 4.619881 38 6 0 0.701337 1.691104 2.710808 39 1 0 1.442645 -0.311775 2.444391 40 1 0 0.215515 3.721692 3.225286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123991 0.000000 3 H 1.124723 1.807388 0.000000 4 C 1.522915 2.164888 2.159503 0.000000 5 H 2.166138 3.090045 2.442630 1.122189 0.000000 6 H 2.149553 2.429227 2.476314 1.122511 1.806450 7 C 2.549502 2.857537 3.498502 1.518491 2.170551 8 H 2.583352 2.520024 3.675538 2.168578 3.043201 9 H 3.414429 3.561873 4.257951 2.167519 2.760464 10 C 3.423542 4.004869 4.304137 2.514600 2.542429 11 H 3.147114 3.880191 3.960967 2.679804 2.562775 12 H 3.978231 4.693938 4.666358 2.812681 2.452381 13 C 4.660898 5.027041 5.650289 3.870486 4.045666 14 H 5.420350 5.770472 6.365083 4.390585 4.502369 15 H 4.636689 4.754549 5.717833 4.037209 4.491837 16 C 5.497094 5.971995 6.432936 4.941427 4.934415 17 H 6.547809 6.957069 7.508363 5.917716 5.931181 18 H 5.607249 6.265517 6.410488 4.995661 4.735248 19 C 5.367899 5.745454 6.316982 5.236083 5.363553 20 H 4.361804 4.691788 5.324034 4.422929 4.668812 21 H 6.056039 6.258033 7.069419 5.962237 6.235013 22 C 6.120184 6.637980 6.919721 6.143013 6.075716 23 H 7.168374 7.680200 7.983430 7.074046 6.969906 24 H 5.844504 6.528934 6.521602 5.814100 5.556220 25 C 6.357090 6.766258 7.096104 6.726196 6.764558 26 H 6.325368 6.550454 7.151939 6.762812 6.983217 27 H 7.452784 7.875442 8.155214 7.817130 7.802286 28 C 5.743165 6.233796 6.295263 6.357552 6.327393 29 H 6.295313 6.663895 6.794502 7.096551 7.153867 30 H 6.234006 6.871420 6.664089 6.766943 6.552706 31 C 4.281260 4.795284 4.831149 4.989146 5.022234 32 C 3.773835 3.975173 4.473874 4.652072 4.996749 33 C 3.773258 4.566100 4.125890 4.349740 4.116503 34 C 2.496495 2.583098 3.272998 3.517417 4.045785 35 H 4.633936 4.638632 5.377805 5.510555 5.956451 36 C 2.496162 3.423333 2.774812 3.113124 2.896282 37 H 4.631003 5.517350 4.857168 5.051912 4.608830 38 C 1.473747 2.138862 2.132805 2.495957 2.813207 39 H 2.708767 2.323842 3.535786 3.743034 4.506680 40 H 2.704351 3.784518 2.671820 3.038348 2.477839 6 7 8 9 10 6 H 0.000000 7 C 2.163969 0.000000 8 H 2.755946 1.122391 0.000000 9 H 2.292749 1.121622 1.806130 0.000000 10 C 3.387120 1.515850 2.167091 2.160747 0.000000 11 H 3.744561 2.156718 2.566057 3.085951 1.124671 12 H 3.530640 2.165369 3.096319 2.463241 1.121792 13 C 4.640471 2.527247 2.711536 2.830302 1.516376 14 H 4.978901 3.026313 3.387889 2.919520 2.164508 15 H 4.730163 2.586573 2.312347 2.857164 2.175523 16 C 5.860392 3.802919 3.902339 4.291354 2.510264 17 H 6.764567 4.667727 4.731626 4.972015 3.443254 18 H 5.949580 4.096059 4.434399 4.626266 2.613177 19 C 6.244048 4.241562 4.007733 4.967718 3.214211 20 H 5.444242 3.568835 3.204427 4.440663 2.827510 21 H 6.900075 4.830140 4.403737 5.444550 3.990144 22 C 7.225563 5.397464 5.263415 6.219242 4.244796 23 H 8.132886 6.218804 6.120226 6.933437 4.970497 24 H 6.916360 5.267016 5.337062 6.124611 4.013611 25 C 7.816779 6.141880 5.809183 7.072923 5.238927 26 H 7.799942 6.073067 5.549980 6.966784 5.365488 27 H 8.914857 7.224615 6.911401 8.132013 6.247065 28 C 7.453057 6.119531 5.840243 7.167831 5.370830 29 H 8.155377 6.919216 6.517682 7.982743 6.320248 30 H 7.876169 6.637284 6.524622 7.680001 5.747617 31 C 6.063634 4.912371 4.646959 6.007187 4.384700 32 C 5.630637 4.491364 3.940678 5.557024 4.340313 33 C 5.426784 4.564128 4.606397 5.656842 3.982184 34 C 4.395342 3.552519 2.971942 4.602961 3.825726 35 H 6.437548 5.186315 4.471348 6.182729 5.066294 36 C 4.136112 3.654311 3.819517 4.733330 3.427171 37 H 6.117067 5.296410 5.483303 6.339752 4.514373 38 C 3.438261 2.994949 2.854965 4.077703 3.292032 39 H 4.425721 3.684246 2.859175 4.596062 4.273055 40 H 3.953701 3.853415 4.284380 4.821714 3.621758 11 12 13 14 15 11 H 0.000000 12 H 1.804455 0.000000 13 C 2.167446 2.164897 0.000000 14 H 3.050255 2.339886 1.121458 0.000000 15 H 2.743683 3.057448 1.121869 1.802962 0.000000 16 C 2.547917 2.999525 1.519133 2.166589 2.165846 17 H 3.642746 3.803679 2.166641 2.355849 2.642870 18 H 2.464963 2.750207 2.165946 2.642990 3.080548 19 C 2.828232 3.992627 2.510070 3.443078 2.612838 20 H 2.292344 3.781132 2.548721 3.643646 2.467497 21 H 3.780387 4.832361 2.997108 3.801759 2.746329 22 C 3.572809 4.836950 3.803895 4.668077 4.096375 23 H 4.444070 5.451473 4.291311 4.971227 4.624752 24 H 3.210222 4.413554 3.905010 4.733427 4.436748 25 C 4.427355 5.968408 4.942321 5.918116 4.996140 26 H 4.673023 6.239631 4.935071 5.931482 4.735491 27 H 5.448592 6.906818 5.861239 6.764821 5.949755 28 C 4.366126 6.062238 5.497996 6.548352 5.608285 29 H 5.328956 7.075598 6.434452 7.509525 6.412352 30 H 4.694482 6.263980 5.971803 6.956410 6.265542 31 C 3.346414 5.127794 4.811668 5.903749 4.894684 32 C 3.501160 5.278670 4.696681 5.814692 4.472307 33 C 2.865571 4.483317 4.774412 5.777405 5.106690 34 C 3.162724 4.768192 4.464638 5.518850 4.186159 35 H 4.333200 6.073146 5.159953 6.266527 4.758797 36 C 2.453927 3.882411 4.559531 5.493096 4.869940 37 H 3.406245 4.807728 5.285132 6.205190 5.780924 38 C 2.591085 4.005987 4.357107 5.314056 4.367676 39 H 3.847536 5.276667 4.783431 5.776004 4.275236 40 H 2.781298 3.773539 4.938034 5.730563 5.407279 16 17 18 19 20 16 C 0.000000 17 H 1.121450 0.000000 18 H 1.121876 1.802992 0.000000 19 C 1.516372 2.164546 2.175466 0.000000 20 H 2.167337 3.051001 2.741738 1.124674 0.000000 21 H 2.164859 2.341056 3.058168 1.121773 1.804479 22 C 2.527244 3.024247 2.587683 1.515835 2.156745 23 H 2.830161 2.916514 2.859697 2.160733 3.085984 24 H 2.711714 3.385440 2.312991 2.167086 2.565886 25 C 3.870479 4.389080 4.037768 2.514555 2.680017 26 H 4.045984 4.501705 4.492546 2.542851 2.564415 27 H 4.640699 4.977373 4.731305 3.387578 3.745061 28 C 4.660090 5.418332 4.635787 3.422303 3.145287 29 H 5.650094 6.363745 5.717295 4.303722 3.960547 30 H 5.024959 5.767006 4.752297 4.002709 3.876863 31 C 4.356300 5.312488 4.366634 3.289996 2.587674 32 C 4.561519 5.494597 4.871451 3.427567 2.454535 33 C 4.460771 5.514475 4.181877 3.820960 3.155473 34 C 4.776082 5.778972 5.107906 3.981673 2.864829 35 H 4.942074 5.734194 5.410591 3.624645 2.785778 36 C 4.692769 5.810676 4.468032 4.335326 3.493569 37 H 4.777631 5.769451 4.268708 4.267189 3.839377 38 C 4.810489 5.902623 4.893283 4.381618 3.341594 39 H 5.288628 6.208862 5.783744 4.515435 3.408107 40 H 5.154293 6.260806 4.752592 5.060237 4.324540 21 22 23 24 25 21 H 0.000000 22 C 2.165381 0.000000 23 H 2.463388 1.121606 0.000000 24 H 3.096337 1.122379 1.806135 0.000000 25 C 2.812492 1.518478 2.167468 2.168545 0.000000 26 H 2.452029 2.170525 2.759611 3.043545 1.122170 27 H 3.531636 2.163928 2.293018 2.755096 1.122484 28 C 3.976710 2.549455 3.414923 2.583711 1.522960 29 H 4.665642 3.498496 4.258095 3.675624 2.159540 30 H 4.692250 2.856844 3.562608 2.518757 2.164963 31 C 4.002626 2.995414 4.078427 2.857525 2.495835 32 C 3.880096 3.656104 4.734512 3.823652 3.113386 33 C 4.762652 3.551619 4.603028 2.973387 3.516753 34 C 4.479454 4.565670 5.657807 4.610988 4.349693 35 H 3.773856 3.856103 4.823370 4.288674 3.039196 36 C 5.272082 4.490761 5.557057 3.943129 4.651351 37 H 5.270867 3.682178 4.595563 2.858269 3.742113 38 C 5.121895 4.912864 6.007643 4.650867 4.988679 39 H 4.804993 5.298572 6.341018 5.488421 5.052083 40 H 6.065752 5.185083 6.182397 4.472960 5.509650 26 27 28 29 30 26 H 0.000000 27 H 1.806426 0.000000 28 C 2.166143 2.149665 0.000000 29 H 2.443196 2.475884 1.124705 0.000000 30 H 3.090162 2.429965 1.123976 1.807365 0.000000 31 C 2.812278 3.438269 1.473769 2.132835 2.138950 32 C 2.895554 4.135928 2.496196 2.774490 3.423373 33 C 4.044212 4.395358 2.496497 3.273404 2.583319 34 C 4.115161 5.426487 3.773270 4.125721 4.566197 35 H 2.478229 3.953557 2.704423 2.671141 3.784502 36 C 4.994794 5.630499 3.773828 4.474217 3.975395 37 H 4.505122 4.425818 2.708746 3.536405 2.324105 38 C 5.020350 6.063360 4.281255 4.831247 4.795456 39 H 4.607754 6.116738 4.631023 4.856838 5.517426 40 H 5.954306 6.437426 4.633934 5.378284 4.638905 31 32 33 34 35 31 C 0.000000 32 C 1.403036 0.000000 33 C 1.402557 2.418919 0.000000 34 C 2.427373 1.394365 2.792550 0.000000 35 H 2.150381 1.075939 3.394743 2.143091 0.000000 36 C 2.426712 2.791464 1.394364 2.418911 3.867372 37 H 2.152201 3.396246 1.076004 3.868475 4.287730 38 C 2.813293 2.426720 2.427365 1.402566 3.399069 39 H 3.398503 2.141465 3.868477 1.076003 2.461079 40 H 3.399070 3.867376 2.143104 3.394729 4.943263 36 37 38 39 40 36 C 0.000000 37 H 2.141469 0.000000 38 C 1.403017 3.398491 0.000000 39 H 3.396240 4.944359 2.152217 0.000000 40 H 1.075943 2.461104 2.150348 4.287715 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): 0.7059889 0.4777205 0.3307330 Leave Link 202 at Thu May 7 12:38:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-50-4-1\FOpt\ONIOM(CASSCF/6-31G(d):AM1)\Mixed\C16H24\ALASO RO\07-May-2009\0\\#p oniom(casscf(6,6)/6-31g(d):am1) pop=full guess=re ad nosymm opt\\essai oniom 3 --- > calcul des orbitale en vue du cass\ \0,1\C,-0.4035236916,1.5435805178,1.7467274177\H,-0.4891657672,0.47219 17953,1.4178704254\H,-1.3759776717,1.8134723443,2.243209126\C,-0.23322 75287,2.423229527,0.5152703186\H,-0.3298707604,3.4993538211,0.81846086 55\H,-1.0812192507,2.1987565926,-0.1851245167\C,1.0825110186,2.2141380 213,-0.2133776838\H,1.4746387872,1.1863232092,0.0093218507\H,0.9095750 288,2.2704327709,-1.3201571471\C,2.1183233079,3.24854394,0.1801946557\ H,2.1778800187,3.2881212283,1.3025903235\H,1.7835230265,4.2623053174,- 0.1642104677\C,3.4930881916,2.9529537125,-0.387294357\H,3.5883219534,3 .4287955967,-1.39832024\H,3.6231658316,1.8480681764,-0.5318558952\C,4. 5954068908,3.4729802014,0.5194743961\H,5.5315898613,3.6197174494,-0.08 02594514\H,4.3018105957,4.4790715043,0.9197074649\C,4.8748541934,2.516 1673662,1.6621912588\H,3.9360858857,1.9501253475,1.9135899821\H,5.6347 358863,1.758293429,1.3357220487\C,5.3665813456,3.2178632847,2.91262490 98\H,6.3761985378,3.6628332588,2.7109464475\H,4.6748603189,4.065084454 8,3.1645624199\C,5.458828578,2.2703337589,4.0956104093\H,5.5949699547, 1.2190726085,3.7273959232\H,6.3662143893,2.5286508862,4.7037988415\C,4 .2504638359,2.3192229124,5.0212846304\H,4.3901607917,1.5474100748,5.82 73565658\H,4.2224812596,3.3219569169,5.5282996846\C,2.9805685191,2.072 4261452,4.3152736103\C,2.7265371281,0.8236893417,3.728218229\C,2.04281 33917,3.103623238,4.1590239677\C,1.6005674447,0.6367264805,2.927287599 8\H,3.4300627032,0.0199674462,3.857553088\C,0.9095797399,2.9122831008, 3.3694527142\H,2.2148343291,4.0605993578,4.6198808371\C,0.7013365149,1 .6911039575,2.7108076664\H,1.4426448793,-0.3117749018,2.4443910245\H,0 .2155145314,3.7216918095,3.2252860562\\Version=EM64L-GDVRevH.01\HF=0.0 392177\RMSD=4.597e-09\RMSF=6.944e-06\Dipole=0.0170121,0.0101568,-0.026 7136\PG=C01 [X(C16H24)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 34 minutes 3.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian DV at Thu May 7 12:38:08 2009.